lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC1=NOC2(C1)CN1CCC2CC1.O=C(O)/C=C/C(=O)O
InChIKey: AHWAVMPYZDAZEL-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting relative to acetylcholine
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 196.25, ALogP 0.83, HBA 4, HBD 0, PSA 34.06, QED 0.58
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc(C2=NOC3(C2)CN2CCC3CC2)cc1
InChIKey: FWMURATWHGLMJV-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting relative to acetylcholine
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 242.32, ALogP 2.28, HBA 3, HBD 0, PSA 24.83, QED 0.75
Compound (SMILES): C[N+]12CCC(CC1)C1(CC(Br)=NO1)C2.[I-]
InChIKey: AVZFONQTENQFLU-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting relative to acetylcholine
Measurement: Ki = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 260.15, ALogP 1.72, HBA 2, HBD 0, PSA 21.59, QED 0.61
Compound (SMILES): BrC1=NOC2(C1)CN1CCC2C1.O=C(O)/C=C/C(=O)O
InChIKey: SGZZTQJOJMGLBN-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting relative to acetylcholine
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 231.09, ALogP 1.19, HBA 3, HBD 0, PSA 24.83, QED 0.63
Compound (SMILES): COC1=NOC2(C1)CN1CCC2C1.O=C(O)/C=C/C(=O)O
InChIKey: XWVBMZVJXIOASZ-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting relative to acetylcholine
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 182.22, ALogP 0.44, HBA 4, HBD 0, PSA 34.06, QED 0.54
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc(C2=NOC3(C2)CN2CCC3C2)cc1
InChIKey: HVAOBNHIUWEPBC-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting relative to acetylcholine
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 228.29, ALogP 1.89, HBA 3, HBD 0, PSA 24.83, QED 0.73
Compound (SMILES): C[N+]12CCC(C1)C1(CC(Br)=NO1)C2.[I-]
InChIKey: DHEVTKUOVOVUBZ-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting relative to acetylcholine
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 246.13, ALogP 1.33, HBA 2, HBD 0, PSA 21.59, QED 0.59
Compound (SMILES): COC1=NOC2(C1)C[N+]1(C)CCC2C1.[I-]
InChIKey: IUZLHXYWTXOOIK-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting relative to acetylcholine
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 197.26, ALogP 0.59, HBA 3, HBD 0, PSA 30.82, QED 0.53
Compound (SMILES): C[N+]12CCC(C1)C1(CC(c3ccccc3)=NO1)C2.[I-]
InChIKey: ODWPXBGYCOJOPP-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting relative to acetylcholine
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 243.33, ALogP 2.03, HBA 2, HBD 0, PSA 21.59, QED 0.69
Compound (SMILES): CN1CCCC2(CC(Br)=NO2)C1.O=C(O)/C=C/C(=O)O
InChIKey: IVQFVBNZZCYZBY-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting relative to acetylcholine
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 233.11, ALogP 1.58, HBA 3, HBD 0, PSA 24.83, QED 0.63
Compound (SMILES): COC1=NOC2(CCCN(C)C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: KCZUBBDTCVRYQR-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting relative to acetylcholine
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 184.24, ALogP 0.83, HBA 4, HBD 0, PSA 34.06, QED 0.56
Compound (SMILES): CN1CCCC2(CC(c3ccccc3)=NO2)C1.O=C(O)/C=C/C(=O)O
InChIKey: VVKYJUOBQHCBQX-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting relative to acetylcholine
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 230.31, ALogP 2.28, HBA 3, HBD 0, PSA 24.83, QED 0.74
Compound (SMILES): C[N+]1(C)CCCC2(CC(Br)=NO2)C1.[I-]
InChIKey: CAAWGAQQHVAQQD-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting relative to acetylcholine
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 248.14, ALogP 1.72, HBA 2, HBD 0, PSA 21.59, QED 0.6
Compound (SMILES): COC1=NOC2(CCC[N+](C)(C)C2)C1.[I-]
InChIKey: FCVDHAMTNYMRDI-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting relative to acetylcholine
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 199.27, ALogP 0.98, HBA 3, HBD 0, PSA 30.82, QED 0.54
Compound (SMILES): C[N+]1(C)CCCC2(CC(c3ccccc3)=NO2)C1.[I-]
InChIKey: PQUGQSUMHSDWPO-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting relative to acetylcholine
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 245.35, ALogP 2.42, HBA 2, HBD 0, PSA 21.59, QED 0.7
Compound (SMILES): BrC1=NOC2(CCCNC2)C1.O=C(O)/C=C/C(=O)O
InChIKey: XLHVGALCMFSQNT-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting relative to acetylcholine
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 219.08, ALogP 1.24, HBA 3, HBD 1, PSA 33.62, QED 0.66
Compound (SMILES): COC1=NOC2(CCCNC2)C1.O=C(O)/C=C/C(=O)O
InChIKey: JYSZNIAIHWXQSJ-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting relative to acetylcholine
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 170.21, ALogP 0.49, HBA 4, HBD 1, PSA 42.85, QED 0.57
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc(C2=NOC3(CCCNC3)C2)cc1
InChIKey: DQEIPONWXQRCDK-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortical membranes by beta counting relative to acetylcholine
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 216.28, ALogP 1.93, HBA 3, HBD 1, PSA 33.62, QED 0.78
Compound (SMILES): CCCS(=O)(=O)c1cccc(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIKey: STRSTNFXQCOCRS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 in human blood cells assessed as inhibition of PGD2-induced eosinophil cell shape change after 10 mins by flow cytometry
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 392.86, ALogP 3.39, HBA 4, HBD 1, PSA 80.67, QED 0.76
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C#Cc1cccc(S(=O)(=O)CCO)c1
InChIKey: RZNMYGLQBDASEC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 in human blood cells assessed as inhibition of PGD2-induced eosinophil cell shape change after 10 mins by flow cytometry
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 394.83, ALogP 1.97, HBA 5, HBD 2, PSA 100.9, QED 0.73
Compound (SMILES): Cc1ccc(S(C)(=O)=O)cc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIKey: FFVBZKJBDXRDAF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 in human blood cells assessed as inhibition of PGD2-induced eosinophil cell shape change after 10 mins by flow cytometry
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 378.83, ALogP 2.92, HBA 4, HBD 1, PSA 80.67, QED 0.83
Compound (SMILES): CS(=O)(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIKey: KCJQHDUQYTVWEZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 in human blood cells assessed as inhibition of PGD2-induced eosinophil cell shape change after 10 mins by flow cytometry
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 382.8, ALogP 2.75, HBA 4, HBD 1, PSA 80.67, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(Cl)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIKey: GPCYWIOJCNFMQO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 in human blood cells assessed as inhibition of PGD2-induced eosinophil cell shape change after 10 mins by flow cytometry
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 399.25, ALogP 3.26, HBA 4, HBD 1, PSA 80.67, QED 0.8
Compound (SMILES): CCCc1ccc(S(C)(=O)=O)cc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIKey: IWYDNVINBPQDPL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 in human blood cells assessed as inhibition of PGD2-induced eosinophil cell shape change after 10 mins by flow cytometry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 406.89, ALogP 3.56, HBA 4, HBD 1, PSA 80.67, QED 0.74
Compound (SMILES): CC(C)c1ccc(S(C)(=O)=O)cc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIKey: JYAOXMZQLSENSK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 in human blood cells assessed as inhibition of PGD2-induced eosinophil cell shape change after 10 mins by flow cytometry
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 406.89, ALogP 3.73, HBA 4, HBD 1, PSA 80.67, QED 0.76
Compound (SMILES): CCCS(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIKey: QFQUBMNSUVCILE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 in human blood cells assessed as inhibition of PGD2-induced eosinophil cell shape change after 10 mins by flow cytometry
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 406.89, ALogP 3.7, HBA 4, HBD 1, PSA 80.67, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)C(C)C)cc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIKey: PJHFYYKXUBMUSI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 in human blood cells assessed as inhibition of PGD2-induced eosinophil cell shape change after 10 mins by flow cytometry
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 406.89, ALogP 3.69, HBA 4, HBD 1, PSA 80.67, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)CC(C)C)cc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIKey: WSDCHPMZIARANQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 in human blood cells assessed as inhibition of PGD2-induced eosinophil cell shape change after 10 mins by flow cytometry
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 420.91, ALogP 3.94, HBA 4, HBD 1, PSA 80.67, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccccc2)cc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIKey: ONUHAMHIYVJDSO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 in human blood cells assessed as inhibition of PGD2-induced eosinophil cell shape change after 10 mins by flow cytometry
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 440.9, ALogP 4.34, HBA 4, HBD 1, PSA 80.67, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)CCCO)cc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIKey: HXFQHYOBBDZAOC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 in human blood cells assessed as inhibition of PGD2-induced eosinophil cell shape change after 10 mins by flow cytometry
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 422.89, ALogP 2.67, HBA 5, HBD 2, PSA 100.9, QED 0.67
Compound (SMILES): CCCS(=O)(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIKey: FLVRGQWJTKWGBU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 in human blood cells assessed as inhibition of PGD2-induced eosinophil cell shape change after 10 mins by flow cytometry
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 410.85, ALogP 3.53, HBA 4, HBD 1, PSA 80.67, QED 0.58
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIKey: WDFVQSRUDGXQAS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 in human blood cells assessed as inhibition of PGD2-induced eosinophil cell shape change after 10 mins by flow cytometry
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 410.85, ALogP 3.52, HBA 4, HBD 1, PSA 80.67, QED 0.6
Compound (SMILES): CCCS(=O)(=O)c1ccc(Cl)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIKey: HQQUXMLCDWOXMS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 in human blood cells assessed as inhibition of PGD2-induced eosinophil cell shape change after 10 mins by flow cytometry
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 427.31, ALogP 4.04, HBA 4, HBD 1, PSA 80.67, QED 0.7
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(Cl)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIKey: VJZSIKLDYXSROZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 in human blood cells assessed as inhibition of PGD2-induced eosinophil cell shape change after 10 mins by flow cytometry
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 427.31, ALogP 4.04, HBA 4, HBD 1, PSA 80.67, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIKey: BOLWIGKCJJPSMH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 in human blood cells assessed as inhibition of PGD2-induced eosinophil cell shape change after 10 mins by flow cytometry
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 407.88, ALogP 2.76, HBA 4, HBD 1, PSA 83.91, QED 0.77
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIKey: XKFIKOFJKWOTPJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 in human blood cells assessed as inhibition of PGD2-induced eosinophil cell shape change after 10 mins by flow cytometry
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 411.84, ALogP 2.59, HBA 4, HBD 1, PSA 83.91, QED 0.76
Compound (SMILES): CCNS(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIKey: MZKDGZDOOBZZAM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 in human blood cells assessed as inhibition of PGD2-induced eosinophil cell shape change after 10 mins by flow cytometry
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 407.88, ALogP 2.81, HBA 4, HBD 2, PSA 92.7, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(C)C)cc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIKey: LDVYBGWKYHWDHB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 in human blood cells assessed as inhibition of PGD2-induced eosinophil cell shape change after 10 mins by flow cytometry
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 421.9, ALogP 3.2, HBA 4, HBD 2, PSA 92.7, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C(C)C)cc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIKey: BXTGMMHDSTWWKQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 in human blood cells assessed as inhibition of PGD2-induced eosinophil cell shape change after 10 mins by flow cytometry
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 435.93, ALogP 3.54, HBA 4, HBD 1, PSA 83.91, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2C)cc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIKey: WOCHMQRAVLKLMG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 in human blood cells assessed as inhibition of PGD2-induced eosinophil cell shape change after 10 mins by flow cytometry
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 461.97, ALogP 4.07, HBA 4, HBD 1, PSA 83.91, QED 0.68
Compound (SMILES): COCCN(C)S(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIKey: XTDSCYOOKNWQST-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 in human blood cells assessed as inhibition of PGD2-induced eosinophil cell shape change after 10 mins by flow cytometry
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 451.93, ALogP 2.78, HBA 5, HBD 1, PSA 93.14, QED 0.62
Compound (SMILES): COCCNS(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIKey: HZLZJBCEVLUEPY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 in human blood cells assessed as inhibition of PGD2-induced eosinophil cell shape change after 10 mins by flow cytometry
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 437.9, ALogP 2.44, HBA 5, HBD 2, PSA 101.93, QED 0.49
Compound (SMILES): CN(C)S(=O)(=O)c1cncc(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIKey: GVVMGHKQPNXBDL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 in human blood cells assessed as inhibition of PGD2-induced eosinophil cell shape change after 10 mins by flow cytometry
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 394.84, ALogP 1.85, HBA 5, HBD 1, PSA 96.8, QED 0.78
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C#Cc1ccc2c(c1)S(=O)(=O)c1ccccc1-2
InChIKey: UXMFLHAANXVUMN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 in human blood cells assessed as inhibition of PGD2-induced eosinophil cell shape change after 10 mins by flow cytometry
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 424.86, ALogP 4.02, HBA 4, HBD 1, PSA 80.67, QED 0.5
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(=O)n(-c3ccc(Cl)cc3)n2)cc1
InChIKey: VNILVLXMZOAUEX-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat H3R expressed in CHO cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 393.92, ALogP 4.58, HBA 4, HBD 0, PSA 38.13, QED 0.64
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(=O)n(Cc3ccccc3)n2)cc1
InChIKey: KCXHNBVFVBHGSG-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat H3R expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 373.5, ALogP 3.99, HBA 4, HBD 0, PSA 38.13, QED 0.66
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(=O)n(-c3ccccn3)n2)cc1
InChIKey: DPBOMZYEIMRMQH-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat H3R expressed in CHO cells
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 360.46, ALogP 3.32, HBA 5, HBD 0, PSA 51.02, QED 0.7
Compound (SMILES): CCCCNc1ccc(C(=O)OCC[N+](C)(C)CCCNCCCN)cc1
InChIKey: OTTSSUDDBLCSJS-UHFFFAOYSA-O
Target: Cyclic nucleotide-gated channel alpha-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q00194
Assay: Apparent dissociation constant against Cyclic nucleotide gated channel alpha 1 at 0 mV
Measurement: Kd = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 379.57, ALogP 2.46, HBA 5, HBD 3, PSA 76.38, QED 0.25
Compound (SMILES): C/C(=C\CN(C)Cc1ccccc1)c1ccccc1.Cl
InChIKey: XILJQLZTFRUGEN-ZUQRMPMESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 251.37, ALogP 4.22, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): COc1ccc(/C(C)=C/CN(C)Cc2ccccc2)cc1.Cl
InChIKey: XXNDPDVRTQUXMJ-ZUQRMPMESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 281.4, ALogP 4.23, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): COc1cccc(/C(C)=C/CN(C)Cc2ccccc2)c1.Cl
InChIKey: ZLTPYFSWVWLXCW-CLNHMMGSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69593 from kappa opioid receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 281.4, ALogP 4.23, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): C/C(=C\CN1CCC(Cc2ccccc2)CC1)c1ccccc1.Cl
InChIKey: BOIPFYZSYAWJEW-NNTHFVATSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 305.46, ALogP 5.04, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): COc1ccc(/C(C)=C/CN2CCC(Cc3ccccc3)CC2)cc1.Cl
InChIKey: LWYIHPSHWOKDEX-NNTHFVATSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 335.49, ALogP 5.05, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): COc1cccc(/C(C)=C/CN2CCC(Cc3ccccc3)CC2)c1.Cl
InChIKey: XJDNGVBCOZCWME-YLFUTEQJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69593 from kappa opioid receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 335.49, ALogP 5.05, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): O=C1CC(c2cccc(NC(=O)c3ccc(Cl)c(C(F)(F)F)c3)c2)=Nc2cnn(Cc3ccccc3)c2N1
InChIKey: QLQOCYLHRICUMN-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human CRAF using [gamma-33P]ATP after 40 mins by scintillation counting
Measurement: IC50 = 960.9 nM (pChEMBL 6.019999980926514)
Descriptors: MW 537.93, ALogP 6.32, HBA 5, HBD 2, PSA 88.38, QED 0.31
Compound (SMILES): CCN(Cc1cc(-c2ccc(OC)cn2)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)C1CC1
InChIKey: JELRQODXPDQHAN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 in human blood cells assessed as inhibition of PGD2-induced eosinophil cell shape change after 10 mins by flow cytometry
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 474.56, ALogP 4.82, HBA 5, HBD 1, PSA 88.96, QED 0.45
Compound (SMILES): C=CCCCNc1c2c(nc3ccc(OC)cc13)CCCC2
InChIKey: SUYXUDHQNHYYJQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE after 5 mins using spectrophotometer by Ellman's method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 296.41, ALogP 4.5, HBA 3, HBD 1, PSA 34.15, QED 0.63
Compound (SMILES): COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)CNC(C)=O)C[C@H]1c1ccccc1
InChIKey: KEBGEOSFYGRLDX-SFTDATJTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 531.54, ALogP 2.3, HBA 8, HBD 2, PSA 114.27, QED 0.46
Compound (SMILES): O=C(N[C@@H]1c2ccccc2-c2c(-c3nc4cnccc4[nH]3)cccc21)c1ccnc2[nH]ccc12
InChIKey: UIRMQSUQFQMQHL-XMMPIXPASA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human Hsp90beta after overnight incubation by fluorescence polarization assay
Measurement: Kd = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 442.48, ALogP 5, HBA 4, HBD 3, PSA 99.35, QED 0.36
Compound (SMILES): Cc1cc(-c2ccc3c(O)cccc3c2)ccc1O
InChIKey: HDYXEWLQLJBJIU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2 using [3H]E2 as substrate by HPLC analysis
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 250.3, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): Oc1ccc(-c2ccc3c(O)cccc3c2)cc1-c1ccccc1
InChIKey: VLLWMOKEJRLJDN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2 using [3H]E2 as substrate by HPLC analysis
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 312.37, ALogP 5.59, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): Oc1ccc(-c2ccc3c(O)cccc3c2)c(F)c1
InChIKey: ZNZGPFWQDDQBEJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2 using [3H]E2 as substrate by HPLC analysis
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 254.26, ALogP 4.06, HBA 2, HBD 2, PSA 40.46, QED 0.69
Compound (SMILES): Oc1ccc(-c2ccc3c(O)cccc3c2)cc1F
InChIKey: OMRBOVLFVIELNK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2 using [3H]E2 as substrate by HPLC analysis
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 254.26, ALogP 4.06, HBA 2, HBD 2, PSA 40.46, QED 0.69
Compound (SMILES): Oc1cc(F)c(-c2ccc3c(O)cccc3c2)cc1F
InChIKey: IGPHVZNBHOCRCA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2 using [3H]E2 as substrate by HPLC analysis
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 272.25, ALogP 4.2, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): Oc1ccc(-c2ccc3c(O)cccc3c2)c(C(F)(F)F)c1
InChIKey: RSPQKOGSXGQGTP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2 using [3H]E2 as substrate by HPLC analysis
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 304.27, ALogP 4.94, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): Oc1ccc(-c2ccc3c(O)cccc3c2)cc1C(F)(F)F
InChIKey: RBRJVQYANZHRMU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2 using [3H]E2 as substrate by HPLC analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 304.27, ALogP 4.94, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): Oc1ccc(-c2ccc3c(O)cccc3c2)cc1Cl
InChIKey: YWYJJXVUJPJENN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2 using [3H]E2 as substrate by HPLC analysis
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 270.71, ALogP 4.57, HBA 2, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)C1=O
InChIKey: SMPAHDBHYSCFQF-MELYXSMSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in human HEK293 cells overexpressing APP 695 swedish mutation assessed as inhibition of amyloid beta (1 to 40) production by ELISA method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 642.84, ALogP 4.03, HBA 6, HBD 4, PSA 120, QED 0.18
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C2Cc3ccccc3CN2)C1=O
InChIKey: XLKDNRYXYLCLKU-BVSVGFMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in human HEK293 cells overexpressing APP 695 swedish mutation assessed as inhibition of amyloid beta (1 to 40) production by immunoprecipitation assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 660.81, ALogP 4.22, HBA 5, HBD 4, PSA 110.77, QED 0.22
Compound (SMILES): CC(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C2Cc3ccccc3CN2)C1=O
InChIKey: JJJDOYFRIVNWHV-RNAVXUIWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in human HEK293 cells overexpressing APP 695 swedish mutation assessed as inhibition of amyloid beta (1 to 40) production by immunoprecipitation assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 660.81, ALogP 4.22, HBA 5, HBD 4, PSA 110.77, QED 0.22
Compound (SMILES): CCCOc1cccc2c1CNC([C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)[C@H](CCc1ccccc1)N1CC[C@](NC(C)=O)(C(C)CC)C1=O)C2
InChIKey: UNHYCLXMUBLSOA-KHNBBTAHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in human HEK293 cells overexpressing APP 695 swedish mutation assessed as inhibition of amyloid beta (1 to 40) production by immunoprecipitation assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 718.89, ALogP 5.01, HBA 6, HBD 4, PSA 120, QED 0.17
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C2Cc3cccc(OC)c3CN2)C1=O
InChIKey: PBXQNTXVQOUXNO-ROKYFZDPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in human HEK293 cells overexpressing APP 695 swedish mutation assessed as inhibition of amyloid beta (1 to 40) production by immunoprecipitation assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 690.83, ALogP 4.23, HBA 6, HBD 4, PSA 120, QED 0.2
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3CN2)c1
InChIKey: OAYGVALPPHEIOB-DYIKCSJPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 549.66, ALogP 4.64, HBA 4, HBD 3, PSA 81.67, QED 0.33
Compound (SMILES): Cc1cc2c(nn1)-c1cc(OCc3cccc(Cl)c3)ccc1C2=O
InChIKey: BFAXXNJWSVCIKV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus-infected BTI insect cells after 1 hr by Cheng-Prusoff equation analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 336.78, ALogP 4.23, HBA 4, HBD 0, PSA 52.08, QED 0.56
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CN3CCCC3c3ccccc3)cc2)nc1
InChIKey: WZVUQWRQADDXOE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human opioid mu receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 373.46, ALogP 4.31, HBA 4, HBD 1, PSA 68.45, QED 0.7
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CN3CCCC3c3cccnc3)cc2)nc1
InChIKey: WWTONVSYAJGFBT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human opioid mu receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 374.44, ALogP 3.7, HBA 5, HBD 1, PSA 81.34, QED 0.71
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CN3CCCC3c3cccnc3)cc2)c(Cl)c1
InChIKey: LOOCZNLSXJHWTG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human opioid mu receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 407.9, ALogP 4.96, HBA 4, HBD 1, PSA 68.45, QED 0.63
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CN3CCC[C@H]3c3cccnc3)cc2)c(Cl)c1
InChIKey: LOOCZNLSXJHWTG-NRFANRHFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human opioid mu receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 407.9, ALogP 4.96, HBA 4, HBD 1, PSA 68.45, QED 0.63
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CN3CCC[C@@H]3c3cccnc3)cc2)c(Cl)c1
InChIKey: LOOCZNLSXJHWTG-OAQYLSRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human opioid mu receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 407.9, ALogP 4.96, HBA 4, HBD 1, PSA 68.45, QED 0.63
Compound (SMILES): CN(Cc1cccc(O)c1)C(=O)c1cccc(-c2ccc(O)cc2)c1
InChIKey: OKQDICAWOOJXJZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate after 10 mins by radio flow detector-based HPLC analysis in presence of NADH as cofactor
Measurement: IC50 = 9099 nM (pChEMBL 5.039999961853027)
Descriptors: MW 333.39, ALogP 4.04, HBA 3, HBD 2, PSA 60.77, QED 0.76
Compound (SMILES): COc1cccc(CN(C)C(=O)c2ccc(-c3cccc(OC)c3)s2)c1
InChIKey: CRYBGCSJAOVZFN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 cytosolic fraction using tritiated estrone as substrate assessed as formation of estradiol by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.47, ALogP 4.7, HBA 4, HBD 0, PSA 38.77, QED 0.63
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N(C)Cc3cccc(O)c3)s2)c1F
InChIKey: VLNQSUWHVVGANO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cell using [1,2-3H]Cortisone as substrate after 10 mins by scintillation counting analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 371.43, ALogP 4.54, HBA 4, HBD 1, PSA 49.77, QED 0.72
Compound (SMILES): Cc1nc2ccccc2n2c(-c3ccccc3Cl)nnc12
InChIKey: CTBSIWZADWNGPL-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6-His-tagged human recombinant PDE2A expressed in Sf9 cells using [3H]cGMP incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 294.75, ALogP 3.91, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): CC(=O)Nc1cn2cc(/C=C3\SC(=O)NC3=O)ccc2n1
InChIKey: CCECKHDWHUIQQG-WTKPLQERSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human neutrophils assessed as inhibition of fMLP-stimulated superoxide production
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 302.32, ALogP 1.62, HBA 6, HBD 2, PSA 92.57, QED 0.82
Compound (SMILES): O=C1[C@H](NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC=CCN1O
InChIKey: GETDIWSMCUZGCD-QGZVFWFLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 catalytic domain (amino acids 100 to 262) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.86, ALogP 2.96, HBA 5, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): O=C1[C@H](NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC=C(CN2CCOCC2)CN1O
InChIKey: XAOJSOMIBKILNZ-JOCHJYFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 catalytic domain (amino acids 100 to 262) using acetyl-Cys(Eu)-Pro-Leu-Gly-Leu-Lys-(QSY7)-Ala-Arg-amide as substrate preincubated for 1 hrs before substrate addition measured after 15 mins by fluorimetry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 508, ALogP 2.66, HBA 7, HBD 2, PSA 108.41, QED 0.44
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cnccc4C)n3c2n1
InChIKey: VAYNYSLGOOSRMO-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 319.37, ALogP 3.27, HBA 6, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): Cc1cnccc1-c1nc(C)c2c(C)nc3ccc(OC(F)(F)F)cc3n12
InChIKey: NEAVXSYDFFCBNJ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 372.35, ALogP 4.77, HBA 5, HBD 0, PSA 52.31, QED 0.51
Compound (SMILES): Cc1cnccc1-c1nc(C)c2c(C)nc3ccc(C(F)(F)F)cc3n12
InChIKey: HZQYJFKDDWTULI-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 356.35, ALogP 4.89, HBA 4, HBD 0, PSA 43.08, QED 0.49
Compound (SMILES): COc1cc(F)cc2c1nc(C)c1c(C)nc(-c3ccncc3C)n12
InChIKey: JGRMMBRYUDVUAI-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 336.37, ALogP 4.02, HBA 5, HBD 0, PSA 52.31, QED 0.55
Compound (SMILES): COc1cc(F)cc2c1nc(C)c1c(C)nc(-c3cccnc3C)n12
InChIKey: ASGYMMSFTYPPJZ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 336.37, ALogP 4.02, HBA 5, HBD 0, PSA 52.31, QED 0.55
Compound (SMILES): COc1cc(OC)c2nc(C)c3c(C)nc(-c4cnccc4C)n3c2c1
InChIKey: CUJLFJITXUBBRJ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 348.41, ALogP 3.89, HBA 6, HBD 0, PSA 61.54, QED 0.56
Compound (SMILES): COc1cc(OC)c2nc(C)c3c(C)nc(-c4ccncc4C)n3c2c1
InChIKey: IIKAIGZIYWPSLV-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 348.41, ALogP 3.89, HBA 6, HBD 0, PSA 61.54, QED 0.56
Compound (SMILES): COc1cc(OC)c2nc(C)c3c(C)nc(-c4cccnc4C)n3c2c1
InChIKey: UBWSOHYIVVIMQK-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 348.41, ALogP 3.89, HBA 6, HBD 0, PSA 61.54, QED 0.56
Compound (SMILES): COc1cc(C(F)(F)F)cc2c1nc(C)c1c(C)nc(-c3ccncc3C)n12
InChIKey: RFLZKIMBCYCKIA-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 386.38, ALogP 4.9, HBA 5, HBD 0, PSA 52.31, QED 0.49
Compound (SMILES): COc1cc(Cl)c2nc(C)c3c(C)nc(-c4ccncc4C)n3c2c1
InChIKey: JWFAMJCCIUWJGA-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 352.83, ALogP 4.53, HBA 5, HBD 0, PSA 52.31, QED 0.53
Compound (SMILES): Cc1cnccc1-c1nc(C)c2c(C)nc3c(Cl)cc(C(F)(F)F)cc3n12
InChIKey: SCPJKGGAIWBYON-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 390.8, ALogP 5.54, HBA 4, HBD 0, PSA 43.08, QED 0.43
Compound (SMILES): C[C@H]1CN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CCN1Cc1ccccc1C(F)(F)F
InChIKey: TXQCDPHEHLJANN-BHBYDHKZSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human wild type Bcl-W expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 784.93, ALogP 6.97, HBA 10, HBD 2, PSA 128.13, QED 0.07
Compound (SMILES): C[C@@H]1CN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CCN1Cc1ccccc1C(F)(F)F
InChIKey: TXQCDPHEHLJANN-POURPWNDSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human wild type Bcl-W expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 784.93, ALogP 6.97, HBA 10, HBD 2, PSA 128.13, QED 0.07
Compound (SMILES): CC1CN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC(C)N1Cc1ccccc1C(F)(F)F
InChIKey: OSVKWGISTRDGRF-XZZJRJTHSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human wild type Bcl-W expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 798.95, ALogP 7.36, HBA 10, HBD 2, PSA 128.13, QED 0.07
Compound (SMILES): CC(C)[C@H]1CN(Cc2ccccc2C(F)(F)F)CCN1c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: GIKGILWDETZVHR-XWDCEDKXSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human wild type Bcl-W expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 812.98, ALogP 7.6, HBA 10, HBD 2, PSA 128.13, QED 0.07
Compound (SMILES): CC(C)[C@@H]1CN(Cc2ccccc2C(F)(F)F)CCN1c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: GIKGILWDETZVHR-YSJGZBICSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human wild type Bcl-W expressed in Escherichia coli BL21 cells at 10 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 812.98, ALogP 7.6, HBA 10, HBD 2, PSA 128.13, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: HKJHGOJSWVRHMV-AWMDSMASSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like protein 1 E96G mutant expressed in Escherichia coli BL21 cells at 40 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 3003.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: YPORLTVLNJQOAZ-MQJQYIOHSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like protein 1 E96G mutant expressed in Escherichia coli BL21 cells at 40 uM after 3 hrs by fluorescence polarization competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 3205.53