lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)C1CCCCC1
InChIKey: RFZCBAYPKBNBIT-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in transfer of fluorescent lipid DiI from human HDL particles into cells by fluorescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 458.99, ALogP 3.6, HBA 6, HBD 1, PSA 93.01, QED 0.68
Compound (SMILES): CC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(Cl)c(Cl)c2)n1)C1CCCCC1
InChIKey: CFIVOIDZOCIZRJ-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in transfer of fluorescent lipid DiI from human HDL particles into cells by fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 493.44, ALogP 4.26, HBA 6, HBD 1, PSA 93.01, QED 0.62
Compound (SMILES): CC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc3c(c2)OC(F)(F)O3)n1)C1CCCCC1
InChIKey: GNBATSJGENIVHB-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in transfer of fluorescent lipid DiI from human HDL particles into cells by fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 504.54, ALogP 3.27, HBA 8, HBD 1, PSA 111.47, QED 0.62
Compound (SMILES): CC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccccc2)n1)C1CCCCC1
InChIKey: ZUYATHKWKSKCKO-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in transfer of fluorescent lipid DiI from human HDL particles into cells by fluorescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 424.55, ALogP 2.95, HBA 6, HBD 1, PSA 93.01, QED 0.74
Compound (SMILES): CC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2cccc(F)c2)n1)C1CCCCC1
InChIKey: GJAXPTMOYHGQED-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in transfer of fluorescent lipid DiI from human HDL particles into cells by fluorescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 442.54, ALogP 3.09, HBA 6, HBD 1, PSA 93.01, QED 0.71
Compound (SMILES): CC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccccc2F)n1)C1CCCCC1
InChIKey: XHKLKPJMYHJUTQ-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in transfer of fluorescent lipid DiI from human HDL particles into cells by fluorescence assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 442.54, ALogP 3.09, HBA 6, HBD 1, PSA 93.01, QED 0.71
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)C(C)C(=O)NC3CCCC3)n2)cc1
InChIKey: OYZHEVBWHINBJA-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in transfer of fluorescent lipid DiI from human HDL particles into cells by fluorescence assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 438.58, ALogP 3.26, HBA 6, HBD 1, PSA 93.01, QED 0.72
Compound (SMILES): CC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)C1CCCCC1
InChIKey: RDUGMXCQARVJSN-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in transfer of fluorescent lipid DiI from human HDL particles into cells by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 442.54, ALogP 3.09, HBA 6, HBD 1, PSA 93.01, QED 0.71
Compound (SMILES): CC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc3c(c2)OCO3)n1)C1CCCCC1
InChIKey: RZNBRWZQSTXMIV-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in transfer of fluorescent lipid DiI from human HDL particles into cells by fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 468.56, ALogP 2.68, HBA 8, HBD 1, PSA 111.47, QED 0.66
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)N(C3CC3)C(C)C(=O)NC3CCCC3)n2)cc1OC
InChIKey: JEZHXFMCQQCLFK-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in transfer of fluorescent lipid DiI from human HDL particles into cells by fluorescence assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 442.52, ALogP 1.8, HBA 8, HBD 1, PSA 111.47, QED 0.63
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)N(CC3CCCCC3)C(C)C(=O)NC3CCCC3)n2)cc1OC
InChIKey: DJDUDNHMMVVFDH-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in transfer of fluorescent lipid DiI from human HDL particles into cells by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 498.63, ALogP 3.21, HBA 8, HBD 1, PSA 111.47, QED 0.54
Compound (SMILES): CC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc3c(c2)OCO3)n1)C1CCOCC1
InChIKey: RENXTEVPGFAWKL-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in transfer of fluorescent lipid DiI from human HDL particles into cells by fluorescence assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 470.53, ALogP 1.52, HBA 9, HBD 1, PSA 120.7, QED 0.65
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)N(C)C(C)C(=O)NC3CCCC3)n2)cc1OC
InChIKey: YFOSTTFMWGXESG-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in transfer of fluorescent lipid DiI from human HDL particles into cells by fluorescence assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 416.48, ALogP 1.26, HBA 8, HBD 1, PSA 111.47, QED 0.69
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)N(C3CCN(C)CC3)C(C)C(=O)NC3CCCC3)n2)cc1OC
InChIKey: JOHRUZMWXSGEOI-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in transfer of fluorescent lipid DiI from human HDL particles into cells by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 499.62, ALogP 1.73, HBA 9, HBD 1, PSA 114.71, QED 0.55
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)C(C)(C)C(=O)NC3CCCC3)n2)cc1OC
InChIKey: SNBQAWUCXXJMPY-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in transfer of fluorescent lipid DiI from human HDL particles into cells by fluorescence assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 498.63, ALogP 3.36, HBA 8, HBD 1, PSA 111.47, QED 0.56
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)C(C(=O)NC3CCCC3)C(C)C)n2)cc1OC
InChIKey: FLVINNJBZVGJBI-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in transfer of fluorescent lipid DiI from human HDL particles into cells by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 512.66, ALogP 3.6, HBA 8, HBD 1, PSA 111.47, QED 0.52
Compound (SMILES): O=C(CN(C(=O)Cn1nnc(-c2ccc3c(c2)OCO3)n1)C1CCCCC1)NC1CCCC1
InChIKey: GDOCPHWHVZLBBD-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in transfer of fluorescent lipid DiI from human HDL particles into cells by fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 454.53, ALogP 2.29, HBA 8, HBD 1, PSA 111.47, QED 0.68
Compound (SMILES): C[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc3c(c2)OCO3)n1)C1CCCCC1
InChIKey: RZNBRWZQSTXMIV-INIZCTEOSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-BI isoform 1 expressed in CHO cells assessed as reduction in transfer of fluorescent lipid DiI from human HDL particles into cells by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 468.56, ALogP 2.68, HBA 8, HBD 1, PSA 111.47, QED 0.66
Compound (SMILES): NC1(C(=O)O)CC1(F)CP(=O)(O)O
InChIKey: VHMPIZVLCHCGBT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity at rat mGluR2 expressed in HEK293 cells assessed as induction of inositol phosphate production by HTRF assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 213.1, ALogP -0.94, HBA 3, HBD 4, PSA 120.85, QED 0.45
Compound (SMILES): Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccc(C(F)F)cc2oc1=O
InChIKey: VILFKGGUPKYGLM-NYYWCZLTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 532.42, ALogP 7.49, HBA 5, HBD 1, PSA 85.97, QED 0.15
Compound (SMILES): CCOc1ccc2c(Oc3ccc(/C=C/C(=O)O)cc3)c(-c3ccc(OC(F)(F)F)cc3C)c(=O)oc2c1
InChIKey: QEZAERDAPVYJNL-AWNIVKPZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 526.46, ALogP 6.96, HBA 6, HBD 1, PSA 95.2, QED 0.2
Compound (SMILES): Cc1cc(F)ccc1-c1c(Cc2ccc(/C=C/C(=O)O)cc2)c2ccc(N)cc2oc1=O
InChIKey: OPTACVCTHGQIBJ-IZZDOVSWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 429.45, ALogP 5.18, HBA 4, HBD 2, PSA 93.53, QED 0.26
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cccn4)CC[C@@H]32)C1
InChIKey: KTFRBKXLNKKPEA-DZXZBOGNSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of GABAA receptor alpha1beta2gamma2 (unknown origin) expressed in mouse LTK cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by automated patch clamp assay
Measurement: EC50 = 978.7 nM (pChEMBL 6.010000228881836)
Descriptors: MW 384.56, ALogP 4.47, HBA 4, HBD 1, PSA 55.12, QED 0.84
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4nccn4)CC[C@@H]32)C1
InChIKey: NNHRCSJWUBQYQV-YHWBJDLNSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of GABAA receptor alpha1beta2gamma2 (unknown origin) expressed in mouse LTK cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by automated patch clamp assay
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 385.55, ALogP 3.87, HBA 5, HBD 1, PSA 68.01, QED 0.86
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4ncc5c4CCCC5)CC[C@@H]32)C1
InChIKey: QYEIQYJLVREYBI-MOYGJMECSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: The biochemical evaluation of the exemplary compounds : This assay is not specified.
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 438.66, ALogP 5.35, HBA 4, HBD 1, PSA 55.12, QED 0.69
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4ncc5ccccc54)CC[C@@H]32)C1
InChIKey: PNRLOCDAUHBIHX-MOYGJMECSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: The biochemical evaluation of the exemplary compounds : This assay is not specified.
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 434.62, ALogP 5.63, HBA 4, HBD 1, PSA 55.12, QED 0.68
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc5ncccc5n4)CC[C@@H]32)C1
InChIKey: BTLWEEGNXUJKKB-GDKCFQAPSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: The biochemical evaluation of the exemplary compounds : This assay is not specified.
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 435.61, ALogP 5.02, HBA 5, HBD 1, PSA 68.01, QED 0.73
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4ncc5ncccc54)CC[C@@H]32)C1
InChIKey: KOMBGWPXIHBMLL-GDKCFQAPSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: The biochemical evaluation of the exemplary compounds : This assay is not specified.
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 435.61, ALogP 5.02, HBA 5, HBD 1, PSA 68.01, QED 0.73
Compound (SMILES): Cc1ccccc1CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: SREKDYKRWWYWCE-LSCFUAHRSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in COS7 cells assessed as reduction in sodium-dependent [14C]-inosine uptake in presence of Na+ by liquid scintillation counting method
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 386.41, ALogP -0.06, HBA 10, HBD 5, PSA 151.57, QED 0.41
Compound (SMILES): Cc1cccc(CNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: WMUFITRDAIRUQF-LSCFUAHRSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in COS7 cells assessed as reduction in sodium-dependent [14C]-inosine uptake in presence of Na+ by liquid scintillation counting method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 386.41, ALogP -0.06, HBA 10, HBD 5, PSA 151.57, QED 0.41
Compound (SMILES): Cc1ccc(CNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: OYBKZMMJXHMFSZ-LSCFUAHRSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in COS7 cells assessed as reduction in sodium-dependent [14C]-inosine uptake in presence of Na+ by liquid scintillation counting method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 386.41, ALogP -0.06, HBA 10, HBD 5, PSA 151.57, QED 0.41
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccccc1Cl)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: HXRSLQGBEUJHPP-XNIJJKJLSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in COS7 cells assessed as reduction in sodium-dependent [14C]-inosine uptake in presence of Na+ by liquid scintillation counting method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 406.83, ALogP 0.29, HBA 10, HBD 5, PSA 151.57, QED 0.4
Compound (SMILES): Nc1ncnc2c1nc(NCc1cccc(Cl)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OJSQUMATVOEFHZ-XNIJJKJLSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in COS7 cells assessed as reduction in sodium-dependent [14C]-inosine uptake in presence of Na+ by liquid scintillation counting method
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 406.83, ALogP 0.29, HBA 10, HBD 5, PSA 151.57, QED 0.4
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccc(Cl)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BTOXVGIGHWWRRK-XNIJJKJLSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in COS7 cells assessed as reduction in sodium-dependent [14C]-inosine uptake in presence of Na+ by liquid scintillation counting method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 406.83, ALogP 0.29, HBA 10, HBD 5, PSA 151.57, QED 0.4
Compound (SMILES): COc1ccccc1CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ZZWGVKAOXAFSQI-LSCFUAHRSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in COS7 cells assessed as reduction in sodium-dependent [14C]-inosine uptake in presence of Na+ by liquid scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.41, ALogP -0.36, HBA 11, HBD 5, PSA 160.8, QED 0.37
Compound (SMILES): COc1cccc(CNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: RDYFFFGNIWXJRL-LSCFUAHRSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in COS7 cells assessed as reduction in sodium-dependent [14C]-inosine uptake in presence of Na+ by liquid scintillation counting method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 402.41, ALogP -0.36, HBA 11, HBD 5, PSA 160.8, QED 0.37
Compound (SMILES): COc1ccc(CNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: OCVHHTYMKYCAEV-LSCFUAHRSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in COS7 cells assessed as reduction in sodium-dependent [14C]-inosine uptake in presence of Na+ by liquid scintillation counting method
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 402.41, ALogP -0.36, HBA 11, HBD 5, PSA 160.8, QED 0.37
Compound (SMILES): Nc1ncnc2c1nc(NCc1cccc3ccccc13)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NHKHDHFPJYVHCW-WVSUBDOOSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in COS7 cells assessed as reduction in sodium-dependent [14C]-inosine uptake in presence of Na+ by liquid scintillation counting method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 422.45, ALogP 0.79, HBA 10, HBD 5, PSA 151.57, QED 0.31
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccc3ccccc3c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: JNTFHPWPBKZFDG-WVSUBDOOSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in COS7 cells assessed as reduction in sodium-dependent [14C]-inosine uptake in presence of Na+ by liquid scintillation counting method
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 422.45, ALogP 0.79, HBA 10, HBD 5, PSA 151.57, QED 0.31
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccccc1-c1ccccc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XYYNYKPKKDXDOR-WGQQHEPDSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in COS7 cells assessed as reduction in sodium-dependent [14C]-inosine uptake in presence of Na+ by liquid scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.48, ALogP 1.3, HBA 10, HBD 5, PSA 151.57, QED 0.29
Compound (SMILES): Nc1ncnc2c1nc(NCc1cccc(-c3ccccc3)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: GMDSEWBJFIOYKY-WGQQHEPDSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in COS7 cells assessed as reduction in sodium-dependent [14C]-inosine uptake in presence of Na+ by liquid scintillation counting method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 448.48, ALogP 1.3, HBA 10, HBD 5, PSA 151.57, QED 0.29
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccc(-c3ccccc3)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: YJLIKUSWRSEPSM-WGQQHEPDSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in COS7 cells assessed as reduction in sodium-dependent [14C]-inosine uptake in presence of Na+ by liquid scintillation counting method
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 448.48, ALogP 1.3, HBA 10, HBD 5, PSA 151.57, QED 0.29
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RMIAANGDAQJRIT-WOUKDFQISA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in COS7 cells assessed as reduction in sodium-dependent [14C]-inosine uptake in presence of Na+ by liquid scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.28, ALogP -1.41, HBA 10, HBD 3, PSA 145.61, QED 0.58
Compound (SMILES): CCC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HHBDDEZLXDKDHK-ZRFIDHNTSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in COS7 cells assessed as reduction in sodium-dependent [14C]-inosine uptake in presence of Na+ by liquid scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.31, ALogP -1.02, HBA 10, HBD 3, PSA 145.61, QED 0.6
Compound (SMILES): CCCCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PUWYZGSAWFBGOJ-RVXWVPLUSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in COS7 cells assessed as reduction in sodium-dependent [14C]-inosine uptake in presence of Na+ by liquid scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.39, ALogP 0.15, HBA 10, HBD 3, PSA 145.61, QED 0.46
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)Cc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: JTAAXFSFQFBAPG-XKLVTHTNSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in COS7 cells assessed as reduction in sodium-dependent [14C]-inosine uptake in presence of Na+ by liquid scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.38, ALogP -0.19, HBA 10, HBD 3, PSA 145.61, QED 0.51
Compound (SMILES): COC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FSKTUPQNANMOKT-IOSLPCCCSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in COS7 cells assessed as reduction in sodium-dependent [14C]-inosine uptake in presence of Na+ by liquid scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.28, ALogP -1.19, HBA 11, HBD 3, PSA 154.84, QED 0.59
Compound (SMILES): CCOC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NONYMNOHDABZON-WOUKDFQISA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in COS7 cells assessed as reduction in sodium-dependent [14C]-inosine uptake in presence of Na+ by liquid scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.31, ALogP -0.8, HBA 11, HBD 3, PSA 154.84, QED 0.6
Compound (SMILES): CCCCCOC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CJHLVDSPXNTHQJ-SDBHATRESA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in COS7 cells assessed as reduction in sodium-dependent [14C]-inosine uptake in presence of Na+ by liquid scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.39, ALogP 0.37, HBA 11, HBD 3, PSA 154.84, QED 0.45
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)OCc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: ASYVXINHQDJGMW-LSCFUAHRSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in COS7 cells assessed as reduction in sodium-dependent [14C]-inosine uptake in presence of Na+ by liquid scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.38, ALogP 0.38, HBA 11, HBD 3, PSA 154.84, QED 0.51
Compound (SMILES): CNC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HJFULAPSZBQQMV-IOSLPCCCSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in COS7 cells assessed as reduction in sodium-dependent [14C]-inosine uptake in presence of Na+ by liquid scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.3, ALogP -1.62, HBA 10, HBD 4, PSA 157.64, QED 0.52
Compound (SMILES): CCCCCNC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DQYZQNSFYSVNOM-SDBHATRESA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in COS7 cells assessed as reduction in sodium-dependent [14C]-inosine uptake in presence of Na+ by liquid scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.41, ALogP -0.06, HBA 10, HBD 4, PSA 157.64, QED 0.48
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)NCc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: PUCKAXLHGJZQSM-LSCFUAHRSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in COS7 cells assessed as reduction in sodium-dependent [14C]-inosine uptake in presence of Na+ by liquid scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.4, ALogP -0.05, HBA 10, HBD 4, PSA 157.64, QED 0.46
Compound (SMILES): CCOC(CC(=O)O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: PMWAAQCQJWJKES-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 369.24, ALogP 5.12, HBA 3, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): CCO[C@@H](CC(=O)O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: PMWAAQCQJWJKES-KRWDZBQOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 369.24, ALogP 5.12, HBA 3, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): CCO[C@H](CC(=O)O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: PMWAAQCQJWJKES-QGZVFWFLSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 369.24, ALogP 5.12, HBA 3, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): CCO[C@@H](CC(=O)O)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: PHBHQFDEPQQVCZ-KRWDZBQOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 368.35, ALogP 4.84, HBA 3, HBD 1, PSA 55.76, QED 0.72
Compound (SMILES): CCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3ccccc32)cc1
InChIKey: PEOQQGFVMCJWNI-MOPGFXCFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 326.39, ALogP 4.31, HBA 3, HBD 1, PSA 55.76, QED 0.82
Compound (SMILES): CCO[C@@H](CC(=O)O)c1ccc(O[C@H]2CCc3ccccc32)cc1
InChIKey: PEOQQGFVMCJWNI-OALUTQOASA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 326.39, ALogP 4.31, HBA 3, HBD 1, PSA 55.76, QED 0.82
Compound (SMILES): CCO[C@@H](CC(=O)O)c1ccc(OC2Cc3ccccc3C2)cc1
InChIKey: JCBBINPYFCXCNK-IBGZPJMESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 326.39, ALogP 3.79, HBA 3, HBD 1, PSA 55.76, QED 0.84
Compound (SMILES): CCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCCc3ccccc32)cc1
InChIKey: RCHRNBSZAHMKBU-UXHICEINSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 340.42, ALogP 4.7, HBA 3, HBD 1, PSA 55.76, QED 0.79
Compound (SMILES): CCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3c(C)cccc32)cc1
InChIKey: NKWQDRBIKPNDGP-UXHICEINSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 340.42, ALogP 4.61, HBA 3, HBD 1, PSA 55.76, QED 0.8
Compound (SMILES): CCOc1cccc2c1CC[C@H]2Oc1ccc([C@H](CC(=O)O)OCC)cc1
InChIKey: IKLJTMCXUJGJLM-RTWAWAEBSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 370.45, ALogP 4.7, HBA 4, HBD 1, PSA 64.99, QED 0.69
Compound (SMILES): CCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3c(Cl)cccc32)cc1
InChIKey: LBEMWDJQHIXCQV-MOPGFXCFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 360.84, ALogP 4.96, HBA 3, HBD 1, PSA 55.76, QED 0.76
Compound (SMILES): CCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3c2cccc3C(F)(F)F)cc1
InChIKey: YHLQVQKZDZYMIP-MOPGFXCFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 394.39, ALogP 5.32, HBA 3, HBD 1, PSA 55.76, QED 0.69
Compound (SMILES): CCO[C@@H](CC(=O)O)c1ccc(O[C@H]2CCc3c2cccc3C(F)(F)F)cc1
InChIKey: YHLQVQKZDZYMIP-OALUTQOASA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 394.39, ALogP 5.32, HBA 3, HBD 1, PSA 55.76, QED 0.69
Compound (SMILES): CCO[C@H](CC(=O)O)c1ccc(O[C@@H]2CCc3c2cccc3C(F)(F)F)cc1
InChIKey: YHLQVQKZDZYMIP-RTBURBONSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 394.39, ALogP 5.32, HBA 3, HBD 1, PSA 55.76, QED 0.69
Compound (SMILES): CCO[C@H](CC(=O)O)c1ccc(O[C@H]2CCc3c2cccc3C(F)(F)F)cc1
InChIKey: YHLQVQKZDZYMIP-RBUKOAKNSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 394.39, ALogP 5.32, HBA 3, HBD 1, PSA 55.76, QED 0.69
Compound (SMILES): CCCCOc1ccc(Cl)c(-c2nnc3c(C)nc4ccncc4n23)c1
InChIKey: JLVSSBMNDKOAND-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of 6-His-tagged rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 367.84, ALogP 4.48, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): COCCOc1ccc(Cl)c(-c2nnc3c(C)nc4ccncc4n23)c1
InChIKey: GKLYIDCVESZPKM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of 6-His-tagged rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 369.81, ALogP 3.33, HBA 7, HBD 0, PSA 74.43, QED 0.5
Compound (SMILES): CCCOCc1ccc(Cl)c(-c2nnc3c(C)nc4ccncc4n23)c1
InChIKey: RZXLNOORMKRAIY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of 6-His-tagged rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 367.84, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): Cc1nc2ccncc2n2c(-c3cc(COCC(F)(F)F)ccc3Cl)nnc12
InChIKey: QOLZGTXIVBMXSC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of 6-His-tagged rat recombinant PDE10A expressed in Sf9 cells using [3H]cAMP incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 407.78, ALogP 4.38, HBA 6, HBD 0, PSA 65.2, QED 0.5
Compound (SMILES): NC(=O)C1CCCc2c(-c3ccc(Cl)cc3)n[nH]c21
InChIKey: DJSXAFBEVHGPLR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged human recombinant SIRT1 expressed in Escherichia coli using Cbz-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 275.74, ALogP 2.64, HBA 2, HBD 2, PSA 71.77, QED 0.88
Compound (SMILES): NC(=O)C1CCCc2c(-c3ccc(Cl)c(Cl)c3)n[nH]c21
InChIKey: OQZPEYDZBJDMCK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged human recombinant SIRT2 expressed in Escherichia coli using Cbz-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 310.18, ALogP 3.29, HBA 2, HBD 2, PSA 71.77, QED 0.89
Compound (SMILES): NC(=O)C1CCCc2c(-c3ccc(Cl)c(F)c3)n[nH]c21
InChIKey: HGQZMWBIINZNDS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged human recombinant SIRT1 expressed in Escherichia coli using Cbz-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 293.73, ALogP 2.77, HBA 2, HBD 2, PSA 71.77, QED 0.89
Compound (SMILES): NC(=O)C1CCCc2c(-c3ccc(Br)cc3)n[nH]c21
InChIKey: VMUFCTZXBNAMGM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged human recombinant SIRT1 expressed in Escherichia coli using Cbz-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 320.19, ALogP 2.74, HBA 2, HBD 2, PSA 71.77, QED 0.89
Compound (SMILES): Cc1ccc(-c2n[nH]c3c2CCCC3C(N)=O)cc1
InChIKey: HEDUJHAQQTVIOB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged human recombinant SIRT1 expressed in Escherichia coli using Cbz-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 255.32, ALogP 2.29, HBA 2, HBD 2, PSA 71.77, QED 0.86
Compound (SMILES): NC(=O)C1CCCc2c(-c3cc(Br)cs3)n[nH]c21
InChIKey: QKBRRDZHCYCIFI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged human recombinant SIRT1 expressed in Escherichia coli using Cbz-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 326.22, ALogP 2.81, HBA 3, HBD 2, PSA 71.77, QED 0.89
Compound (SMILES): NC(=O)C1CCCc2c(-c3cc4ccccc4s3)n[nH]c21
InChIKey: YBYRXGAVPYXDGX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged human recombinant SIRT2 expressed in Escherichia coli using Cbz-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 297.38, ALogP 3.2, HBA 3, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): NC(=O)C1CCCc2c(-c3cc4ccccc4o3)n[nH]c21
InChIKey: RUZGSPBQRGHURB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged human recombinant SIRT2 expressed in Escherichia coli using Cbz-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 281.31, ALogP 2.73, HBA 3, HBD 2, PSA 84.91, QED 0.76
Compound (SMILES): NC(=O)C1CCCc2c(-c3nc4ccccc4s3)n[nH]c21
InChIKey: FSMILAOZICPNNT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged human recombinant SIRT2 expressed in Escherichia coli using Cbz-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 298.37, ALogP 2.59, HBA 4, HBD 2, PSA 84.66, QED 0.76
Compound (SMILES): Cn1c(-c2n[nH]c3c2CCCC3C(N)=O)cc2ccccc21
InChIKey: ITMLINYVPNYLQU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged human recombinant SIRT2 expressed in Escherichia coli using Cbz-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 294.36, ALogP 2.47, HBA 3, HBD 2, PSA 76.7, QED 0.76
Compound (SMILES): NC(=O)C1CCCCc2c(-c3ccc(Cl)cc3)n[nH]c21
InChIKey: BQSYWTXJZHPXBD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged human recombinant SIRT2 expressed in Escherichia coli using Cbz-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 289.77, ALogP 3.03, HBA 2, HBD 2, PSA 71.77, QED 0.83
Compound (SMILES): CC1(C)Cc2c(-c3ccc(Cl)cc3)n[nH]c2C(C(N)=O)C1
InChIKey: OKGNIDXKEISJOD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged human recombinant SIRT2 expressed in Escherichia coli using Cbz-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 303.79, ALogP 3.27, HBA 2, HBD 2, PSA 71.77, QED 0.89
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCCc1ccccc1
InChIKey: NYKFOWIYHJJZSZ-KRWDZBQOSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Binding affinity to RAD51 (unknown origin) by isothermal calorimetry
Measurement: Kd = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 308.38, ALogP 2.82, HBA 3, HBD 2, PSA 68.11, QED 0.69
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCCc1ccccc1)c1ccccc1
InChIKey: QIVLIHIIKZYBAH-DEOSSOPVSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Binding affinity to RAD51 (unknown origin) by isothermal calorimetry
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 412.49, ALogP 4.29, HBA 3, HBD 2, PSA 71.19, QED 0.42
Compound (SMILES): O=S(=O)(NCCc1c[nH]c2ccccc12)c1cc(Br)c(Cl)s1
InChIKey: GFFPHNCWJPRDOK-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Binding affinity to RAD51 (unknown origin) by isothermal calorimetry
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 419.75, ALogP 4.17, HBA 3, HBD 2, PSA 61.96, QED 0.65
Compound (SMILES): CCc1cccc(-n2nc(OCC(=O)NC3CCCC3)c3cccnc32)c1
InChIKey: AMWIZZMVFHUPTJ-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.45, ALogP 3.42, HBA 5, HBD 1, PSA 69.04, QED 0.73
Compound (SMILES): Nc1nc(-c2ccccn2)nc(-n2nc(-c3cccc(C(F)(F)F)c3)cc2N)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: AMERVSKVPGHSEK-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.35, ALogP 2.97, HBA 8, HBD 2, PSA 121.42, QED 0.54
Compound (SMILES): Cl.Cl.O=c1cc(NCCCNC2CCOc3c(I)cc(Cl)cc32)[nH]c2ccccc12
InChIKey: HRDDKPRCSVIZTK-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 509.78, ALogP 4.7, HBA 4, HBD 3, PSA 66.15, QED 0.33
Compound (SMILES): Cc1sc(C)c(C(F)(F)F)c1CNCCCNc1cc(=O)c2ccccc2[nH]1.Cl.Cl
InChIKey: KVXGBDYRDFOMRM-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.48, ALogP 4.82, HBA 4, HBD 3, PSA 56.92, QED 0.49
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(N)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIKey: SNGMAIJHCWVIEO-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 442.52, ALogP 3.47, HBA 4, HBD 1, PSA 86.95, QED 0.61
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nnn(-c3cccnc3)n2)o1
InChIKey: ULCDUXIWCOXKET-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 258.2, ALogP 1.23, HBA 8, HBD 0, PSA 112.77, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nnn(-c3ccc(Cl)cc3)n2)o1
InChIKey: SOLNPYHCBLHVSW-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.65, ALogP 2.48, HBA 7, HBD 0, PSA 99.88, QED 0.54
Compound (SMILES): COCc1cc(Nc2ccc(Cl)cc2)nc(-c2ccccn2)n1
InChIKey: GONAJKZPOUIDTD-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.79, ALogP 4.08, HBA 5, HBD 1, PSA 59.93, QED 0.77
Compound (SMILES): COCc1cc(Nc2ccccc2)nc(-c2ccccn2)n1
InChIKey: XQSLXKHTFKSYQW-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.34, ALogP 3.43, HBA 5, HBD 1, PSA 59.93, QED 0.78
Compound (SMILES): CNC(=O)Oc1ccc(C(=O)NCc2ccccc2)cc1OC(=O)NC
InChIKey: SGFQAWNZPQJWLM-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.37, ALogP 2.05, HBA 5, HBD 3, PSA 105.76, QED 0.76
Compound (SMILES): O=C1CCCCCC1(Cc1cnc[nH]1)c1ccc(Cl)cc1Cl
InChIKey: BDUDPRIYZSWHNS-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 337.25, ALogP 4.73, HBA 2, HBD 1, PSA 45.75, QED 0.82
Compound (SMILES): Cl.Clc1ccc(C(CC2CCCCO2)Cn2cncn2)c(Cl)c1
InChIKey: JOQYAGYXOTYHOY-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 340.25, ALogP 4.33, HBA 4, HBD 0, PSA 39.94, QED 0.81
Compound (SMILES): COc1ccc(CN(C)Cc2ccncc2)cc1-c1ccc(S(=O)(=O)NC2CCC2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: RVIRMGHGWHDWKE-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 457.62, ALogP 4.28, HBA 6, HBD 1, PSA 71.53, QED 0.52
Compound (SMILES): CN(C)Cc1ccc(-c2ccc(S(=O)(=O)NCC3CCCO3)c(F)c2)cc1.O=C(O)C(F)(F)F
InChIKey: LUQWDIHJPURBIC-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.5, ALogP 3.01, HBA 4, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): CC(C)(C)Nc1nc(Nc2ccc3c(c2)CS(=O)(=O)C3)nc2[nH]ccc12
InChIKey: HNKZXYLSBQBGNK-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.47, ALogP 3.34, HBA 6, HBD 3, PSA 99.77, QED 0.65
Compound (SMILES): Cc1nc2[nH]c(C)c(Cc3ccc(C(C)C)cc3)c(=O)n2n1
InChIKey: IMGIZGNHESANPX-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.37, ALogP 2.75, HBA 4, HBD 1, PSA 63.05, QED 0.81
Compound (SMILES): Cn1nc([N+](=O)[O-])nc1N1CCCCC1
InChIKey: DWTFUSCHJFUDMW-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 211.22, ALogP 0.71, HBA 6, HBD 0, PSA 77.09, QED 0.53