lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](CC(=O)NC(=N)NCCCc1c[nH]cn1)C1CCCCC1
InChIKey: GVGOZYJHWUIVHV-ZDUSSCGKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity at human recombinant histamine H3 receptor expressed in Sf9 cells coexpressing Galphai, Gbeta1gamma2 and RGS4 by steady-state GTPase activity assay
Measurement: EC50 = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 319.45, ALogP 2.59, HBA 3, HBD 4, PSA 93.66, QED 0.35
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cccc(F)c3)ccc2CCC(=O)O)c1
InChIKey: JZCWPRMKQDJDBN-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by fluorescence assay in presence of 1% bovine serum albumin
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 491.6, ALogP 6.56, HBA 3, HBD 2, PSA 75.63, QED 0.32
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3ccccc3Cl)ccc2CCC(=O)O)c1
InChIKey: MXQJLUASAXQHCM-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by fluorescence assay in presence of 1% bovine serum albumin
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 508.06, ALogP 7.07, HBA 3, HBD 2, PSA 75.63, QED 0.29
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cccc(Cl)c3)ccc2CCC(=O)O)c1
InChIKey: VSONIJBYVAGXHF-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by fluorescence assay in presence of 1% bovine serum albumin
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 508.06, ALogP 7.07, HBA 3, HBD 2, PSA 75.63, QED 0.29
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3ccccc3C)ccc2CCC(=O)O)c1
InChIKey: PUQCPIMXFYPCIE-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by fluorescence assay in presence of 1% bovine serum albumin
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 487.64, ALogP 6.73, HBA 3, HBD 2, PSA 75.63, QED 0.31
Compound (SMILES): Cc1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: OXPLZKSKLWBEIM-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 assessed as [33P]-gamma-ATP incorporation into substrate P38-betatide by gamma counting
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 334.38, ALogP 2.13, HBA 6, HBD 2, PSA 98.72, QED 0.76
Compound (SMILES): CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2
InChIKey: QZZUEBNBZAPZLX-QFIPXVFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Activity at human D2R expressed in CHO cells by radiolabelled [35S]GTPgammaS assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 3.15, HBA 4, HBD 4, PSA 85.35, QED 0.52
Compound (SMILES): Cc1ccccc1Cc1cc2c(Nc3cccc(Br)c3)nc(N)nc2[nH]1
InChIKey: KMDRWXNIHZDMQA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta phosphorylation in human SF539 cells after 10 mins by FLISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.3, ALogP 4.95, HBA 4, HBD 3, PSA 79.62, QED 0.45
Compound (SMILES): COc1ccc(OC)c(Cc2cc3c(Nc4cccc(Br)c4)nc(N)nc3[nH]2)c1
InChIKey: SMXAGMTVWRGJRI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR tyrosine kinase activity in EGF-stimulated human A431 cells after 60 mins by ELISA
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 454.33, ALogP 4.65, HBA 6, HBD 3, PSA 98.08, QED 0.39
Compound (SMILES): Cn1cc2c(NC(=O)c3ccccc3)nc(-c3ccccc3)nc2n1
InChIKey: QFBYVTZHJZITCY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated [3H]cAMP accumulation treated 15 mins before NECA challenge measured after 30 mins by liquid scintillation spectrometry
Measurement: IC50 = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 329.36, ALogP 3.28, HBA 5, HBD 1, PSA 72.7, QED 0.63
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)nc3nn(C)cc23)cc1
InChIKey: YEHUDYLWUFJTMH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated [3H]cAMP accumulation treated 15 mins before NECA challenge measured after 30 mins by liquid scintillation spectrometry
Measurement: IC50 = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 359.39, ALogP 3.29, HBA 6, HBD 1, PSA 81.93, QED 0.6
Compound (SMILES): Cc1nc(N)sc1CCCNC(=N)NC(=O)CC(C)c1ccccc1
InChIKey: QFKNUCVKOWGNCX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity at human recombinant histamine H3 receptor expressed in Sf9 cells coexpressing Galphai, Gbeta1gamma2 and RGS4 by steady-state GTPase activity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.5, ALogP 2.8, HBA 5, HBD 4, PSA 103.89, QED 0.35
Compound (SMILES): Cc1nc(N)sc1CCCNC(=N)NC(=O)C[C@@H](C)c1ccccc1
InChIKey: QFKNUCVKOWGNCX-GFCCVEGCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity at human recombinant histamine H3 receptor expressed in Sf9 cells coexpressing Galphai, Gbeta1gamma2 and RGS4 by steady-state GTPase activity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.5, ALogP 2.8, HBA 5, HBD 4, PSA 103.89, QED 0.35
Compound (SMILES): Cc1nc(N)sc1CCCNC(=N)NC(=O)C[C@H](C)c1ccccc1
InChIKey: QFKNUCVKOWGNCX-LBPRGKRZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity at human recombinant histamine H3 receptor expressed in Sf9 cells coexpressing Galphai, Gbeta1gamma2 and RGS4 by steady-state GTPase activity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.5, ALogP 2.8, HBA 5, HBD 4, PSA 103.89, QED 0.35
Compound (SMILES): Cc1nc(N)sc1CCCNC(=N)NC(=O)CC(C)C1CCCCC1
InChIKey: WWEBJYNVUIMDCZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity at human recombinant histamine H3 receptor expressed in Sf9 cells coexpressing Galphai, Gbeta1gamma2 and RGS4 by steady-state GTPase activity assay
Measurement: EC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 365.55, ALogP 3.21, HBA 5, HBD 4, PSA 103.89, QED 0.34
Compound (SMILES): Cc1nc(N)sc1CCCNC(=N)NC(=O)C[C@@H](C)C1CCCCC1
InChIKey: WWEBJYNVUIMDCZ-GFCCVEGCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity at human recombinant histamine H3 receptor expressed in Sf9 cells coexpressing Galphai, Gbeta1gamma2 and RGS4 by steady-state GTPase activity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.55, ALogP 3.21, HBA 5, HBD 4, PSA 103.89, QED 0.34
Compound (SMILES): COc1ccccc1OCc1ccc(CCC(=O)O)c(C(=O)N[C@H](CC(C)C)c2cc(C)cc(C)c2)c1
InChIKey: QZNQZQBZJIZFSU-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by fluorescence assay in presence of 1% bovine serum albumin
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 503.64, ALogP 6.43, HBA 4, HBD 2, PSA 84.86, QED 0.3
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cccc(C#N)c3)ccc2CCC(=O)O)c1
InChIKey: RTNUVYOOKJGYIN-GDLZYMKVSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by fluorescence assay in presence of 1% bovine serum albumin
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 498.62, ALogP 6.29, HBA 4, HBD 2, PSA 99.42, QED 0.32
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3ccc(F)cc3F)ccc2CCC(=O)O)c1
InChIKey: ANXDYLMRCATVOP-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by fluorescence assay in presence of 1% bovine serum albumin
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 509.59, ALogP 6.7, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cc(F)ccc3F)ccc2CCC(=O)O)c1
InChIKey: WJWSOMYLMUTCOD-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by fluorescence assay in presence of 1% bovine serum albumin
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 509.59, ALogP 6.7, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2nn(Cc3ccccc3)cc12)c1ccccc1
InChIKey: ACNFYYUXBQGWQL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity human recombinant adenosine A3 receptor expressed in CHO cells assessed as blockade of NECA-mediated inhibition of forskolin-stimulated [3H]cAMP production treated 15 mins before NECA challenge measured after 30 mins by liquid scintillation spectrometry
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 405.46, ALogP 4.79, HBA 5, HBD 1, PSA 72.7, QED 0.46
Compound (SMILES): Cc1nc(N)sc1CCCNC(=N)NC(=O)C[C@H](C)C1CCCCC1
InChIKey: WWEBJYNVUIMDCZ-LBPRGKRZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity at human recombinant histamine H3 receptor expressed in Sf9 cells coexpressing Galphai, Gbeta1gamma2 and RGS4 by steady-state GTPase activity assay
Measurement: EC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 365.55, ALogP 3.21, HBA 5, HBD 4, PSA 103.89, QED 0.34
Compound (SMILES): Cc1cc(C)cc([C@H](CC(C)C)NC(=O)c2cc(COc3cc(F)ccc3F)ccc2CCC(=O)O)c1
InChIKey: WJWSOMYLMUTCOD-MHZLTWQESA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by fluorescence assay in presence of 1% bovine serum albumin
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 509.59, ALogP 6.7, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3ccc(C)cc3C)ccc2CCC(=O)O)c1
InChIKey: CYIIEWIFYTVIKR-GDLZYMKVSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by fluorescence assay in presence of 1% bovine serum albumin
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 501.67, ALogP 7.03, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cc(C)ccc3C)ccc2CCC(=O)O)c1
InChIKey: CZGCGANYIFZAMH-GDLZYMKVSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by fluorescence assay in presence of 1% bovine serum albumin
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 501.67, ALogP 7.03, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cccnc3)ccc2CCC(=O)O)c1
InChIKey: GHYYWBKTACZBAG-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by fluorescence assay in presence of 1% bovine serum albumin
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 474.6, ALogP 5.81, HBA 4, HBD 2, PSA 88.52, QED 0.37
Compound (SMILES): COc1ccc(C2C3=C(N=c4s/c(=C\c5ccc(-c6cccc(C(=O)O)c6)o5)c(=O)n42)c2ccccc2CC3)cc1
InChIKey: DBYLEOXAIOCNPC-VEILYXNESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-XL
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 560.63, ALogP 5.29, HBA 7, HBD 1, PSA 94.03, QED 0.32
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2nn(Cc3ccccc3)cc12)c1cccc(Cl)c1
InChIKey: RUGZBPYNBAVRIW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity human recombinant adenosine A3 receptor expressed in CHO cells assessed as blockade of NECA-mediated inhibition of forskolin-stimulated [3H]cAMP production treated 15 mins before NECA challenge measured after 30 mins by liquid scintillation spectrometry
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 439.91, ALogP 5.45, HBA 5, HBD 1, PSA 72.7, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(-c2ccccc2)nc2nn(Cc3ccccc3)cc12
InChIKey: RPQTVLZPPZHYEE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity human recombinant adenosine A3 receptor expressed in CHO cells assessed as blockade of NECA-mediated inhibition of forskolin-stimulated [3H]cAMP production treated 15 mins before NECA challenge measured after 30 mins by liquid scintillation spectrometry
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 420.48, ALogP 5.19, HBA 5, HBD 2, PSA 84.73, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)Nc2nc(-c3ccccc3)nc3nn(Cc4ccccc4)cc23)cc1
InChIKey: BXXPBGFODJITOZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity human recombinant adenosine A3 receptor expressed in CHO cells assessed as blockade of NECA-mediated inhibition of forskolin-stimulated [3H]cAMP production treated 15 mins before NECA challenge measured after 30 mins by liquid scintillation spectrometry
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 450.5, ALogP 5.19, HBA 6, HBD 2, PSA 93.96, QED 0.37
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cccnc3C)ccc2CCC(=O)O)c1
InChIKey: ORYAFYAAIMJZEZ-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by fluorescence assay in presence of 1% bovine serum albumin
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 488.63, ALogP 6.12, HBA 4, HBD 2, PSA 88.52, QED 0.34
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3ccc(C)nc3)ccc2CCC(=O)O)c1
InChIKey: TYLXQEQRZMFKDE-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by fluorescence assay in presence of 1% bovine serum albumin
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 488.63, ALogP 6.12, HBA 4, HBD 2, PSA 88.52, QED 0.34
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(Oc3ccccc3)ccc2CCC(=O)O)c1
InChIKey: XNTSBVOETDBBMR-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by fluorescence assay in presence of 1% bovine serum albumin
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 459.59, ALogP 6.63, HBA 3, HBD 2, PSA 75.63, QED 0.36
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(Oc3cc(F)cc(F)c3)ccc2CCC(=O)O)c1
InChIKey: BSISWJVFEHGQBT-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by fluorescence assay in presence of 1% bovine serum albumin
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 495.57, ALogP 6.91, HBA 3, HBD 2, PSA 75.63, QED 0.32
Compound (SMILES): Cc1cc(C)cc(Oc2ccc(CCC(=O)O)c(C(=O)N[C@H](CC(C)C)c3cc(C)cc(C)c3)c2)c1
InChIKey: NEWJJWLCFFPYAA-GDLZYMKVSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by fluorescence assay in presence of 1% bovine serum albumin
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 487.64, ALogP 7.25, HBA 3, HBD 2, PSA 75.63, QED 0.32
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(Oc3cccc(C#N)c3)ccc2CCC(=O)O)c1
InChIKey: KQHUNKWLYGBOGY-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by fluorescence assay in presence of 1% bovine serum albumin
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 484.6, ALogP 6.5, HBA 4, HBD 2, PSA 99.42, QED 0.34
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(Nc3cc(F)cc(F)c3)ccc2CCC(=O)O)c1
InChIKey: QWCPLYYGSMWKHF-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by fluorescence assay in presence of 1% bovine serum albumin
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 494.58, ALogP 6.86, HBA 3, HBD 3, PSA 78.43, QED 0.29
Compound (SMILES): Cc1cc(C)cc(Nc2ccc(CCC(=O)O)c(C(=O)N[C@H](CC(C)C)c3cc(C)cc(C)c3)c2)c1
InChIKey: VPHANUYHALYOJJ-GDLZYMKVSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by fluorescence assay in presence of 1% bovine serum albumin
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 486.66, ALogP 7.2, HBA 3, HBD 3, PSA 78.43, QED 0.28
Compound (SMILES): CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O
InChIKey: UNRCMCRRFYFGFX-TYPNBTCFSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 336.4, ALogP 0.74, HBA 3, HBD 3, PSA 94.4, QED 0.64
Compound (SMILES): COc1ccc(N2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: SWTRIZHCIUWGAU-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.53, ALogP 1.58, HBA 9, HBD 2, PSA 114.43, QED 0.6
Compound (SMILES): COc1ccc(CC(=S)N2CCOCC2)cc1
InChIKey: XYZSOKXVIIHPFL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 251.35, ALogP 1.9, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(Nc3cccc(C#N)c3)ccc2CCC(=O)O)c1
InChIKey: YRZUQVSDZQNFBE-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by fluorescence assay in presence of 1% bovine serum albumin
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 483.61, ALogP 6.45, HBA 4, HBD 3, PSA 102.22, QED 0.31
Compound (SMILES): Cc1cccc(Nc2ccc(CCC(=O)O)c(C(=O)N[C@H](CC(C)C)c3cc(C)cc(C)c3)c2)c1
InChIKey: ZZJHRDCBOAXDCW-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by fluorescence assay in presence of 1% bovine serum albumin
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 472.63, ALogP 6.89, HBA 3, HBD 3, PSA 78.43, QED 0.3
Compound (SMILES): COc1cccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)c1
InChIKey: HANSDZYCOLAKRO-VMPITWQZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 311.34, ALogP 3.12, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): CCOC(=O)C1(C(=O)OCC)Cc2ccc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc2C1
InChIKey: SLOGBMJEHQPRAF-OLGNUNBWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transactivation of human ERbeta expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 532.68, ALogP 5.35, HBA 6, HBD 2, PSA 93.06, QED 0.4
Compound (SMILES): CCOC(=O)C1(C(C)=O)Cc2ccc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc2C1
InChIKey: MHEQZALMUWNYOD-RECUOTGHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ER-beta transfected in African green monkey COS-7 cells measured after 24 hrs by Steady-Glo luciferase assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 502.65, ALogP 5.37, HBA 5, HBD 2, PSA 83.83, QED 0.43
Compound (SMILES): CCOC(=O)C1(C#N)Cc2ccc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc2C1
InChIKey: VHDBCHPCPSSSIK-IXMNQFGQSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transactivation of human ERbeta expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 22.65 nM (pChEMBL 7.639999866485596)
Descriptors: MW 485.62, ALogP 5.31, HBA 5, HBD 2, PSA 90.55, QED 0.58
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1ccc2c(c1)COC2
InChIKey: JWBDNWNLHQUHKB-PUHDZGQXSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ER-beta transfected in African green monkey COS-7 cells measured after 24 hrs by Steady-Glo luciferase assay
Measurement: EC50 = 12.79 nM (pChEMBL 7.889999866485596)
Descriptors: MW 390.52, ALogP 5.17, HBA 3, HBD 2, PSA 49.69, QED 0.71
Compound (SMILES): CNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O
InChIKey: ZDACFCFMMWTLTA-STBZDDNXSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src after 40 mins in presence of [gamma33P-ATP] by scintillation counting
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 375.42, ALogP 1.88, HBA 7, HBD 4, PSA 116.09, QED 0.55
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(N)scc12
InChIKey: ZNIHIXSCVLASQI-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: Concentration-Response Counterscreen for Tau: Redox Active Inhibitors of Caspase-1. (Class of assay: confirmatory) [Related pubchem assays: 1460, 1468 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.8, ALogP 2.86, HBA 7, HBD 1, PSA 87.21, QED 0.73
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C(=O)O)cn1)C[C@H]2c1ccc(C#N)cc1
InChIKey: LILGMDXLRPEBNH-HFZDXXHNSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 536.38, ALogP 4.4, HBA 6, HBD 1, PSA 117.84, QED 0.49
Compound (SMILES): COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13
InChIKey: JUKPWJGBANNWMW-VWBFHTRKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.5, ALogP 3.12, HBA 6, HBD 0, PSA 82.2, QED 0.48
Compound (SMILES): C[C@H]1C[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C
InChIKey: HPHXKNOXVBFETI-SHCCRYCOSA-N
Target: ATP-dependent RNA helicase DHX29 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z478
Assay: Inhibition of full length recombinant human N-terminal FLAG-His-tagged DHX29 RNA dependent ATPase activity expressed in baculovirus infected Sf9 insect cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.67, ALogP 4.27, HBA 5, HBD 3, PSA 79.15, QED 0.5
Compound (SMILES): CCOC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccccc3)nc1-2
InChIKey: XCLOVJZYWDYYRT-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/Cyclin D3 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 7360 nM (pChEMBL 5.130000114440918)
Descriptors: MW 349.39, ALogP 2.9, HBA 7, HBD 1, PSA 81.93, QED 0.73
Compound (SMILES): CC1=C(C#N)[C@@H](c2ccc(F)cc2Cl)C(C(=O)OC(C)(C)C)=C(C)N1
InChIKey: MPFVEJCVRPLSQN-QGZVFWFLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.83, ALogP 4.58, HBA 4, HBD 1, PSA 62.12, QED 0.78
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1CCCS(N)(=O)=O
InChIKey: DSIHXMZSDDJEHM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human bicalutamide-resistant LNCAP cells assessed as inhibition of cell proliferation after 6 days
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 400.91, ALogP 1.6, HBA 5, HBD 1, PSA 107.5, QED 0.75
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)[nH]n1
InChIKey: FIWRNZMEMMAYAC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 497.68, ALogP 7.8, HBA 4, HBD 3, PSA 112.15, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1cc(C(=O)Nc2ccsc2C(=O)O)[nH]n1
InChIKey: IPYSLWNCHIOLRH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 503.71, ALogP 7.87, HBA 5, HBD 3, PSA 112.15, QED 0.13
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: IGJNFEGERSIBAW-VOQZNFBZSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at recombinant human TRPM8 transiently expressed in HEK293 cells assessed as inhibition of menthol-induced calcium flux by whole-cell patch-clamp electrophysiological method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 335.49, ALogP 5.54, HBA 1, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)c1
InChIKey: ALKDPZDQOKEMAM-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level after 1 hr by fluorescence assay in presence of 1% bovine serum albumin
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 473.61, ALogP 6.42, HBA 3, HBD 2, PSA 75.63, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OCc1ccccc1
InChIKey: RGZZCZQQPNJCPO-DHZHZOJOSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 254.28, ALogP 3.15, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): COc1ccccc1C1C2=C(N=c3s/c(=C\c4cccc(OCC(=O)O)c4)c(=O)n31)c1ccccc1CC2
InChIKey: XCPQKGPAGJNOBL-XYGWBWBKSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-labeled BH3 peptide from human Bcl-XL after 1 hr by fluorescence polarization assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 524.6, ALogP 3.79, HBA 7, HBD 1, PSA 90.12, QED 0.41
Compound (SMILES): COc1ccc(C2C3=C(N=c4s/c(=C\c5ccc(OCc6cccc(C(=O)O)c6)c(OC)c5)c(=O)n42)c2ccccc2CC3)cc1
InChIKey: GNFYUMDTXAXKFG-RGXNXFOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-XL
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 630.72, ALogP 5.61, HBA 8, HBD 1, PSA 99.35, QED 0.24
Compound (SMILES): O=C(NCC1(O)CCC(F)(F)CC1)c1cc(-c2ncc(F)cn2)ccc1Cl
InChIKey: KKZWAGTUJSFJEL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Displacement of [3H]-A-804598 from rat P2X7 receptor expressed in HEK293 cell membrane by in vitro binding assay
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 399.8, ALogP 3.61, HBA 4, HBD 2, PSA 75.11, QED 0.82
Compound (SMILES): NC(Cc1nonc1O)C(=O)O
InChIKey: LSAPTLMISILBOS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat iGluR5 receptor expressed in Sf9 cells baculovirus system after 1 to 2 hrs by liquid scintillation counting
Measurement: Ki = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 173.13, ALogP -1.27, HBA 6, HBD 3, PSA 122.47, QED 0.52
Compound (SMILES): NC(CCc1nonc1O)C(=O)O
InChIKey: NIIZJWKMASWSHZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]SYM2081 from rat iGluR7 receptor expressed in Sf9 cells baculovirus system after 1 to 2 hrs by liquid scintillation counting
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 187.16, ALogP -0.88, HBA 6, HBD 3, PSA 122.47, QED 0.56
Compound (SMILES): NC(CCCc1nonc1O)C(=O)O
InChIKey: JYPYAECWCSLQCE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat NR1/NR2A receptor expressed in BHK21 cells assessed as inhibition of (S)-Glu-induced intracellular calcium levels by FLIPR assay
Measurement: IC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 201.18, ALogP -0.49, HBA 6, HBD 3, PSA 122.47, QED 0.59
Compound (SMILES): C[C@H](CC(=O)NC(=N)NCCCc1c[nH]cn1)c1ccccc1
InChIKey: NTHUVTORAXKPJS-CYBMUJFWSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Activity at human recombinant GAIP-fused histamine H4 receptor expressed in Sf9 cells coexpressing Galphai, Gbeta1gamma2 by steady-state GTPase activity assay
Measurement: EC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 313.41, ALogP 2.18, HBA 3, HBD 4, PSA 93.66, QED 0.36
Compound (SMILES): C[C@@H](CC(=O)NC(=N)NCCCc1c[nH]cn1)c1ccccc1
InChIKey: NTHUVTORAXKPJS-ZDUSSCGKSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Activity at human recombinant GAIP-fused histamine H4 receptor expressed in Sf9 cells coexpressing Galphai, Gbeta1gamma2 by steady-state GTPase activity assay
Measurement: EC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 313.41, ALogP 2.18, HBA 3, HBD 4, PSA 93.66, QED 0.36
Compound (SMILES): C[C@H](CC(=O)NC(=N)NCCCc1c[nH]cn1)C1CCCCC1
InChIKey: GVGOZYJHWUIVHV-CYBMUJFWSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Activity at human recombinant GAIP-fused histamine H4 receptor expressed in Sf9 cells coexpressing Galphai, Gbeta1gamma2 by steady-state GTPase activity assay
Measurement: EC50 = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 319.45, ALogP 2.59, HBA 3, HBD 4, PSA 93.66, QED 0.35
Compound (SMILES): C[C@@H](CC(=O)NC(=N)NCCCc1c[nH]cn1)C1CCCCC1
InChIKey: GVGOZYJHWUIVHV-ZDUSSCGKSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Activity at human recombinant GAIP-fused histamine H4 receptor expressed in Sf9 cells coexpressing Galphai, Gbeta1gamma2 by steady-state GTPase activity assay
Measurement: EC50 = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 319.45, ALogP 2.59, HBA 3, HBD 4, PSA 93.66, QED 0.35
Compound (SMILES): Cc1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: OXPLZKSKLWBEIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Biochemical Assay: The inhibitory activity of putative kinase inhibitors and the potency of selected compounds were determined using a trans-phosphorylation assay.Specific peptide or protein substrates are trans-phosphorylated by their specific serine-threonine or tyrosine kinase, in the presence of ATP traced with 33P-gamma-ATP, and in the presence of their own optimal buffer and cofactors.At the end of the phosphorylation reaction, more than 98% cold ATP and radioactive ATP is captured by an excess of the ion exchange dowex resin; the resin then settles down to the bottom of the reaction plate by gravity.Supernatant, containing the phosphorylated substrate, is subsequently withdrawn and transferred into a counting plate, then evaluated by beta-counting.Reagents/Assay Conditions  i. Dowex Resin Preparation500 g of wet resin (SIGMA, custom prepared resin DOWEX 1x8 200-400 mesh, 2.5 Kg) are weighed out and diluted to 2 L in 150 mM sodium formate, pH 3.00.The resin is allowed to settle down.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 334.38, ALogP 2.13, HBA 6, HBD 2, PSA 98.72, QED 0.76
Compound (SMILES): CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2
InChIKey: QZZUEBNBZAPZLX-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenergic receptor in guinea pig tracheal strip assessed as inhibition of electrically-induced bronchocontractile response after 30 mins
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 392.5, ALogP 3.15, HBA 4, HBD 4, PSA 85.35, QED 0.52
Compound (SMILES): COc1ccc(OC)c(Cc2cc3c(Nc4cccc(Br)c4)nc(N)nc3[nH]2)c1
InChIKey: SMXAGMTVWRGJRI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 tyrosine kinase activity in VEGF-stimulated human U251 cells after 60 mins by ELISA
Measurement: IC50 = 45400 nM (pChEMBL 4.340000152587891)
Descriptors: MW 454.33, ALogP 4.65, HBA 6, HBD 3, PSA 98.08, QED 0.39
Compound (SMILES): Cn1cc2c(NC(=O)c3ccccc3)nc(-c3ccccc3)nc2n1
InChIKey: QFBYVTZHJZITCY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity human recombinant adenosine A3 receptor expressed in CHO cells assessed as blockade of NECA-mediated inhibition of forskolin-stimulated [3H]cAMP production treated 15 mins before NECA challenge measured after 30 mins by liquid scintillation spectrometry
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 329.36, ALogP 3.28, HBA 5, HBD 1, PSA 72.7, QED 0.63
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)nc3nn(C)cc23)cc1
InChIKey: YEHUDYLWUFJTMH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity human recombinant adenosine A3 receptor expressed in CHO cells assessed as blockade of NECA-mediated inhibition of forskolin-stimulated [3H]cAMP production treated 15 mins before NECA challenge measured after 30 mins by liquid scintillation spectrometry
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 359.39, ALogP 3.29, HBA 6, HBD 1, PSA 81.93, QED 0.6
Compound (SMILES): Cc1nc(N)sc1CCCNC(=N)NC(=O)CC(C)c1ccccc1
InChIKey: QFKNUCVKOWGNCX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Activity at human recombinant GAIP-fused histamine H4 receptor expressed in Sf9 cells coexpressing Galphai, Gbeta1gamma2 by steady-state GTPase activity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.5, ALogP 2.8, HBA 5, HBD 4, PSA 103.89, QED 0.35
Compound (SMILES): Cc1nc(N)sc1CCCNC(=N)NC(=O)C[C@@H](C)c1ccccc1
InChIKey: QFKNUCVKOWGNCX-GFCCVEGCSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Activity at human recombinant GAIP-fused histamine H4 receptor expressed in Sf9 cells coexpressing Galphai, Gbeta1gamma2 by steady-state GTPase activity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.5, ALogP 2.8, HBA 5, HBD 4, PSA 103.89, QED 0.35
Compound (SMILES): Cc1nc(N)sc1CCCNC(=N)NC(=O)C[C@H](C)c1ccccc1
InChIKey: QFKNUCVKOWGNCX-LBPRGKRZSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Activity at human recombinant GAIP-fused histamine H4 receptor expressed in Sf9 cells coexpressing Galphai, Gbeta1gamma2 by steady-state GTPase activity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.5, ALogP 2.8, HBA 5, HBD 4, PSA 103.89, QED 0.35
Compound (SMILES): Cc1nc(N)sc1CCCNC(=N)NC(=O)CC(C)C1CCCCC1
InChIKey: WWEBJYNVUIMDCZ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Activity at human recombinant GAIP-fused histamine H4 receptor expressed in Sf9 cells coexpressing Galphai, Gbeta1gamma2 by steady-state GTPase activity assay
Measurement: EC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 365.55, ALogP 3.21, HBA 5, HBD 4, PSA 103.89, QED 0.34
Compound (SMILES): Cc1nc(N)sc1CCCNC(=N)NC(=O)C[C@@H](C)C1CCCCC1
InChIKey: WWEBJYNVUIMDCZ-GFCCVEGCSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Activity at human recombinant GAIP-fused histamine H4 receptor expressed in Sf9 cells coexpressing Galphai, Gbeta1gamma2 by steady-state GTPase activity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.55, ALogP 3.21, HBA 5, HBD 4, PSA 103.89, QED 0.34
Compound (SMILES): Cc1nc(N)sc1CCCNC(=N)NC(=O)C[C@H](C)C1CCCCC1
InChIKey: WWEBJYNVUIMDCZ-LBPRGKRZSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Activity at human recombinant GAIP-fused histamine H4 receptor expressed in Sf9 cells coexpressing Galphai, Gbeta1gamma2 by steady-state GTPase activity assay
Measurement: EC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 365.55, ALogP 3.21, HBA 5, HBD 4, PSA 103.89, QED 0.34
Compound (SMILES): CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O
InChIKey: UNRCMCRRFYFGFX-TYPNBTCFSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Mus musculus
UniProt: P25911
Assay: Inhibition of mouse Lyn in presence of ATP
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 336.4, ALogP 0.74, HBA 3, HBD 3, PSA 94.4, QED 0.64
Compound (SMILES): COc1ccc(N2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: SWTRIZHCIUWGAU-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.53, ALogP 1.58, HBA 9, HBD 2, PSA 114.43, QED 0.6
Compound (SMILES): COc1ccc(CC(=S)N2CCOCC2)cc1
InChIKey: XYZSOKXVIIHPFL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 251.35, ALogP 1.9, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): COc1cccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)c1
InChIKey: HANSDZYCOLAKRO-VMPITWQZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.34, ALogP 3.12, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): CCOC(=O)C1(C(C)=O)Cc2ccc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc2C1
InChIKey: MHEQZALMUWNYOD-RECUOTGHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ER-alpha transfected in African green monkey COS-7 cells measured after 24 hrs by Steady-Glo luciferase assay
Measurement: EC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 502.65, ALogP 5.37, HBA 5, HBD 2, PSA 83.83, QED 0.43
Compound (SMILES): CCOC(=O)C1(C#N)Cc2ccc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc2C1
InChIKey: VHDBCHPCPSSSIK-IXMNQFGQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 47.53 nM (pChEMBL 7.320000171661377)
Descriptors: MW 485.62, ALogP 5.31, HBA 5, HBD 2, PSA 90.55, QED 0.58
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1ccc2c(c1)COC2
InChIKey: JWBDNWNLHQUHKB-PUHDZGQXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ER-alpha transfected in African green monkey COS-7 cells measured after 24 hrs by Steady-Glo luciferase assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 390.52, ALogP 5.17, HBA 3, HBD 2, PSA 49.69, QED 0.71
Compound (SMILES): CNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O
InChIKey: ZDACFCFMMWTLTA-STBZDDNXSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human Flt3 after 40 mins in presence of [gamma33P-ATP] by scintillation counting
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 375.42, ALogP 1.88, HBA 7, HBD 4, PSA 116.09, QED 0.55
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C(=O)O)cn1)C[C@H]2c1ccc(C#N)cc1
InChIKey: LILGMDXLRPEBNH-HFZDXXHNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 536.38, ALogP 4.4, HBA 6, HBD 1, PSA 117.84, QED 0.49
Compound (SMILES): COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13
InChIKey: JUKPWJGBANNWMW-VWBFHTRKSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from cytosolic human MR expressed in HEK293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 414.5, ALogP 3.12, HBA 6, HBD 0, PSA 82.2, QED 0.48
Compound (SMILES): C[C@H]1C[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C
InChIKey: HPHXKNOXVBFETI-SHCCRYCOSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 insect cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.67, ALogP 4.27, HBA 5, HBD 3, PSA 79.15, QED 0.5
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: IGJNFEGERSIBAW-VOQZNFBZSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as icilin-induced calcium elevation
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 335.49, ALogP 5.54, HBA 1, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OCc1ccccc1
InChIKey: RGZZCZQQPNJCPO-DHZHZOJOSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 254.28, ALogP 3.15, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): COc1ccccc1C1C2=C(N=c3s/c(=C\c4cccc(OCC(=O)O)c4)c(=O)n31)c1ccccc1CC2
InChIKey: XCPQKGPAGJNOBL-XYGWBWBKSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-XL
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 524.6, ALogP 3.79, HBA 7, HBD 1, PSA 90.12, QED 0.41
Compound (SMILES): NC(Cc1nonc1O)C(=O)O
InChIKey: LSAPTLMISILBOS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat iGluR5 receptor expressed in Sf9 cells baculovirus system after 1 to 2 hrs by liquid scintillation counting
Measurement: Ki = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 173.13, ALogP -1.27, HBA 6, HBD 3, PSA 122.47, QED 0.52