lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC1=NOC2(CCCNC2)C1.O=C(O)/C=C/C(=O)O
InChIKey: JYSZNIAIHWXQSJ-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat cortical membranes by gamma counting
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
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 subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat cortical membranes by gamma counting
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
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: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
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)CCCO)c1
InChIKey: ZBIQEQHZMXHNLB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 408.86, ALogP 2.36, HBA 5, HBD 2, PSA 100.9, QED 0.68
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: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
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: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
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: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
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: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
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: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
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: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 406.89, ALogP 3.73, HBA 4, HBD 1, PSA 80.67, QED 0.76
Compound (SMILES): CCS(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIKey: NTHPJPXOOOQFQS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 392.86, ALogP 3.31, HBA 4, HBD 1, PSA 80.67, QED 0.79
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: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 420.91, ALogP 3.94, HBA 4, HBD 1, PSA 80.67, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2ccccc2)cc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIKey: PQWYAEKOFJGWSQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 454.93, ALogP 4.49, HBA 4, HBD 1, PSA 80.67, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)CCc2ccccc2)cc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIKey: ZJNNSNMEIQYWSP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 468.96, ALogP 4.53, HBA 4, HBD 1, PSA 80.67, QED 0.52
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: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 440.9, ALogP 4.34, HBA 4, HBD 1, PSA 80.67, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)CCO)cc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIKey: QAQDPZOWCYHENH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 408.86, ALogP 2.28, HBA 5, HBD 2, PSA 100.9, QED 0.71
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: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
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: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
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: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
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: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
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: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 427.31, ALogP 4.04, HBA 4, HBD 1, PSA 80.67, QED 0.73
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIKey: BGXIJYBYZGWGMZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 393.85, ALogP 2.45, HBA 4, HBD 1, PSA 83.91, QED 0.79
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: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
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: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 411.84, ALogP 2.59, HBA 4, HBD 1, PSA 83.91, QED 0.76
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIKey: HJKDIWCXPIKFIC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 435.93, ALogP 3.54, HBA 4, HBD 1, PSA 83.91, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIKey: LXZJEWGAMUTVAQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 435.93, ALogP 3.59, HBA 4, HBD 2, PSA 92.7, QED 0.7
Compound (SMILES): CNS(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIKey: VLGHTYVIOYXSQA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 393.85, ALogP 2.42, HBA 4, HBD 2, PSA 92.7, 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: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
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: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
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: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 435.93, ALogP 3.54, HBA 4, HBD 1, PSA 83.91, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(C)C)cc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIKey: FLHYKWKPCUNUBQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 449.96, ALogP 3.79, HBA 4, HBD 1, PSA 83.91, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIKey: UCLFDMOZOSZSSC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 447.94, ALogP 3.69, HBA 4, HBD 1, PSA 83.91, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIKey: KXDOOFLQJQLWJT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 449.91, ALogP 2.53, HBA 5, HBD 1, PSA 93.14, 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: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
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: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
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: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 437.9, ALogP 2.44, HBA 5, HBD 2, PSA 101.93, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIKey: WNGGWJFPWCDYCA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 462.96, ALogP 2.45, HBA 5, HBD 1, PSA 87.15, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CCCN(C)C)cc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIKey: SGHOZXUOJUXHCJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 479, ALogP 3.08, HBA 5, HBD 1, PSA 87.15, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CCN(C)C)cc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIKey: XJBMZNNAAOKRSK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 464.97, ALogP 2.69, HBA 5, HBD 1, PSA 87.15, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(C#Cc2cc(Cl)ccc2OCC(=O)O)cc1
InChIKey: UEWWFFKDAGPALM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 364.81, ALogP 2.61, HBA 4, HBD 1, PSA 80.67, QED 0.84
Compound (SMILES): CN(C)C(=O)c1ccc(C#Cc2cc(Cl)ccc2OCC(=O)O)cc1
InChIKey: ODVAVYRFISTDME-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 357.79, ALogP 2.91, HBA 3, HBD 1, PSA 66.84, QED 0.85
Compound (SMILES): CN(C)C(=O)c1cccc(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIKey: CXNWMDBTFFNDFI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 357.79, ALogP 2.91, HBA 3, HBD 1, PSA 66.84, QED 0.85
Compound (SMILES): CS(=O)(=O)Cc1cccc(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIKey: WZXGRRNSWVWDSV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 378.83, ALogP 2.75, HBA 4, HBD 1, PSA 80.67, QED 0.81
Compound (SMILES): C[S+]([O-])c1cccc(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIKey: JGQWIEQIUVOJNH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 348.81, ALogP 2.94, HBA 3, HBD 1, PSA 69.59, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1cccc(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIKey: JSPMVUVSBNIUSF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 379.82, ALogP 2.57, HBA 4, HBD 2, PSA 92.7, QED 0.78
Compound (SMILES): CN(c1cccc(C#Cc2cc(Cl)ccc2OCC(=O)O)c1)S(C)(=O)=O
InChIKey: PKJHLDKGOJUKNV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 393.85, ALogP 2.6, HBA 4, HBD 1, PSA 83.91, QED 0.79
Compound (SMILES): CS(=O)(=O)c1cncc(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIKey: VDBPAMQUGDSFAO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 365.79, ALogP 2, HBA 5, HBD 1, PSA 93.56, QED 0.83
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: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 394.84, ALogP 1.85, HBA 5, HBD 1, PSA 96.8, QED 0.78
Compound (SMILES): CS(=O)(=O)Nc1cncc(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIKey: WDZKFASIUGKPQH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 380.81, ALogP 1.97, HBA 5, HBD 2, PSA 105.59, QED 0.77
Compound (SMILES): CN(c1cncc(C#Cc2cc(Cl)ccc2OCC(=O)O)c1)S(C)(=O)=O
InChIKey: FWEGNMBOUWBSBQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 394.84, ALogP 1.99, HBA 5, HBD 1, PSA 96.8, QED 0.78
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C#Cc1cncc(S(=O)(=O)NCCO)c1
InChIKey: NIJQJBYPDVKFBW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 410.84, ALogP 0.87, HBA 6, HBD 3, PSA 125.82, QED 0.58
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C#Cc1cncc(S(=O)(=O)N2CCOCC2)c1
InChIKey: RGLKPPIZSWBOSB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 436.87, ALogP 1.62, HBA 6, HBD 1, PSA 106.03, QED 0.71
Compound (SMILES): Cc1ncc(S(=O)(=O)N(C)C)cc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIKey: BBXNMEMVSYRGJC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 408.86, ALogP 2.16, HBA 5, HBD 1, PSA 96.8, QED 0.76
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: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 424.86, ALogP 4.02, HBA 4, HBD 1, PSA 80.67, QED 0.5
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C#Cc1ccc2c(c1)S(=O)(=O)C=C2
InChIKey: VTYQABWKPJKFCB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 374.8, ALogP 2.96, HBA 4, HBD 1, PSA 80.67, QED 0.84
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C#Cc1ccc2c(c1)S(=O)(=O)CC2
InChIKey: ULVBQEKVYOXGIK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 376.82, ALogP 2.53, HBA 4, HBD 1, PSA 80.67, QED 0.83
Compound (SMILES): CC(C)(C)N1C(=O)c2ccc(C#Cc3cc(Cl)ccc3OCC(=O)O)cc2S1(=O)=O
InChIKey: OFHUFGUYCYOMLO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 447.9, ALogP 3.15, HBA 5, HBD 1, PSA 100.98, QED 0.73
Compound (SMILES): CC1(C)C(=O)c2ccc(C#Cc3cc(Cl)ccc3OCC(=O)O)cc2S1(=O)=O
InChIKey: ABJKBOPGGPGJEM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 418.85, ALogP 2.95, HBA 5, HBD 1, PSA 97.74, QED 0.77
Compound (SMILES): CC1(C)C(O)c2ccc(C#Cc3cc(Cl)ccc3OCC(=O)O)cc2S1(=O)=O
InChIKey: JTCDWGSMHJXLBY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 420.87, ALogP 2.8, HBA 5, HBD 2, PSA 100.9, QED 0.74
Compound (SMILES): CC1(O)c2ccc(C#Cc3cc(Cl)ccc3OCC(=O)O)cc2S(=O)(=O)C1(C)C
InChIKey: FXDNGWFGJDKYOQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 434.9, ALogP 2.98, HBA 5, HBD 2, PSA 100.9, QED 0.72
Compound (SMILES): COC1c2ccc(C#Cc3cc(Cl)ccc3OCC(=O)O)cc2S(=O)(=O)C1(C)C
InChIKey: NNWCXQJDCHOPJU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 434.9, ALogP 3.46, HBA 5, HBD 1, PSA 89.9, QED 0.74
Compound (SMILES): COC1(C)c2ccc(C#Cc3cc(Cl)ccc3OCC(=O)O)cc2S(=O)(=O)C1(C)C
InChIKey: XFLHKQYOOKJMSE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 448.92, ALogP 3.63, HBA 5, HBD 1, PSA 89.9, QED 0.72
Compound (SMILES): CS(=O)(=O)c1cc(C#Cc2cc(Cl)ccc2OCC(=O)O)ccc1-c1ccccc1
InChIKey: ZUJNCOIAVKUYKH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 440.9, ALogP 4.27, HBA 4, HBD 1, PSA 80.67, QED 0.6
Compound (SMILES): COc1ccc(-c2ccc(C#Cc3cc(Cl)ccc3OCC(=O)O)cc2S(C)(=O)=O)cc1
InChIKey: SPFFEJKPIAFITP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 470.93, ALogP 4.28, HBA 5, HBD 1, PSA 89.9, QED 0.54
Compound (SMILES): COc1cccc(-c2ccc(C#Cc3cc(Cl)ccc3OCC(=O)O)cc2S(C)(=O)=O)c1
InChIKey: CHKUMGQWVFYOHQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 470.93, ALogP 4.28, HBA 5, HBD 1, PSA 89.9, QED 0.54
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(=O)n(-c3ccc(Cl)cc3)n2)cc1
InChIKey: VNILVLXMZOAUEX-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human H3R expressed in CHO cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
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), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human H3R expressed in CHO cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
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), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human H3R expressed in CHO cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
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 +40 mV
Measurement: Kd = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 379.57, ALogP 2.46, HBA 5, HBD 3, PSA 76.38, QED 0.25
Compound (SMILES): C/C(=C\CN(C)C)c1ccc2ccccc2c1.Cl
InChIKey: FHPYVUGGMVOADC-RSGUCCNWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 225.33, ALogP 3.8, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): C/C(=C\CN(C)C)c1ccc(-c2ccccc2)cc1.Cl
InChIKey: DSGXNMVQWZIOPK-GVYCEHEKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 251.37, ALogP 4.32, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): C/C(=C\CN(C)Cc1ccccc1)c1ccc2ccccc2c1.Cl
InChIKey: NAVUWXLSZHXOQK-LSJACRKWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki = 7.88 nM (pChEMBL 8.100000381469727)
Descriptors: MW 301.43, ALogP 5.38, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): C/C(=C\CN(C)Cc1ccccc1)c1ccc(-c2ccccc2)cc1.Cl
InChIKey: UYUDGBJFTJBUSJ-SJEOTZHBSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki = 6.32 nM (pChEMBL 8.199999809265137)
Descriptors: MW 327.47, ALogP 5.89, HBA 1, HBD 0, PSA 3.24, QED 0.55
Compound (SMILES): C/C(=C\CN(C)C)c1ccccc1.Cl
InChIKey: KXDDAMDRHVLTOL-LBEJWNQZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 175.27, ALogP 2.65, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): COc1ccc(/C(C)=C/CN(C)C)cc1.Cl
InChIKey: GPUATLSYDVIKHK-LBEJWNQZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 205.3, ALogP 2.66, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): COc1cccc(/C(C)=C/CN(C)C)c1.Cl
InChIKey: NDSBZEBKTXMSRD-YGCVIUNWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 205.3, ALogP 2.66, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): C/C(=C\CN(C)Cc1ccccc1)c1ccccc1.Cl
InChIKey: XILJQLZTFRUGEN-ZUQRMPMESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki = 5.25 nM (pChEMBL 8.279999732971191)
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 281.4, ALogP 4.23, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): C/C(=C\CN1CCCCC1)c1ccc2ccccc2c1.Cl
InChIKey: SZAPCHIVNBNLDU-YFMOEUEHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 265.4, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): C/C(=C\CN1CCCCC1)c1ccc(-c2ccccc2)cc1.Cl
InChIKey: XSXPJKAJCCMNSL-LSJACRKWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 291.44, ALogP 5.24, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): C/C(=C\CN1CCCCC1)c1ccccc1.Cl
InChIKey: FYMJFUGYOUSWTB-KMZJGFRYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 215.34, ALogP 3.58, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): COc1ccc(/C(C)=C/CN2CCCCC2)cc1.Cl
InChIKey: QRLLMYNZWCUOPO-KMZJGFRYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 245.37, ALogP 3.58, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): COc1cccc(/C(C)=C/CN2CCCCC2)c1.Cl
InChIKey: AWZGIVJBIBZYHB-KYIGKLDSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 245.37, ALogP 3.58, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): C/C(=C\CN1CCC(Cc2ccccc2)CC1)c1ccc2ccccc2c1.Cl
InChIKey: PXJJGZITFWTCGO-PGCULMPHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 355.53, ALogP 6.2, HBA 1, HBD 0, PSA 3.24, QED 0.53
Compound (SMILES): C/C(=C\CN1CCC(Cc2ccccc2)CC1)c1ccc(-c2ccccc2)cc1.Cl
InChIKey: GQJLNTVXKYXWBD-BVXBIMGVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki = 7.02 nM (pChEMBL 8.149999618530273)
Descriptors: MW 381.56, ALogP 6.71, HBA 1, HBD 0, PSA 3.24, QED 0.46
Compound (SMILES): C/C(=C\CN1CCC(Cc2ccccc2)CC1)c1ccccc1.Cl
InChIKey: BOIPFYZSYAWJEW-NNTHFVATSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki = 1.07 nM (pChEMBL 8.970000267028809)
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki = 4.14 nM (pChEMBL 8.380000114440918)
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 335.49, ALogP 5.05, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): C/C(=C\CN1CCOCC1)c1ccc2ccccc2c1.Cl
InChIKey: REUJDNWDQHYFGS-TWNLEINFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 267.37, ALogP 3.58, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): C/C(=C\CN1CCOCC1)c1ccc(-c2ccccc2)cc1.Cl
InChIKey: ZIZAZQBXSQIGMZ-SJDTYFKWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 293.41, ALogP 4.09, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): C/C(=C\CN1CCOCC1)c1ccccc1.Cl
InChIKey: FRTBIMFPBICPEN-FTPOTTDRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 217.31, ALogP 2.42, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): COc1ccc(/C(C)=C/CN2CCOCC2)cc1.Cl
InChIKey: WQOQSAHKDRHBFO-FTPOTTDRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 247.34, ALogP 2.43, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): COc1cccc(/C(C)=C/CN2CCOCC2)c1.Cl
InChIKey: RCLTZSKZZCNHPT-AWFSDRIXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 247.34, ALogP 2.43, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): CC(CCN1CCCCC1)c1ccc(-c2ccccc2)cc1.Cl
InChIKey: IYZBMSKKZQBBKD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 293.45, ALogP 5.33, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): Cc1onc(-c2ccc(O)cc2O)c1-c1ccccc1
InChIKey: KARJVPOSIFHKDG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of human Hsp90beta after overnight incubation by fluorescence polarization assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 267.28, ALogP 3.73, HBA 4, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): O=C1c2ccccc2C2=C(c3nc4cnccc4[nH]3)CCCN12
InChIKey: OBSCRMJWHBYWSE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90beta in human SKBR3 cells assessed as down regulation of HER2 expression levels after 24 hrs by FACS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 302.34, ALogP 3.08, HBA 3, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): O=C1c2ccccc2-c2c1cccc2-c1nc2cnccc2[nH]1
InChIKey: MAPDUHHTXROZLC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90beta in human SKBR3 cells assessed as down regulation of HER2 expression levels after 24 hrs by FACS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.32, ALogP 3.84, HBA 3, HBD 1, PSA 58.64, QED 0.51
Compound (SMILES): NC(=O)CCC(=O)NC1c2ccccc2-c2c(-c3nc4cnccc4[nH]3)cccc21
InChIKey: ROTVJYWUPWSGIX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90beta in human SKBR3 cells assessed as down regulation of HER2 expression levels after 24 hrs by FACS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 397.44, ALogP 3.08, HBA 4, HBD 3, PSA 113.76, QED 0.48
Compound (SMILES): O=C(NC1c2ccccc2-c2c(-c3nc4cnccc4[nH]3)cccc21)c1ccncc1
InChIKey: NEEVLWIWDHBTEB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90beta in human SKBR3 cells assessed as down regulation of HER2 expression levels after 24 hrs by FACS analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 403.45, ALogP 4.52, HBA 4, HBD 2, PSA 83.56, QED 0.46
Compound (SMILES): O=C(NC1c2ccccc2-c2c(-c3nc4ccccc4[nH]3)cccc21)c1cccc2ncccc12
InChIKey: DFBPGIPNWBMSSO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90beta in human SKBR3 cells assessed as down regulation of HER2 expression levels after 24 hrs by FACS analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 452.52, ALogP 6.28, HBA 3, HBD 2, PSA 70.67, QED 0.33
Compound (SMILES): Nc1cc(C(=O)NC2c3ccccc3-c3c(-c4nc5cnccc5[nH]4)cccc32)ccn1
InChIKey: MLQIPNRXDPWOES-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90beta in human SKBR3 cells assessed as down regulation of HER2 expression levels after 24 hrs by FACS analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 418.46, ALogP 4.1, HBA 5, HBD 3, PSA 109.58, QED 0.41
Compound (SMILES): C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O
InChIKey: LVGCWXNRZNCAJG-AMKDLFIQSA-N
Target: Bile acid receptor/Retinoic acid receptor RXR-alpha (PROTEIN COMPLEX), Mus musculus
UniProt: Q60641
Assay: Agonist activity at full length mouse FXR/RXRalpha expressed in human HEK293 cells assessed as induction of transcriptional activity after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 > 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 472.71, ALogP 6.03, HBA 4, HBD 2, PSA 74.6, QED 0.51
Compound (SMILES): O=C1CC(c2cccc(NC(=O)c3ccc(Cl)c(C(F)(F)F)c3)c2)=Nc2cnn(Cc3ccccc3)c2N1
InChIKey: QLQOCYLHRICUMN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 537.93, ALogP 6.32, HBA 5, HBD 2, PSA 88.38, QED 0.31
Compound (SMILES): CS(=O)(=O)c1cc(C#Cc2cc(Cl)ccc2OCC(=O)O)ccc1-c1ccc(C(F)(F)F)cc1
InChIKey: ZGDVHJUGCOXDPE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 508.9, ALogP 5.29, HBA 4, HBD 1, PSA 80.67, QED 0.47
Compound (SMILES): CS(=O)(=O)c1cc(C#Cc2cc(Cl)ccc2OCC(=O)O)ccc1-c1ccc(Cl)cc1
InChIKey: WOOZOHIWJNIIHV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 475.35, ALogP 4.93, HBA 4, HBD 1, PSA 80.67, QED 0.53
Compound (SMILES): CS(=O)(=O)c1cc(C#Cc2cc(Cl)ccc2OCC(=O)O)ccc1-c1cccc(Cl)c1
InChIKey: DHFIQLGMPRTJMT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 475.35, ALogP 4.93, HBA 4, HBD 1, PSA 80.67, QED 0.53
Compound (SMILES): CS(=O)(=O)c1cc(C#Cc2cc(Cl)ccc2OCC(=O)O)ccc1-c1ccccc1Cl
InChIKey: NCWUAFWVNKBXHB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 475.35, ALogP 4.93, HBA 4, HBD 1, PSA 80.67, QED 0.53
Compound (SMILES): CCCS(=O)(=O)c1cc(C#Cc2cc(Cl)ccc2OCC(=O)O)c(C)cc1NC(C)=O
InChIKey: URGAJBCAEVPQTQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 463.94, ALogP 3.65, HBA 5, HBD 2, PSA 109.77, QED 0.61