lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)NC1=O
InChIKey: NECCTHKSXSJZAB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium concentration after 1 hr by FLIPR assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 334.33, ALogP 2.68, HBA 4, HBD 2, PSA 88.26, QED 0.75
Compound (SMILES): CC(C)C1(c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)NC1=O
InChIKey: HXVAXOYPIPUCRY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 expressed in CHO cells assessed as suppression of sulprostone-induced inhibition of forskolin induced cAMP production measured after 30 mins by HTR-FRET assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 362.39, ALogP 3.31, HBA 4, HBD 2, PSA 88.26, QED 0.75
Compound (SMILES): O=C1NC(=O)C(c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)(C2CC2)O1
InChIKey: PHXVHMPJIGJANG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium concentration after 1 hr by FLIPR assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 360.37, ALogP 3.07, HBA 4, HBD 2, PSA 88.26, QED 0.75
Compound (SMILES): O=C1NC(=O)C(c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)(C2CCCC2)O1
InChIKey: XINPLYPMSJXXJN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium concentration after 1 hr by FLIPR assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 388.42, ALogP 3.85, HBA 4, HBD 2, PSA 88.26, QED 0.71
Compound (SMILES): O=C1NC(=O)C(c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)(C2CCCCC2)O1
InChIKey: WQIAJZRSJNRWOS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium concentration after 1 hr by FLIPR assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 402.45, ALogP 4.24, HBA 4, HBD 2, PSA 88.26, QED 0.69
Compound (SMILES): O=C1NC(=O)C(c2ccccc2)(c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)O1
InChIKey: AQBDZPBOUMCEQJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium concentration after 1 hr by FLIPR assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 396.4, ALogP 3.71, HBA 4, HBD 2, PSA 88.26, QED 0.55
Compound (SMILES): O=C1NC(=O)C(Cc2ccccc2)(c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)O1
InChIKey: ZSCARLZDNOPZLK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium concentration after 1 hr by FLIPR assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 410.43, ALogP 3.9, HBA 4, HBD 2, PSA 88.26, QED 0.53
Compound (SMILES): O=C1NC(=O)C(c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)(C(F)(F)F)O1
InChIKey: XRCNALRZJWDTMY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium concentration after 1 hr by FLIPR assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 388.3, ALogP 3.22, HBA 4, HBD 2, PSA 88.26, QED 0.71
Compound (SMILES): O=C1NC(=O)C(c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)(C2CCOCC2)O1
InChIKey: GKPZAWFXNIKOMI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium concentration after 1 hr by FLIPR assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.42, ALogP 3.08, HBA 5, HBD 2, PSA 97.49, QED 0.7
Compound (SMILES): CN1C(=O)OC(C)(c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)C1=O
InChIKey: VUVOSHAZNGSQDS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium concentration after 1 hr by FLIPR assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 348.36, ALogP 3.02, HBA 4, HBD 1, PSA 79.47, QED 0.77
Compound (SMILES): CC(C)N1C(=O)OC(C)(c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)C1=O
InChIKey: FAEBICDZIIEOKJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium concentration after 1 hr by FLIPR assay
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 376.41, ALogP 3.8, HBA 4, HBD 1, PSA 79.47, QED 0.75
Compound (SMILES): CC1(c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)NC(=O)NC1=O
InChIKey: MWZCFWUWFDIBRP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium concentration after 1 hr by FLIPR assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 333.35, ALogP 2.25, HBA 3, HBD 3, PSA 91.06, QED 0.63
Compound (SMILES): CC1(c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)CNC(=O)N1
InChIKey: LVRFBKYOLZFRBR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium concentration after 1 hr by FLIPR assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 319.36, ALogP 2.72, HBA 2, HBD 3, PSA 73.99, QED 0.68
Compound (SMILES): CC1(c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)CNC(=O)O1
InChIKey: RREDEWPFEFUXBD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium concentration after 1 hr by FLIPR assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 320.35, ALogP 3.15, HBA 3, HBD 2, PSA 71.19, QED 0.76
Compound (SMILES): COc1cc(-c2ccc3ccccc3c2)ccc1C1(C)OC(=O)NC1=O
InChIKey: KVWWPJAEYKWOHZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium concentration after 1 hr by FLIPR assay
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 347.37, ALogP 4, HBA 4, HBD 1, PSA 64.63, QED 0.78
Compound (SMILES): CC1(c2ccc(-c3ccc4ccccc4c3)cc2O)OC(=O)NC1=O
InChIKey: BWJWCBNWYFEMOZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium concentration after 1 hr by FLIPR assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 333.34, ALogP 3.69, HBA 4, HBD 2, PSA 75.63, QED 0.75
Compound (SMILES): CC(C)C1(c2ccc(-c3ccc4ccccc4c3)nc2)OC(=O)NC1=O
InChIKey: HVAVJPXFXQIGPR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium concentration after 1 hr by FLIPR assay
Measurement: Ki > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.39, ALogP 4.02, HBA 4, HBD 1, PSA 68.29, QED 0.78
Compound (SMILES): CC(C)C1(c2c[nH]c(-c3ccc4ccccc4c3)cc2=O)OC(=O)NC1=O
InChIKey: TZOZLXCJBIJCEG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium concentration after 1 hr by FLIPR assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 362.39, ALogP 3.31, HBA 4, HBD 2, PSA 88.26, QED 0.75
Compound (SMILES): Cn1c(-c2ccc3ccccc3c2)ccc(C2(C)OC(=O)NC2=O)c1=O
InChIKey: ISZRMYSEPOZFGI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium concentration after 1 hr by FLIPR assay
Measurement: Ki > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.36, ALogP 2.69, HBA 5, HBD 1, PSA 77.4, QED 0.77
Compound (SMILES): CC(C)C1(c2cc(Cl)c(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)NC1=O
InChIKey: XOGLUALLZWNNSG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium concentration after 1 hr by FLIPR assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 396.83, ALogP 3.97, HBA 4, HBD 2, PSA 88.26, QED 0.7
Compound (SMILES): CC(C)C1(c2cc(Br)c(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)NC1=O
InChIKey: IOLVIEWBSVMMFT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium concentration after 1 hr by FLIPR assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 441.28, ALogP 4.08, HBA 4, HBD 2, PSA 88.26, QED 0.64
Compound (SMILES): Cc1cc(C2(C(C)C)OC(=O)NC2=O)c(=O)[nH]c1-c1ccc2ccccc2c1
InChIKey: SVEOGOVDBURWSM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium concentration after 1 hr by FLIPR assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 376.41, ALogP 3.62, HBA 4, HBD 2, PSA 88.26, QED 0.73
Compound (SMILES): CC(C)C1(c2cc(-c3ccccc3)c(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)NC1=O
InChIKey: ZZGFQAOGVLQGFU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium concentration after 1 hr by FLIPR assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.48, ALogP 4.98, HBA 4, HBD 2, PSA 88.26, QED 0.47
Compound (SMILES): CC(C)C1(c2cc(C(F)(F)F)c(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)NC1=O
InChIKey: VBEVDTCMAJCTIQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium concentration after 1 hr by FLIPR assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 430.38, ALogP 4.33, HBA 4, HBD 2, PSA 88.26, QED 0.65
Compound (SMILES): CC(C)[C@]1(c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)NC1=O
InChIKey: HXVAXOYPIPUCRY-OAQYLSRUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium concentration after 1 hr by FLIPR assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 362.39, ALogP 3.31, HBA 4, HBD 2, PSA 88.26, QED 0.75
Compound (SMILES): CC(C)[C@@]1(c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)NC1=O
InChIKey: HXVAXOYPIPUCRY-NRFANRHFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium concentration after 1 hr by FLIPR assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 362.39, ALogP 3.31, HBA 4, HBD 2, PSA 88.26, QED 0.75
Compound (SMILES): N[C@@H](Cc1nc(-c2ccc(O)cn2)no1)C(=O)Nc1ccccc1C(=O)O
InChIKey: SUZYQPPULFNIMP-NSHDSACASA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109A receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 369.34, ALogP 1.04, HBA 8, HBD 4, PSA 164.46, QED 0.5
Compound (SMILES): N[C@H](Cc1nc(-c2ccc(O)cn2)no1)C(=O)Nc1ccccc1C(=O)O
InChIKey: SUZYQPPULFNIMP-LLVKDONJSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109A receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 369.34, ALogP 1.04, HBA 8, HBD 4, PSA 164.46, QED 0.5
Compound (SMILES): CC(c1nc(-c2ccc(O)cn2)no1)[C@H](N)C(=O)Nc1ccccc1C(=O)O
InChIKey: MGLMSEUXSHEFGP-RJSPSEDBSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109A receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 383.36, ALogP 1.6, HBA 8, HBD 4, PSA 164.46, QED 0.49
Compound (SMILES): N[C@@H](Cc1nc(-c2ccc(O)cn2)no1)C(=O)NC1=C(C(=O)O)CCCC1
InChIKey: BHNQCBPLZXKWKH-NSHDSACASA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109A receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 373.37, ALogP 0.74, HBA 8, HBD 4, PSA 164.46, QED 0.57
Compound (SMILES): C[C@@H]1CCC(C(=O)O)=C(NC(=O)[C@@H](N)Cc2nc(-c3ccc(O)cn3)no2)C1
InChIKey: AZRYCCXGUQHARW-SKDRFNHKSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109A receptor
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 387.4, ALogP 0.98, HBA 8, HBD 4, PSA 164.46, QED 0.57
Compound (SMILES): CC1CCC(NC(=O)[C@@H](N)Cc2nc(-c3ccc(O)cn3)no2)=C(C(=O)O)C1
InChIKey: VCTNNWHIGASZOC-ACGXKRRESA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109A receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 387.4, ALogP 0.98, HBA 8, HBD 4, PSA 164.46, QED 0.57
Compound (SMILES): C[C@@H]1CCC(C(=O)O)=C(NC(=O)[C@@H](N)Cc2nc(-c3ccc(F)cn3)no2)C1
InChIKey: CDYGJIFOATYSNF-SKDRFNHKSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109A receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 389.39, ALogP 1.42, HBA 7, HBD 3, PSA 144.23, QED 0.67
Compound (SMILES): C[C@@H]1CCC(C(=O)O)=C(NC(=O)CCc2nc(-c3ccc(F)cn3)no2)C1
InChIKey: GNKKOVWBDGNXFC-SNVBAGLBSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109A receptor
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 374.37, ALogP 2.48, HBA 6, HBD 2, PSA 118.21, QED 0.8
Compound (SMILES): c1ccc(CCCc2ncc3c(n2)CCNC3)cc1
InChIKey: MLHSEOZSKRLTAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in CHO-K1 cells assessed as increase of fluorescence based calcium mobilization by FLIPR assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 253.35, ALogP 2.3, HBA 3, HBD 1, PSA 37.81, QED 0.91
Compound (SMILES): c1ccc(-c2ncc3c(n2)CNCC3)cc1
InChIKey: PANVXLVRZWXBLS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in CHO-K1 cells assessed as increase of fluorescence based calcium mobilization by FLIPR assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 211.27, ALogP 1.79, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): c1ccc(Cc2ncc3c(n2)CCNCC3)cc1
InChIKey: CZWQBSKNHUVZLI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 239.32, ALogP 1.76, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): c1ccc(CCc2ncc3c(n2)CCNCC3)cc1
InChIKey: JLTBMCJFVPUFML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in CHO-K1 cells assessed as increase of fluorescence based calcium mobilization by FLIPR assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 253.35, ALogP 1.95, HBA 3, HBD 1, PSA 37.81, QED 0.91
Compound (SMILES): Fc1ccccc1Cc1ncc2c(n1)CCNCC2
InChIKey: OTJZRXCGFRLZJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in CHO-K1 cells assessed as increase of fluorescence based calcium mobilization by FLIPR assay
Measurement: EC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 257.31, ALogP 1.89, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): Fc1cccc(Cc2ncc3c(n2)CCNCC3)c1
InChIKey: RYMIXTOJLWVGIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in CHO-K1 cells assessed as increase of fluorescence based calcium mobilization by FLIPR assay
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 257.31, ALogP 1.89, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): Fc1ccc(Cc2ncc3c(n2)CCNCC3)cc1
InChIKey: OHSAUYCSHKOYKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in CHO-K1 cells assessed as increase of fluorescence based calcium mobilization by FLIPR assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 257.31, ALogP 1.89, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): Cc1ccccc1Cc1ncc2c(n1)CCNCC2
InChIKey: DICIIRRAADPBNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]meselurgine from human 5HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 253.35, ALogP 2.06, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): Cc1cccc(Cc2ncc3c(n2)CCNCC3)c1
InChIKey: YJSHACXMERNKPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in CHO-K1 cells assessed as increase of fluorescence based calcium mobilization by FLIPR assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 253.35, ALogP 2.06, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): Cc1ccc(Cc2ncc3c(n2)CCNCC3)cc1
InChIKey: DKUNOOHPVPVBLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in CHO-K1 cells assessed as increase of fluorescence based calcium mobilization by FLIPR assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 253.35, ALogP 2.06, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): Clc1ccccc1Cc1ncc2c(n1)CCNCC2
InChIKey: MZFWITNMUUIKAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in CHO-K1 cells assessed as increase of fluorescence based calcium mobilization by FLIPR assay
Measurement: EC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 273.77, ALogP 2.41, HBA 3, HBD 1, PSA 37.81, QED 0.91
Compound (SMILES): Clc1cccc(Cc2ncc3c(n2)CCNCC3)c1
InChIKey: QBQLRABAJGBGHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in CHO-K1 cells assessed as increase of fluorescence based calcium mobilization by FLIPR assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 273.77, ALogP 2.41, HBA 3, HBD 1, PSA 37.81, QED 0.91
Compound (SMILES): Clc1ccc(Cc2ncc3c(n2)CCNCC3)cc1
InChIKey: VPLOPEPZQDRJCE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in CHO-K1 cells assessed as increase of fluorescence based calcium mobilization by FLIPR assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 273.77, ALogP 2.41, HBA 3, HBD 1, PSA 37.81, QED 0.91
Compound (SMILES): FC(F)(F)c1cccc(Cc2ncc3c(n2)CCNCC3)c1
InChIKey: VSAKTLIDVOIELQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in CHO-K1 cells assessed as increase of fluorescence based calcium mobilization by FLIPR assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 307.32, ALogP 2.77, HBA 3, HBD 1, PSA 37.81, QED 0.93
Compound (SMILES): O=C1Nc2c(F)cc(F)cc2C1=O
InChIKey: LGOCJGRNNIZUBL-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 183.11, ALogP 1.1, HBA 2, HBD 1, PSA 46.17, QED 0.61
Compound (SMILES): O=C1Nc2cc(Oc3ccc4c(c3)NC(=O)C4=O)ccc2C1=O
InChIKey: HUAXVMFURHMMNJ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 308.25, ALogP 1.75, HBA 5, HBD 2, PSA 101.57, QED 0.82
Compound (SMILES): O=C1Nc2ccc(Oc3ccc4c(c3)C(=O)C(=O)N4)cc2C1=O
InChIKey: CSWRPDRRIWFDDK-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.25, ALogP 1.75, HBA 5, HBD 2, PSA 101.57, QED 0.82
Compound (SMILES): O=C1Nc2ccc(Cc3ccc4c(c3)C(=O)C(=O)N4)cc2C1=O
InChIKey: ZWPNSXUXJWRFIZ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 306.28, ALogP 1.55, HBA 4, HBD 2, PSA 92.34, QED 0.82
Compound (SMILES): Cc1cc(C)c(CN2C(=O)C(=O)c3ccccc32)cc1CN1C(=O)C(=O)c2ccccc21
InChIKey: FQATUPWMNDORML-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.46, ALogP 3.76, HBA 4, HBD 0, PSA 74.76, QED 0.6
Compound (SMILES): O=C1C(=O)N(CN2C(=O)C(=O)c3ccccc32)c2ccccc21
InChIKey: WVFIRDDDXBDNJI-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 306.28, ALogP 1.4, HBA 4, HBD 0, PSA 74.76, QED 0.79
Compound (SMILES): CC(=O)/C=C1/C(=O)Nc2cccc(Cl)c21
InChIKey: GMPLJVLJHVOIEU-FNORWQNLSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 221.64, ALogP 2.26, HBA 2, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): CC(=O)/C=C1/C(=O)Nc2ccc(Cl)cc21
InChIKey: NGBDRYCUEWUGNM-RUDMXATFSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 221.64, ALogP 2.26, HBA 2, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): CC(=O)/C=C1/C(=O)Nc2cc(F)ccc21
InChIKey: DDCYETLSUPMGES-RUDMXATFSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 205.19, ALogP 1.75, HBA 2, HBD 1, PSA 46.17, QED 0.71
Compound (SMILES): CC(=O)/C=C1/C(=O)Nc2cc(OC(F)(F)F)ccc21
InChIKey: MGWOSFBTSQTSCX-RUDMXATFSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 271.19, ALogP 2.51, HBA 3, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CC(=O)/C=C1/C(=O)Nc2c(Cl)cccc21
InChIKey: MGWFFXRMYNAMJD-VMPITWQZSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 221.64, ALogP 2.26, HBA 2, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): O=C1Nc2cccc(Cl)c2/C1=C\C(=O)c1ccccn1
InChIKey: NQDZTCIGZPMSPC-CMDGGOBGSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 284.7, ALogP 2.95, HBA 3, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): O=C1Nc2cccc(Cl)c2/C1=C\C(=O)c1cccnc1
InChIKey: PSPJWKKTYQVHMA-JXMROGBWSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 284.7, ALogP 2.95, HBA 3, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): O=C1Nc2cccc(Cl)c2/C1=C\C(=O)c1ccncc1
InChIKey: MYPYOCSCDCHRBU-CSKARUKUSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 284.7, ALogP 2.95, HBA 3, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): O=C1Nc2cccc(Cl)c2/C1=C\C(=O)c1cncc(Br)c1
InChIKey: RJGHTDGCPLRUGJ-BJMVGYQFSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 363.6, ALogP 3.72, HBA 3, HBD 1, PSA 59.06, QED 0.65
Compound (SMILES): O=C(O)c1ccc(CN2CC3CCCC2C(Nc2ccc(Oc4ccc(-c5ccccc5)cc4)cc2)C3)cc1
InChIKey: AMRWVNFEKOLOOF-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A4 hydrolase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 518.66, ALogP 7.7, HBA 4, HBD 2, PSA 61.8, QED 0.25
Compound (SMILES): O=C(O)c1ccc(CN2CC3CCCC2C(Nc2ccc(Oc4nc5ccccc5s4)cc2)C3)cc1
InChIKey: YCMKYMCNCATMGF-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A4 hydrolase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 499.64, ALogP 6.64, HBA 6, HBD 2, PSA 74.69, QED 0.3
Compound (SMILES): CC(NC(=O)C(CC(=O)O)Cc1ccccc1)C(=O)O
InChIKey: ZQIDVTXWUJKSQE-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A4 hydrolase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 279.29, ALogP 0.91, HBA 3, HBD 3, PSA 103.7, QED 0.69
Compound (SMILES): COC(=O)C1CCCN1CCOc1ccc(Cc2ccccc2)cc1
InChIKey: YLBNNYBEKLKTFP-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A4 hydrolase
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 339.44, ALogP 3.29, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): O=C(CC(Cc1ccccc1)C(=O)N1CCCCC1C(=O)O)NO
InChIKey: JWBDKOVIYGTOQN-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A4 hydrolase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 334.37, ALogP 1.21, HBA 4, HBD 3, PSA 106.94, QED 0.54
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccco2)C(C(=O)Nc2ccccc2)=C(C)N1
InChIKey: ZMEUGFNXRYBLOH-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human MRP1 expressed in Spodoptera frugiperda Sf9 cells assessed as inhibition of NEM-GS-induced vanadate-sensitive ATPase activity measured by generation of inorganic phosphate by spectrophotometry in presence of glutathione
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.48, ALogP 4.79, HBA 4, HBD 3, PSA 83.37, QED 0.56
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(OCc3ccc(F)cc3)cc2c1=O
InChIKey: RIDWFFQGIFJNQQ-ROTLSHHCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity after 1 hr by gel based assay in presence of magnesium
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 491.45, ALogP 4.62, HBA 6, HBD 2, PSA 105.83, QED 0.21
Compound (SMILES): O=C(O)/C=C/c1ccc2c(c1)c(=O)c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccc(F)cc1
InChIKey: HPKRJZKNJPQFCU-QLKDSNHRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity after 1 hr by gel based assay in presence of magnesium
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.38, ALogP 3, HBA 6, HBD 3, PSA 133.9, QED 0.29
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(Br)cc2c1=O
InChIKey: SYXMVDKLNDHJCN-LSCVHKIXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity after 1 hr by gel based assay in presence of magnesium
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 446.23, ALogP 3.66, HBA 5, HBD 2, PSA 96.6, QED 0.35
Compound (SMILES): CSCCC(NC(=O)c1ccccc1)c1nc2ccccc2[nH]1
InChIKey: DREAIVKRFXPKRY-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Intrinsic activity at FPR1 in human neutrophils assessed as increase in calcium mobilization by FLIPR assay relative to fMLF
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.44, ALogP 3.79, HBA 3, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): CSCCC(NC(=O)c1ccccc1O)c1nc2ccccc2[nH]1
InChIKey: DWPKCSXLSRIVHG-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Intrinsic activity at FPR1 in human neutrophils assessed as increase in calcium mobilization by FLIPR assay relative to fMLF
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 341.44, ALogP 3.49, HBA 4, HBD 3, PSA 78.01, QED 0.64
Compound (SMILES): CSCCC(NC(=O)c1cnccn1)c1nc2ccccc2[nH]1
InChIKey: VZHKXQQVXCNJAM-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Intrinsic activity at FPR1 in human neutrophils assessed as increase in calcium mobilization by FLIPR assay relative to fMLF
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.41, ALogP 2.58, HBA 5, HBD 2, PSA 83.56, QED 0.73
Compound (SMILES): CSCCC(NC(=O)c1ocnc1C)c1nc2ccccc2[nH]1
InChIKey: VVZXCOJNLKXUQD-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Intrinsic activity at FPR1 in human neutrophils assessed as increase in calcium mobilization by FLIPR assay relative to fMLF
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.41, ALogP 3.08, HBA 5, HBD 2, PSA 83.81, QED 0.73
Compound (SMILES): CSCCC(NC(=O)c1sccc1Cl)c1nc2ccccc2[nH]1
InChIKey: JOBQEJLXPYTGGO-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Intrinsic activity at FPR1 in human neutrophils assessed as increase in calcium mobilization by FLIPR assay relative to fMLF
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 365.91, ALogP 4.5, HBA 4, HBD 2, PSA 57.78, QED 0.68
Compound (SMILES): CSCCC(NC(=O)c1ccc(C)cc1)c1nc2ccccc2[nH]1
InChIKey: TTXDSEIOALFCFG-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Intrinsic activity at FPR1 in human neutrophils assessed as increase in calcium mobilization by FLIPR assay relative to fMLF
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.46, ALogP 4.1, HBA 3, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): CSCCC(NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1ccccc1
InChIKey: VKHJSCXSYKYORB-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Intrinsic activity at FPR1 in human neutrophils assessed as increase in calcium mobilization by FLIPR assay relative to fMLF
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.56, ALogP 5.31, HBA 4, HBD 1, PSA 46.92, QED 0.42
Compound (SMILES): CSCCC(NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1ccc(C#N)cc1
InChIKey: DHNKGZRZFTXMAC-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Intrinsic activity at FPR1 in human neutrophils assessed as increase in calcium mobilization by FLIPR assay relative to fMLF
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 440.57, ALogP 5.18, HBA 5, HBD 1, PSA 70.71, QED 0.41
Compound (SMILES): CCOc1ccc2oc(C(=O)NC(CCSC)c3nc4cnccc4[nH]3)c(C)c2c1
InChIKey: MDIXZEBSCHRVDY-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Intrinsic activity at FPR1 in human neutrophils assessed as increase in calcium mobilization by FLIPR assay relative to fMLF
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 424.53, ALogP 4.64, HBA 6, HBD 2, PSA 93.04, QED 0.43
Compound (SMILES): CCOc1ccc2oc(C(=O)NC(CCSC)c3nc4ncccc4[nH]3)c(C)c2c1
InChIKey: XOQVIIRWRLDGDX-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Intrinsic activity at FPR1 in human neutrophils assessed as increase in calcium mobilization by FLIPR assay relative to fMLF
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 424.53, ALogP 4.64, HBA 6, HBD 2, PSA 93.04, QED 0.43
Compound (SMILES): CCOc1ccc2oc(C(=O)NC(CCSC)c3nc4ncncc4[nH]3)c(C)c2c1
InChIKey: YRQMVIYITJJIGP-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Intrinsic activity at FPR1 in human neutrophils assessed as increase in calcium mobilization by FLIPR assay relative to fMLF
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.51, ALogP 4.03, HBA 7, HBD 2, PSA 105.93, QED 0.44
Compound (SMILES): CSCCC(NC(=O)c1sccc1Cl)c1ncc(-c2ccccc2)[nH]1
InChIKey: FWDNODOSFRVJDL-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Intrinsic activity at FPR1 in human neutrophils assessed as increase in calcium mobilization by FLIPR assay relative to fMLF
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 391.95, ALogP 5.02, HBA 4, HBD 2, PSA 57.78, QED 0.59
Compound (SMILES): CCOc1ccc2oc(C(=O)N[C@@H](CSC)c3nc4ccccc4[nH]3)c(C)c2c1
InChIKey: HPIAEZYZZHLOTA-SFHVURJKSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Intrinsic activity at FPR1 in human neutrophils assessed as increase in calcium mobilization by FLIPR assay relative to fMLF
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.51, ALogP 4.85, HBA 5, HBD 2, PSA 80.15, QED 0.46
Compound (SMILES): CCOc1ccc2oc(C(=O)N[C@H](CSC)c3nc4ccccc4[nH]3)c(C)c2c1
InChIKey: HPIAEZYZZHLOTA-GOSISDBHSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Intrinsic activity at FPR1 in human neutrophils assessed as increase in calcium mobilization by FLIPR assay relative to fMLF
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 409.51, ALogP 4.85, HBA 5, HBD 2, PSA 80.15, QED 0.46
Compound (SMILES): CCOc1ccc2oc(C(=O)NC(CS(C)(=O)=O)c3nc4ccccc4[nH]3)c(C)c2c1
InChIKey: KEBROSDILQVMIR-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Intrinsic activity at FPR1 in human neutrophils assessed as increase in calcium mobilization by FLIPR assay relative to fMLF
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 441.51, ALogP 3.53, HBA 6, HBD 2, PSA 114.29, QED 0.45
Compound (SMILES): CCC[C@H](NC(=O)c1oc2ccc(OCC)cc2c1C)c1nc2ccccc2[nH]1
InChIKey: ZIDHZBQDIGCORW-IBGZPJMESA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Intrinsic activity at FPR1 in human neutrophils assessed as increase in calcium mobilization by FLIPR assay relative to fMLF
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 391.47, ALogP 5.29, HBA 4, HBD 2, PSA 80.15, QED 0.45
Compound (SMILES): CC1=NN(C(=O)c2ccccc2)C(c2ccccc2O)C1
InChIKey: IGRDRFMFJVAIOP-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Thermus aquaticus taq polymerase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 280.33, ALogP 3.36, HBA 3, HBD 1, PSA 52.9, QED 0.92
Compound (SMILES): CC1=NN(C(=O)c2ccc(C)cc2)C(c2ccccc2O)C1
InChIKey: CONJYSVEBRCORZ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity expressed in human SGC7901 cells by SYBER green dye based TRAP
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 294.35, ALogP 3.66, HBA 3, HBD 1, PSA 52.9, QED 0.92
Compound (SMILES): CC1=NN(C(=O)c2ccccc2C)C(c2ccccc2O)C1
InChIKey: WUFOBRRIKKZNFY-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Thermus aquaticus taq polymerase
Measurement: IC50 = 50500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 294.35, ALogP 3.66, HBA 3, HBD 1, PSA 52.9, QED 0.92
Compound (SMILES): CC1=NN(C(=O)CCl)C(c2ccccc2O)C1
InChIKey: RFTKFQKTDYTZJS-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Thermus aquaticus taq polymerase
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 252.7, ALogP 2.28, HBA 3, HBD 1, PSA 52.9, QED 0.82
Compound (SMILES): CC1=NN(C(=O)c2ccccc2Cl)C(c2ccccc2O)C1
InChIKey: IVBBMVHLQZUAPU-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Thermus aquaticus taq polymerase
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 314.77, ALogP 4.01, HBA 3, HBD 1, PSA 52.9, QED 0.91
Compound (SMILES): CC1=NN(S(=O)(=O)c2ccccc2)C(c2ccccc2O)C1
InChIKey: DIWWKKFMDSWKMF-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Thermus aquaticus taq polymerase
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 316.38, ALogP 2.9, HBA 4, HBD 1, PSA 69.97, QED 0.95
Compound (SMILES): CC1=NN(S(=O)(=O)c2ccc(C)cc2)C(c2ccccc2O)C1
InChIKey: HFSCUGRKIMEXGT-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Thermus aquaticus taq polymerase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 330.41, ALogP 3.21, HBA 4, HBD 1, PSA 69.97, QED 0.94
Compound (SMILES): CC1=NN(S(=O)(=O)CCc2ccc([N+](=O)[O-])cc2)C(c2ccccc2O)C1
InChIKey: HMSFBHVDDUACRP-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Thermus aquaticus taq polymerase
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 389.43, ALogP 3, HBA 6, HBD 1, PSA 113.11, QED 0.6
Compound (SMILES): COc1ccncc1C(=O)/C=C1/C(=O)Nc2cccc(Cl)c21
InChIKey: XMFYCJVMUJIBPW-VQHVLOKHSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 314.73, ALogP 2.96, HBA 4, HBD 1, PSA 68.29, QED 0.7
Compound (SMILES): O=C1Nc2cccc(Cl)c2/C1=C\C(=O)c1ccccc1
InChIKey: OESOKCNFLBVONS-PKNBQFBNSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 283.71, ALogP 3.56, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): O=C1Nc2cccc(Cl)c2/C1=C\C(=O)c1cccc(Cl)c1
InChIKey: KCLKBEHIPYSRFL-DHZHZOJOSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 318.16, ALogP 4.21, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): O=C1Nc2cccc(Cl)c2/C1=C\C(=O)c1ccc(Cl)cc1
InChIKey: ZUSQNUFEMYXUOO-DHZHZOJOSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 318.16, ALogP 4.21, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)/C=C1/C(=O)Nc2cccc(Cl)c21
InChIKey: ULAXMAMZNHGQMV-PKNBQFBNSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 313.74, ALogP 3.57, HBA 3, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): COc1cccc(C(=O)/C=C2/C(=O)Nc3cccc(Cl)c32)c1
InChIKey: VEVPBKPVLGMEIF-FMIVXFBMSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 313.74, ALogP 3.57, HBA 3, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): COc1ccc(C(=O)/C=C2/C(=O)Nc3cccc(Cl)c32)cc1
InChIKey: DMCQZRCELIDXMU-FMIVXFBMSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 313.74, ALogP 3.57, HBA 3, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): Nc1cccc(C(=O)/C=C2/C(=O)Nc3cccc(Cl)c32)c1
InChIKey: YDHKOLZPXCYPMK-DHZHZOJOSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 298.73, ALogP 3.14, HBA 3, HBD 2, PSA 72.19, QED 0.51
Compound (SMILES): Nc1ccc(C(=O)/C=C2/C(=O)Nc3cccc(Cl)c32)cc1
InChIKey: YPCDUPVKTJDCGO-DHZHZOJOSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 298.73, ALogP 3.14, HBA 3, HBD 2, PSA 72.19, QED 0.51
Compound (SMILES): CN1C(=O)/C(=C/C(=O)c2cccnc2)c2c(Cl)cccc21
InChIKey: UMAYJRZPQAAORG-DHZHZOJOSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 298.73, ALogP 2.98, HBA 3, HBD 0, PSA 50.27, QED 0.63
Compound (SMILES): CC(C)N1C(=O)/C(=C/C(=O)c2cccnc2)c2c(Cl)cccc21
InChIKey: SFZQBIPUYFYIIP-UKTHLTGXSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 326.78, ALogP 3.76, HBA 3, HBD 0, PSA 50.27, QED 0.64
Compound (SMILES): CC(C)CN1C(=O)/C(=C/C(=O)c2cccnc2)c2c(Cl)cccc21
InChIKey: CLXODGSVTJDZTN-NTEUORMPSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 340.81, ALogP 4, HBA 3, HBD 0, PSA 50.27, QED 0.62
Compound (SMILES): O=C(/C=C1/C(=O)N(c2ccccc2)c2cccc(Cl)c21)c1cccnc1
InChIKey: MAXLUMXHDRQNGJ-FOWTUZBSSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 360.8, ALogP 4.68, HBA 3, HBD 0, PSA 50.27, QED 0.5
Compound (SMILES): O=C(/C=C1/C(=O)N(CC2CCCCC2)c2cccc(Cl)c21)c1cccnc1
InChIKey: SBQHLTPQAMDNGK-SFQUDFHCSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 380.88, ALogP 4.93, HBA 3, HBD 0, PSA 50.27, QED 0.56
Compound (SMILES): O=C(/C=C1/C(=O)N(Cc2ccccc2)c2cccc(Cl)c21)c1cccnc1
InChIKey: HTIHGGHVJANECN-SFQUDFHCSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-coupled assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 374.83, ALogP 4.55, HBA 3, HBD 0, PSA 50.27, QED 0.5