lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCCCN1C(=O)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIKey: SKSNFGQWBQVOEF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.37, ALogP 5.27, HBA 4, HBD 0, PSA 51.66, QED 0.73
Compound (SMILES): CC1CCCN(C(=O)Oc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)C1
InChIKey: IIGYWSUEVKPLJQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.37, ALogP 5.12, HBA 4, HBD 0, PSA 51.66, QED 0.74
Compound (SMILES): CC1CCN(C(=O)Oc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)CC1
InChIKey: ICPISJSNNMUVSU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.37, ALogP 5.12, HBA 4, HBD 0, PSA 51.66, QED 0.74
Compound (SMILES): O=C(c1ccccc1)C1CCN(C(=O)Oc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)CC1
InChIKey: DDFRLGVWGVFCBF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 470.45, ALogP 5.99, HBA 5, HBD 0, PSA 68.73, QED 0.43
Compound (SMILES): O=C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: SCYVOHCPYWNUPP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.46, ALogP 6.35, HBA 4, HBD 0, PSA 51.66, QED 0.45
Compound (SMILES): O=C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCC(CO)CC1
InChIKey: SEUFQIJDZTWDLJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholine esterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.37, ALogP 4.1, HBA 5, HBD 1, PSA 71.89, QED 0.84
Compound (SMILES): O=C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCC(O)CC1
InChIKey: CKHKKOJRCBFWTB-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human hormone-sensitive lipase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 382.34, ALogP 3.85, HBA 5, HBD 1, PSA 71.89, QED 0.87
Compound (SMILES): CC(C)C1SC(Nc2ccccc2)=NC1=O
InChIKey: XLFDGKZAEMQJBH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 in CHO cells assessed as conversion of cortisone to cortisol
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 234.32, ALogP 2.75, HBA 3, HBD 1, PSA 41.46, QED 0.86
Compound (SMILES): CC(C)C1SC(Nc2ccccc2Cl)=NC1=O
InChIKey: BDYZHMXXMQJFQU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 in CHO cells assessed as conversion of cortisone to cortisol
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 268.77, ALogP 3.41, HBA 3, HBD 1, PSA 41.46, QED 0.89
Compound (SMILES): O=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIKey: ZXRLVUCOFJPEID-OALUTQOASA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-2-beta-1-mediated human K562 cells adhesion to collagen 1
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 474.54, ALogP 0.91, HBA 5, HBD 4, PSA 144.91, QED 0.43
Compound (SMILES): CC(C)C1SC(Nc2ccccc2F)=NC1=O
InChIKey: OJJBBNIYQKFZDK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 in CHO cells assessed as conversion of cortisone to cortisol
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 252.31, ALogP 2.89, HBA 3, HBD 1, PSA 41.46, QED 0.88
Compound (SMILES): Cc1ccccc1NC1=NC(=O)C(C(C)C)S1
InChIKey: WTDVJQRSTXJXKV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 in CHO cells assessed as conversion of cortisone to cortisol
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 248.35, ALogP 3.06, HBA 3, HBD 1, PSA 41.46, QED 0.87
Compound (SMILES): CC(C)C1SC(Nc2ccccc2C(F)(F)F)=NC1=O
InChIKey: XZKSMGYATPQENF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 in CHO cells assessed as conversion of cortisone to cortisol
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 302.32, ALogP 3.77, HBA 3, HBD 1, PSA 41.46, QED 0.9
Compound (SMILES): COc1ccccc1NC1=NC(=O)C(C(C)C)S1
InChIKey: CXIBKYNNOLIPLG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 in CHO cells assessed as conversion of cortisone to cortisol
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 264.35, ALogP 2.76, HBA 4, HBD 1, PSA 50.69, QED 0.91
Compound (SMILES): CC(C)C1SC(Nc2ccc(F)cc2)=NC1=O
InChIKey: NACOMKOHQVQPTQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 in CHO cells assessed as conversion of cortisone to cortisol
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 252.31, ALogP 2.89, HBA 3, HBD 1, PSA 41.46, QED 0.88
Compound (SMILES): CC(C)C1SC(Nc2ccc(C3CCCCC3)cc2)=NC1=O
InChIKey: KCPXXPAUXJLANH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 in CHO cells assessed as conversion of cortisone to cortisol
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 316.47, ALogP 4.8, HBA 3, HBD 1, PSA 41.46, QED 0.87
Compound (SMILES): CC(C)C1SC(Nc2ccc(Cl)cc2Cl)=NC1=O
InChIKey: GTWJHNJIPBWSHB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 in CHO cells assessed as conversion of cortisone to cortisol
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 303.21, ALogP 4.06, HBA 3, HBD 1, PSA 41.46, QED 0.9
Compound (SMILES): CC(C)C1SC(Nc2c(Cl)cccc2Cl)=NC1=O
InChIKey: JKRRGLPIPFMWLN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 in CHO cells assessed as conversion of cortisone to cortisol
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 303.21, ALogP 4.06, HBA 3, HBD 1, PSA 41.46, QED 0.9
Compound (SMILES): CC(C)C1SC(Nc2cc(F)ccc2F)=NC1=O
InChIKey: HTTPORZDMTZXKZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 in CHO cells assessed as conversion of cortisone to cortisol
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 270.3, ALogP 3.03, HBA 3, HBD 1, PSA 41.46, QED 0.9
Compound (SMILES): CC(C)C1SC(Nc2ccc(F)cc2F)=NC1=O
InChIKey: IFBQDAZXUSEWMA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 in CHO cells assessed as conversion of cortisone to cortisol
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 270.3, ALogP 3.03, HBA 3, HBD 1, PSA 41.46, QED 0.9
Compound (SMILES): Nc1ccc(CNC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIKey: QKMRLEQVMNWNFD-OALUTQOASA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-2-beta-1-mediated human K562 cells adhesion to collagen 1
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 489.55, ALogP 0.49, HBA 6, HBD 5, PSA 170.93, QED 0.32
Compound (SMILES): CC(C)C1SC(Nc2ccccn2)=NC1=O
InChIKey: MIDMNBLLSDSGQJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 in CHO cells assessed as conversion of cortisone to cortisol
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 235.31, ALogP 2.15, HBA 4, HBD 1, PSA 54.35, QED 0.85
Compound (SMILES): CC(C)C1SC(Nc2ccc3[nH]ncc3c2)=NC1=O
InChIKey: ADIGBQPNAAISHL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 in CHO cells assessed as conversion of cortisone to cortisol
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 274.35, ALogP 2.63, HBA 4, HBD 2, PSA 70.14, QED 0.88
Compound (SMILES): CC(C)C1SC(Nc2cccc3[nH]ccc23)=NC1=O
InChIKey: IINIJZPGVVVBBA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 in CHO cells assessed as conversion of cortisone to cortisol
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 273.36, ALogP 3.23, HBA 3, HBD 2, PSA 57.25, QED 0.88
Compound (SMILES): CC(C)C1SC(Nc2cccc3cnccc23)=NC1=O
InChIKey: RGXFGAJDISETKR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 in CHO cells assessed as conversion of cortisone to cortisol
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 285.37, ALogP 3.3, HBA 4, HBD 1, PSA 54.35, QED 0.92
Compound (SMILES): O=C1N=C(Nc2ccccc2Cl)SC1C1CCCCC1
InChIKey: CLXNATXQZSWKOJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 in CHO cells assessed as conversion of cortisone to cortisol
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 308.83, ALogP 4.33, HBA 3, HBD 1, PSA 41.46, QED 0.88
Compound (SMILES): O=C1N=C(Nc2ccccc2Cl)SC1C1CCCC1
InChIKey: JXIPHTFNPSUXSG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 in CHO cells assessed as conversion of cortisone to cortisol
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 294.81, ALogP 3.94, HBA 3, HBD 1, PSA 41.46, QED 0.9
Compound (SMILES): O=C1N=C(Nc2ccccc2F)SC1C1CCCCC1
InChIKey: LNTPIJKTSOLDCO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 in CHO cells assessed as conversion of cortisone to cortisol
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 292.38, ALogP 3.82, HBA 3, HBD 1, PSA 41.46, QED 0.9
Compound (SMILES): O=C1N=C(Nc2ccccc2F)SC1C1CCCC1
InChIKey: ITFSJIDPPAPJGI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 in CHO cells assessed as conversion of cortisone to cortisol
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 278.35, ALogP 3.43, HBA 3, HBD 1, PSA 41.46, QED 0.9
Compound (SMILES): CC(C)[C@H]1SC(Nc2ccccc2F)=NC1=O
InChIKey: OJJBBNIYQKFZDK-SNVBAGLBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 in CHO cells assessed as conversion of cortisone to cortisol
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 252.31, ALogP 2.89, HBA 3, HBD 1, PSA 41.46, QED 0.88
Compound (SMILES): CC(C)[C@@H]1SC(Nc2ccccc2F)=NC1=O
InChIKey: OJJBBNIYQKFZDK-JTQLQIEISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 in CHO cells assessed as conversion of cortisone to cortisol
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 252.31, ALogP 2.89, HBA 3, HBD 1, PSA 41.46, QED 0.88
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CNC(=O)NCc2ccccc2)C(=O)O)c1
InChIKey: ACPGEFYNFSMQSQ-SFTDATJTSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-2-beta-1-mediated human K562 cells adhesion to collagen 1
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 502.59, ALogP 1.53, HBA 5, HBD 4, PSA 144.91, QED 0.41
Compound (SMILES): O=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)O
InChIKey: NYGQATJDYMZDLT-OALUTQOASA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-2-beta-1-mediated human K562 cells adhesion to collagen 1
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 543.43, ALogP 2.22, HBA 5, HBD 4, PSA 144.91, QED 0.38
Compound (SMILES): O=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1)C(=O)O
InChIKey: WQVOUYNTLLCWOA-GOTSBHOMSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-2-beta-1-mediated human K562 cells adhesion to collagen 1
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 524.6, ALogP 2.06, HBA 5, HBD 4, PSA 144.91, QED 0.34
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@H](CC(C)C)NC(=O)CCN(C)C)c1
InChIKey: WVDXXZITSATFRU-YWEHKCAJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPMSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 541.18, ALogP 5.33, HBA 4, HBD 1, PSA 55.89, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)CCN(C)C)c1cc(Cl)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1
InChIKey: NICHJJOSEXYBED-AMGIVPHBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPMSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 561.6, ALogP 5.68, HBA 4, HBD 1, PSA 55.89, QED 0.38
Compound (SMILES): Cc1ccc([C@@H](CC(C)C)NC(=O)CCN(C)C)c(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3Cl)CC2)n1
InChIKey: GLNBATBKCBLDAT-JIPXPUAJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDPMSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 576.61, ALogP 5.38, HBA 5, HBD 1, PSA 68.78, QED 0.39
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccccc43)sc2C(=O)N1
InChIKey: SZTVXAQXPXQNER-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta
Measurement: IC50 = 1226 nM (pChEMBL 5.909999847412109)
Descriptors: MW 315.4, ALogP 2.74, HBA 5, HBD 1, PSA 54.46, QED 0.88
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4c(F)cccc43)sc2C(=O)N1
InChIKey: AZRXDCRMKBFXJM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta
Measurement: IC50 = 11690 nM (pChEMBL 4.929999828338623)
Descriptors: MW 333.39, ALogP 2.88, HBA 5, HBD 1, PSA 54.46, QED 0.87
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4cc(F)ccc43)sc2C(=O)N1
InChIKey: HNSOGDUWLXEKNW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta
Measurement: IC50 = 1245 nM (pChEMBL 5.909999847412109)
Descriptors: MW 333.39, ALogP 2.88, HBA 5, HBD 1, PSA 54.46, QED 0.87
Compound (SMILES): Cc1ccc2c(c1)OCCN2c1nc2c(s1)C(=O)NC(C)(C)C2
InChIKey: MGNXUQFHBQFVAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta
Measurement: IC50 = 1621 nM (pChEMBL 5.789999961853027)
Descriptors: MW 329.43, ALogP 3.05, HBA 5, HBD 1, PSA 54.46, QED 0.87
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOc4cc(Br)ccc43)nc2C1
InChIKey: LTVKSUQPGSAPPF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha
Measurement: IC50 = 2847 nM (pChEMBL 5.550000190734863)
Descriptors: MW 393.31, ALogP 4.59, HBA 5, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnco1
InChIKey: SRGOKBDAYNCSOV-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363 hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.32, ALogP 3.45, HBA 4, HBD 0, PSA 55.99, QED 0.54
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: DILDHNKDVHLEQB-XSSYPUMDSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 288.39, ALogP 3.31, HBA 3, HBD 3, PSA 60.69, QED 0.64
Compound (SMILES): CC(=O)c1ccc2c(c1)N(c1nc3c(s1)C(=O)NC(C)(C)C3)CCO2
InChIKey: FWLCHNFMZCXYAV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta
Measurement: IC50 = 1448 nM (pChEMBL 5.840000152587891)
Descriptors: MW 357.44, ALogP 2.94, HBA 6, HBD 1, PSA 71.53, QED 0.84
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOc4cc(-c5ccccc5)ccc43)nc2C1
InChIKey: VUKYPXBCRAMQFV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 390.51, ALogP 5.5, HBA 5, HBD 0, PSA 42.43, QED 0.58
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(-c5ccccc5)cc43)sc2C(=O)N1
InChIKey: HAHKSSZYVFJWCG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta
Measurement: IC50 = 3656 nM (pChEMBL 5.440000057220459)
Descriptors: MW 391.5, ALogP 4.41, HBA 5, HBD 1, PSA 54.46, QED 0.7
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(C5CC5)cc43)sc2C(=O)N1
InChIKey: GXKCHXAPRAOLLG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta
Measurement: IC50 = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 355.46, ALogP 3.62, HBA 5, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): CN(C)Cc1ccc2c(c1)N(c1nc3c(s1)C(=O)NC(C)(C)C3)CCO2
InChIKey: WBZSSAWCKRYULA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 372.49, ALogP 2.8, HBA 6, HBD 1, PSA 57.7, QED 0.9
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(-c5cnc[nH]5)cc43)sc2C(=O)N1
InChIKey: HBJZRQDTIYSMSW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha
Measurement: IC50 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 381.46, ALogP 3.13, HBA 6, HBD 2, PSA 83.14, QED 0.71
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(-c5cn[nH]c5)cc43)sc2C(=O)N1
InChIKey: KKPQTTPNOXAYBC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 381.46, ALogP 3.13, HBA 6, HBD 2, PSA 83.14, QED 0.71
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOc4ccc(-c5cn[nH]c5)cc43)nc2C1
InChIKey: FGYFHSJPCQLYOA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 380.47, ALogP 4.22, HBA 6, HBD 1, PSA 71.11, QED 0.72
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(-c5ccn[nH]5)cc43)sc2C(=O)N1
InChIKey: XBYNTSRJEKQLDL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha
Measurement: IC50 = 917 nM (pChEMBL 6.039999961853027)
Descriptors: MW 381.46, ALogP 3.13, HBA 6, HBD 2, PSA 83.14, QED 0.71
Compound (SMILES): Cc1nc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)c[nH]1
InChIKey: KLKZGMKQDCBAEI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 395.49, ALogP 3.44, HBA 6, HBD 2, PSA 83.14, QED 0.69
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cnc3c(c2)c(C)nn3-c2ccccc2)c1
InChIKey: YUQMPIQVCSEXLM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.39, ALogP 3.97, HBA 5, HBD 1, PSA 68.01, QED 0.57
Compound (SMILES): COC(=O)c1cccc(-c2nnc(C(=O)CCCCCCc3ccccc3)o2)n1
InChIKey: JKQNNHXFHZHSAS-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363 hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.44, ALogP 4.29, HBA 7, HBD 0, PSA 95.18, QED 0.29
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncno1
InChIKey: ZZEHRRGWKDFITC-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363 hydrolase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 258.32, ALogP 3.45, HBA 4, HBD 0, PSA 55.99, QED 0.54
Compound (SMILES): c1ccc2c3c([nH]c2c1)-c1n[nH]cc1CC3
InChIKey: WQSHEPAFFTVLAP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 20610 nM (pChEMBL 4.690000057220459)
Descriptors: MW 209.25, ALogP 2.66, HBA 1, HBD 2, PSA 44.47, QED 0.59
Compound (SMILES): BrC(c1cccc2ccccc12)c1cccc2ccccc12
InChIKey: JTXUIHPHBAGZMF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 347.26, ALogP 6.48, HBA 0, HBD 0, PSA 0, QED 0.36
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccco2)nc1N
InChIKey: ABFMBAYHWWNULS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRS1754 from human adenosine A2B receptor expressed in CHO cell membrane
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 261.28, ALogP 3.46, HBA 4, HBD 1, PSA 75.84, QED 0.77
Compound (SMILES): COc1ccc(-n2c(C)nnc2-c2ccc(-c3ccccc3OC)cc2)cc1
InChIKey: DJBBIRTUOREGET-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at vasopressin V2 receptor
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 371.44, ALogP 4.93, HBA 5, HBD 0, PSA 49.17, QED 0.5
Compound (SMILES): COCc1nnc(-c2ccc(-c3ccccc3OC)cc2)n1-c1ccc(OC)nc1
InChIKey: ITRKTGHAVVSQOD-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at vasopressin V2 receptor
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 402.45, ALogP 4.16, HBA 7, HBD 0, PSA 71.29, QED 0.46
Compound (SMILES): COCc1nnc(-c2cnc(-c3ccccc3)cn2)n1-c1ccc(OC)nc1
InChIKey: CEKVKDRXUDAAKU-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at vasopressin V2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.4, ALogP 2.94, HBA 8, HBD 0, PSA 87.84, QED 0.51
Compound (SMILES): COCc1nnc(-c2cnc(-c3cccc(C)c3C)cn2)n1-c1ccc(OC)nc1
InChIKey: PFIGDGJSZCKKLC-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at vasopressin V2 receptor
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 402.46, ALogP 3.56, HBA 8, HBD 0, PSA 87.84, QED 0.49
Compound (SMILES): COCc1nnc(-c2cnc(-c3ccc(F)c(C)c3)cn2)n1-c1ccc(OC)nc1
InChIKey: QTPGBEHBPOZUSK-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at vasopressin V2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.42, ALogP 3.39, HBA 8, HBD 0, PSA 87.84, QED 0.48
Compound (SMILES): Cl.N#Cc1ccc(C2CCCc3cncn32)cc1
InChIKey: UKCVAQGKEOJTSR-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15393
Assay: Inhibition of ACTH-stimulated corticosterone production in rat adrenal tissue
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 223.28, ALogP 2.68, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): Cn1ccnc1-c1ccc2c(c1)N(c1nc3c(s1)C(=O)NC(C)(C)C3)CCO2
InChIKey: FUBTZUIWWYCJRU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 395.49, ALogP 3.14, HBA 7, HBD 1, PSA 72.28, QED 0.72
Compound (SMILES): Cn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)cn1
InChIKey: WGINENHXAFXAQX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 395.49, ALogP 3.14, HBA 7, HBD 1, PSA 72.28, QED 0.72
Compound (SMILES): Cn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)CC(C)(C)C4)CCO3)cn1
InChIKey: DOXMXCDQRVNCQX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 394.5, ALogP 4.23, HBA 7, HBD 0, PSA 60.25, QED 0.65
Compound (SMILES): COc1ccc2c(c1)OCCN2c1nc2c(s1)C(=O)NC(C)(C)C2
InChIKey: OZAAVQWLEMGVJP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha
Measurement: IC50 = 1131 nM (pChEMBL 5.949999809265137)
Descriptors: MW 345.42, ALogP 2.75, HBA 6, HBD 1, PSA 63.69, QED 0.91
Compound (SMILES): Cc1ccc2c(c1)N(c1nc3c(s1)C(=O)NC(C)(C)C3)CCO2
InChIKey: SETXDASHBJZBLY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha
Measurement: IC50 = 1812 nM (pChEMBL 5.739999771118164)
Descriptors: MW 329.43, ALogP 3.05, HBA 5, HBD 1, PSA 54.46, QED 0.87
Compound (SMILES): COC(=O)C(CCCN1CCN(c2ccccc2OC)CC1)(c1ccc(Br)cc1)C(C)C
InChIKey: LJRBNBCTAYVKFU-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel subunit alpha-1G (unknown origin) expressed in HEK293 cells assessed as inactivation of channel current at holding potential of 30 to 100mV by whole-cell patch clamp method
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 503.48, ALogP 5.13, HBA 5, HBD 0, PSA 42.01, QED 0.44
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nc(-c2ccccn2)no1
InChIKey: PCUUQIVCWXAMBS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 335.41, ALogP 4.51, HBA 5, HBD 0, PSA 68.88, QED 0.42
Compound (SMILES): COC(=O)c1cccc(-c2noc(C(=O)CCCCCCc3ccccc3)n2)n1
InChIKey: GNGWRUQOAKCSHC-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363 hydrolase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.44, ALogP 4.29, HBA 7, HBD 0, PSA 95.18, QED 0.29
Compound (SMILES): O=C(O)c1cccc(-c2noc(C(=O)CCCCCCc3ccccc3)n2)n1
InChIKey: KCASPDHFMVGZIB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 379.42, ALogP 4.21, HBA 6, HBD 1, PSA 106.18, QED 0.42
Compound (SMILES): CCN1C(=O)C(C)(C)c2cc3[nH]c4c(c3cc21)CCCc1c(C)n[nH]c1-4
InChIKey: AOMMPEGZDRAGRC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 348.45, ALogP 4, HBA 2, HBD 2, PSA 64.78, QED 0.7
Compound (SMILES): N#Cc1c(-c2ccc3c(c2)OCO3)cc(-c2ccco2)nc1N
InChIKey: BSDPUVBSSGQTGP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in HEK293 cell membrane
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 305.29, ALogP 3.19, HBA 6, HBD 1, PSA 94.3, QED 0.78
Compound (SMILES): N#Cc1c(-c2ccc(O)cc2)cc(-c2ccco2)nc1N
InChIKey: JTWDMUSVRPDKBP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRS1754 from human adenosine A2B receptor expressed in CHO cell membrane
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 277.28, ALogP 3.17, HBA 5, HBD 2, PSA 96.07, QED 0.75
Compound (SMILES): COCc1nnc(-c2cnc(-c3cccc(C#N)c3)cn2)n1-c1cccnc1
InChIKey: WIEFPZPMUITQQG-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at vasopressin V2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 369.39, ALogP 2.8, HBA 8, HBD 0, PSA 102.4, QED 0.53
Compound (SMILES): COc1ccc(-n2c(C)nnc2-c2cnc(-c3ccc(F)cc3C)cn2)cn1
InChIKey: JTBHLQXMGZKKRH-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at vasopressin V2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 376.4, ALogP 3.55, HBA 7, HBD 0, PSA 78.61, QED 0.54
Compound (SMILES): COCc1nnc(-c2cnc(-c3ccc(OC)c(C)c3)cn2)n1-c1ccc(OC)nc1
InChIKey: HKMYNXXCBUSCEJ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at vasopressin V2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 418.46, ALogP 3.26, HBA 9, HBD 0, PSA 97.07, QED 0.45
Compound (SMILES): COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)(C(F)(F)F)OC2
InChIKey: OEIZZOMBDHTIGH-QUCQDJGISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]spiperone from NK1 receptor in human IM9 cells
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 420.48, ALogP 4.59, HBA 4, HBD 2, PSA 42.52, QED 0.74
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1nc3c(c(N)c1C2c1ccccc1)CCCC3
InChIKey: FAMHVKGFXMORCI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.5, ALogP 4.74, HBA 4, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): CC1CC(=O)c2sc(N3CCOCC3)nc2C1
InChIKey: OKTZOAOKSODUOB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 5973 nM (pChEMBL 5.21999979019165)
Descriptors: MW 252.34, ALogP 1.74, HBA 5, HBD 0, PSA 42.43, QED 0.76
Compound (SMILES): CCCC1CC(=O)c2sc(N3CCOCC3)nc2C1
InChIKey: AOSUHMQSUDRPGF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 26240 nM (pChEMBL 4.579999923706055)
Descriptors: MW 280.39, ALogP 2.52, HBA 5, HBD 0, PSA 42.43, QED 0.85
Compound (SMILES): O=C1CC(c2ccccc2)Cc2nc(N3CCOCC3)sc21
InChIKey: PXHHIYYSNZMGJO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 31710 nM (pChEMBL 4.5)
Descriptors: MW 314.41, ALogP 2.89, HBA 5, HBD 0, PSA 42.43, QED 0.85
Compound (SMILES): O=C1CCCc2nc(N3CCOCC3)sc21
InChIKey: KMKJCACZZADDPZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 3887 nM (pChEMBL 5.409999847412109)
Descriptors: MW 238.31, ALogP 1.5, HBA 5, HBD 0, PSA 42.43, QED 0.74
Compound (SMILES): CC(C)C(=O)N(Cc1ccc(Cl)cc1Cl)[C@H]1CCNC1
InChIKey: YRBVTLBLPHIXQP-ZDUSSCGKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 315.24, ALogP 3.34, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncon1
InChIKey: YLPRJWHRSWGCQQ-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363 hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.32, ALogP 3.45, HBA 4, HBD 0, PSA 55.99, QED 0.54
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1noc(-c2ccccn2)n1
InChIKey: ZGRRWAAITBLGLH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in african green monkey COS7 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 335.41, ALogP 4.51, HBA 5, HBD 0, PSA 68.88, QED 0.42
Compound (SMILES): COC(=O)c1cccc(-c2nc(C(=O)CCCCCCc3ccccc3)no2)n1
InChIKey: INWPSDALYTZOAI-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 393.44, ALogP 4.29, HBA 7, HBD 0, PSA 95.18, QED 0.29
Compound (SMILES): Cc1cccc(-c2cc(-c3ccco3)nc(N)c2C#N)c1
InChIKey: DCSSTJJPBVIDFO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRS1754 from human adenosine A2B receptor expressed in CHO cell membrane
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 275.31, ALogP 3.77, HBA 4, HBD 1, PSA 75.84, QED 0.77
Compound (SMILES): COCc1nnc(-c2cnc(-c3ccc(C#N)cc3C)cn2)n1-c1ccc(OC)nc1
InChIKey: YROLZLACGLYWCR-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at vasopressin V2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 413.44, ALogP 3.12, HBA 9, HBD 0, PSA 111.63, QED 0.47
Compound (SMILES): COCc1nnc(-c2cnc(-c3ccc(C)c(C)c3)cn2)n1-c1ccc(OC)nc1
InChIKey: DGNLGAPGUAAZJA-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at vasopressin V2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 402.46, ALogP 3.56, HBA 8, HBD 0, PSA 87.84, QED 0.49
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1nc3c(c(N)c1C2c1ccc(F)cc1)CCCC3
InChIKey: PSKJUZDQNUFRGS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.49, ALogP 4.88, HBA 4, HBD 2, PSA 68.01, QED 0.73
Compound (SMILES): Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc4c(c(N)c32)CCCC4)cc1
InChIKey: YHCILCVEQLWROP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.53, ALogP 5.05, HBA 4, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc4c(c(N)c32)CCCC4)cc1
InChIKey: QTKZLZALZMVCJL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.53, ALogP 4.75, HBA 5, HBD 2, PSA 77.24, QED 0.76
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1nc3c(c(N)c1C2c1ccncc1)CCCC3
InChIKey: IJHGVZXPADVHCM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.49, ALogP 4.14, HBA 5, HBD 2, PSA 80.9, QED 0.78
Compound (SMILES): O=C1CC2(CCCC2)Cc2nc(N3CCOCC3)sc21
InChIKey: NUNXFCGNDBTKTN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 1482 nM (pChEMBL 5.829999923706055)
Descriptors: MW 292.4, ALogP 2.67, HBA 5, HBD 0, PSA 42.43, QED 0.8
Compound (SMILES): O=C1CC2(CCCCC2)Cc2nc(N3CCOCC3)sc21
InChIKey: ZIOTVWCDRNZWHJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 1176 nM (pChEMBL 5.929999828338623)
Descriptors: MW 306.43, ALogP 3.06, HBA 5, HBD 0, PSA 42.43, QED 0.8
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCCCC3)nc2C1
InChIKey: HSTYHTJKNPQSPN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 264.39, ALogP 3.29, HBA 4, HBD 0, PSA 33.2, QED 0.78
Compound (SMILES): COCCNc1nc2c(s1)C(=O)CC(C)(C)C2
InChIKey: MJSPOILSFQESHP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 254.35, ALogP 2.36, HBA 5, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): CC1(C)CC(=O)c2sc(-c3ccncc3)nc2C1
InChIKey: ZXTHGVQPYUJWIX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 19040 nM (pChEMBL 4.71999979019165)
Descriptors: MW 258.35, ALogP 3.36, HBA 4, HBD 0, PSA 42.85, QED 0.79
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOC[C@H]3c3ccccc3)nc2C1
InChIKey: IYWGYXFIYMCKHV-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 342.46, ALogP 3.88, HBA 5, HBD 0, PSA 42.43, QED 0.83
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOC[C@@H]3c3ccccc3)nc2C1
InChIKey: IYWGYXFIYMCKHV-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 342.46, ALogP 3.88, HBA 5, HBD 0, PSA 42.43, QED 0.83
Compound (SMILES): CC(C)(C)CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H]1CCNC1
InChIKey: DINOQTNPFRDVRK-AWEZNQCLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 343.3, ALogP 4.12, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): O=C(O)c1cccc(-c2nc(C(=O)CCCCCCc3ccccc3)no2)n1
InChIKey: PNJMLQZFPDAIFH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 379.42, ALogP 4.21, HBA 6, HBD 1, PSA 106.18, QED 0.42
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nccs1
InChIKey: BBVVJTRLCDWSMU-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363 hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.4, ALogP 4.52, HBA 3, HBD 0, PSA 29.96, QED 0.52
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccn2)s1
InChIKey: LZTBJOAFQKXUPP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 350.49, ALogP 5.58, HBA 4, HBD 0, PSA 42.85, QED 0.37
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1cc(Cc2ccc(=O)[nH]n2)cc2ccoc12
InChIKey: MFQQDPLHFTYLGU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant by scintillation counting assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 364.79, ALogP 3.99, HBA 4, HBD 1, PSA 75.96, QED 0.56
Compound (SMILES): N#Cc1c(-c2ccco2)cc(-c2ccccc2)nc1N
InChIKey: UPNSGUUFOFSFEZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRS1754 from human adenosine A2B receptor expressed in CHO cell membrane
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 261.28, ALogP 3.46, HBA 4, HBD 1, PSA 75.84, QED 0.77
Compound (SMILES): NS(=O)(=O)Oc1ccc2c(c1)S(=O)(=O)C(CC1CCCCCC1)=C2
InChIKey: BIASYWBGUYOWJR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human cloned CA4 by stopped-flow CO2 hydration method
Measurement: Ki = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 371.48, ALogP 2.76, HBA 5, HBD 1, PSA 103.53, QED 0.82
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1cnc2ccccc2c1
InChIKey: BYIJMJCEMYCATI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor assessed as inhibition of forskolin-induced increase in intracellular cAMP
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 396.81, ALogP 4.65, HBA 5, HBD 1, PSA 80.91, QED 0.53
Compound (SMILES): COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C(F)(F)F)CC2
InChIKey: WLOMELCAKGDPJO-BXBRYHBFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Binding affinity to human CYP2D6 using bufuralol as substrate
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 404.48, ALogP 4.87, HBA 3, HBD 2, PSA 33.29, QED 0.75
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOC[C@H]3Cc3ccccc3)nc2C1
InChIKey: MXZMBQXJWFWHNJ-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.49, ALogP 3.75, HBA 5, HBD 0, PSA 42.43, QED 0.84
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOC[C@@H]3Cc3ccccc3)nc2C1
InChIKey: MXZMBQXJWFWHNJ-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 2124 nM (pChEMBL 5.670000076293945)
Descriptors: MW 356.49, ALogP 3.75, HBA 5, HBD 0, PSA 42.43, QED 0.84
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOCC3Cc3cccc4ccccc34)nc2C1
InChIKey: ZVNRYRQQVKJSFS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 406.55, ALogP 4.9, HBA 5, HBD 0, PSA 42.43, QED 0.62
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOCC3Cc3ccc4ccccc4c3)nc2C1
InChIKey: VEYMNDZFLDNZST-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 1392 nM (pChEMBL 5.860000133514404)
Descriptors: MW 406.55, ALogP 4.9, HBA 5, HBD 0, PSA 42.43, QED 0.62
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOC[C@H]3Cc3c[nH]c4ccccc34)nc2C1
InChIKey: UPQKAJYEZWCPJY-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 2525 nM (pChEMBL 5.599999904632568)
Descriptors: MW 395.53, ALogP 4.23, HBA 5, HBD 1, PSA 58.22, QED 0.72
Compound (SMILES): CC(C)C(=O)N(Cc1cccc(Cl)c1Cl)[C@H]1CCNC1
InChIKey: RCMVHXAYSDWNBI-LBPRGKRZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 315.24, ALogP 3.34, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)C(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: USUPIRYFHGUVOR-IBGZPJMESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells by SPA
Measurement: Ki = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 322.45, ALogP 3.7, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): COC(=O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)s2)n1
InChIKey: CANGVJKLFAPHJI-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363 hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.52, ALogP 5.37, HBA 6, HBD 0, PSA 69.15, QED 0.26
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)s2)n1
InChIKey: AJVTVLNTEBCHGT-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363 hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.5, ALogP 5.28, HBA 5, HBD 1, PSA 80.15, QED 0.37
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nncs1
InChIKey: QUVXRHLPGVMXRU-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363 hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.39, ALogP 3.91, HBA 4, HBD 0, PSA 42.85, QED 0.54
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2ccccn2)s1
InChIKey: PVCCIDZCPLBVCC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in african green monkey COS7 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 351.48, ALogP 4.98, HBA 5, HBD 0, PSA 55.74, QED 0.4