lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNc1nc2oc3c(NCc4cccnc4)ncnc3c2c2c1CCC(C)(C)C2
InChIKey: KUWSQRWJCOFAGZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 402.5, ALogP 4.72, HBA 7, HBD 2, PSA 88.76, QED 0.5
Compound (SMILES): CC(C)Nc1nc2oc3c(NCc4cccnc4)ncnc3c2c2c1CCC(C)(C)C2
InChIKey: CECBGQCBSIBXFA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 416.53, ALogP 5.11, HBA 7, HBD 2, PSA 88.76, QED 0.47
Compound (SMILES): CC1(C)CCc2c(Nc3c(Cl)cncc3Cl)nc3oc4c(NCc5cccnc5)ncnc4c3c2C1
InChIKey: WDMUXJKHIJPIHI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 520.42, ALogP 6.74, HBA 8, HBD 2, PSA 101.65, QED 0.26
Compound (SMILES): CC(=O)c1cc2cccc(O)c2oc1=O
InChIKey: NEEQSYQIMADPQE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 39360 nM (pChEMBL 4.409999847412109)
Descriptors: MW 204.18, ALogP 1.7, HBA 4, HBD 1, PSA 67.51, QED 0.57
Compound (SMILES): CC(=O)c1cc2cc(O)ccc2oc1=O
InChIKey: HXMREWXYWPTCJD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 64170 nM (pChEMBL 4.190000057220459)
Descriptors: MW 204.18, ALogP 1.7, HBA 4, HBD 1, PSA 67.51, QED 0.57
Compound (SMILES): CC(=O)c1cc2cc(Cl)ccc2oc1=O
InChIKey: VYMAEQZQRVDKQZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 17720 nM (pChEMBL 4.75)
Descriptors: MW 222.63, ALogP 2.65, HBA 3, HBD 0, PSA 47.28, QED 0.55
Compound (SMILES): CC(=O)c1cc2cc(Cl)cc(Br)c2oc1=O
InChIKey: AXGMOTRSYFBQBG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 301.52, ALogP 3.41, HBA 3, HBD 0, PSA 47.28, QED 0.6
Compound (SMILES): CC(=O)c1cc2cc(Br)cc(Br)c2oc1=O
InChIKey: SDPFBESXQREFHP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 345.97, ALogP 3.52, HBA 3, HBD 0, PSA 47.28, QED 0.59
Compound (SMILES): O=C(c1ccccc1)c1cc2cccc(O)c2oc1=O
InChIKey: GHSHPXGUHBVDRU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 40470 nM (pChEMBL 4.389999866485596)
Descriptors: MW 266.25, ALogP 2.73, HBA 4, HBD 1, PSA 67.51, QED 0.57
Compound (SMILES): O=C(c1ccccc1)c1cc2cc(O)ccc2oc1=O
InChIKey: LFABXJTUEHBFNF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 17970 nM (pChEMBL 4.75)
Descriptors: MW 266.25, ALogP 2.73, HBA 4, HBD 1, PSA 67.51, QED 0.57
Compound (SMILES): CCN(CC)c1ccc2cc(C(=O)c3ccccc3)c(=O)oc2c1
InChIKey: CPVJWBWVJUAOMV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 23840 nM (pChEMBL 4.619999885559082)
Descriptors: MW 321.38, ALogP 3.87, HBA 4, HBD 0, PSA 50.52, QED 0.53
Compound (SMILES): CCOC(=O)c1cc2cccc(O)c2oc1=O
InChIKey: NFGRZMPVMLQXNS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 14810 nM (pChEMBL 4.829999923706055)
Descriptors: MW 234.21, ALogP 1.68, HBA 5, HBD 1, PSA 76.74, QED 0.63
Compound (SMILES): CCOC(=O)c1cc2cc(O)ccc2oc1=O
InChIKey: SSGYMCHQKAJEOB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 10060 nM (pChEMBL 5)
Descriptors: MW 234.21, ALogP 1.68, HBA 5, HBD 1, PSA 76.74, QED 0.63
Compound (SMILES): CCOC(=O)c1cc2cc(OC)ccc2oc1=O
InChIKey: YGHIIBLLAKLTBT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 21630 nM (pChEMBL 4.670000076293945)
Descriptors: MW 248.23, ALogP 1.98, HBA 5, HBD 0, PSA 65.74, QED 0.61
Compound (SMILES): CCOC(=O)c1cc2cc(Cl)cc(Br)c2oc1=O
InChIKey: DGCHIPOUBUMPLH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 17510 nM (pChEMBL 4.760000228881836)
Descriptors: MW 331.55, ALogP 3.39, HBA 4, HBD 0, PSA 56.51, QED 0.63
Compound (SMILES): CCOC(=O)c1cc2ccc(OCc3ccccc3)cc2oc1=O
InChIKey: WQSSRBWZKQNHOE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 7.01 nM (pChEMBL 8.149999618530273)
Descriptors: MW 324.33, ALogP 3.55, HBA 5, HBD 0, PSA 65.74, QED 0.53
Compound (SMILES): CCOC(=O)c1cc2ccc(OCc3cccc(Cl)c3)cc2oc1=O
InChIKey: MMWXNBGCSAZEPR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 358.78, ALogP 4.2, HBA 5, HBD 0, PSA 65.74, QED 0.5
Compound (SMILES): CCOC(=O)c1cc2ccc(OCc3ccc(C(C)(C)C)cc3)cc2oc1=O
InChIKey: FWLMJHGQRXWNIS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 380.44, ALogP 4.85, HBA 5, HBD 0, PSA 65.74, QED 0.47
Compound (SMILES): CCOC(=O)c1cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2oc1=O
InChIKey: PNMRHZKVPAGIBX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 9.47 nM (pChEMBL 8.020000457763672)
Descriptors: MW 393.22, ALogP 4.86, HBA 5, HBD 0, PSA 65.74, QED 0.46
Compound (SMILES): CCOC(=O)c1cc2ccc(OC3CCCCCC3)cc2oc1=O
InChIKey: NJYUFSPLSXCNJO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 46350 nM (pChEMBL 4.329999923706055)
Descriptors: MW 330.38, ALogP 4.07, HBA 5, HBD 0, PSA 65.74, QED 0.48
Compound (SMILES): O=C(O)c1cc2cccc(O)c2oc1=O
InChIKey: QIBIAGDWRHWFNP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 59610 nM (pChEMBL 4.21999979019165)
Descriptors: MW 206.15, ALogP 1.2, HBA 4, HBD 2, PSA 87.74, QED 0.68
Compound (SMILES): O=C(O)c1cc2cc(O)ccc2oc1=O
InChIKey: SLPOZBYDRWPSBE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 206.15, ALogP 1.2, HBA 4, HBD 2, PSA 87.74, QED 0.68
Compound (SMILES): COc1ccc2cc(C(=O)O)c(=O)oc2c1
InChIKey: VEEGNDSSWAOLFN-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of MCT4-mediated [14C]-lactate uptake in human SiHa cells in lactate-containing medium assessed as remaining lactate concentration in culture medium after 24 hrs by liquid scintillation counting
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 220.18, ALogP 1.5, HBA 4, HBD 1, PSA 76.74, QED 0.78
Compound (SMILES): O=C(O)c1cc2cc(Br)cc(Br)c2oc1=O
InChIKey: KJFIZDKBEUTEPR-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by DMR assay
Measurement: EC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 347.95, ALogP 3.02, HBA 3, HBD 1, PSA 67.51, QED 0.81
Compound (SMILES): O=C(O)c1cc2cc(I)cc(I)c2oc1=O
InChIKey: CMBVBZQPXISBGS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 17780 nM (pChEMBL 4.75)
Descriptors: MW 441.95, ALogP 2.7, HBA 3, HBD 1, PSA 67.51, QED 0.55
Compound (SMILES): O=C(O)c1cc2ccc(OCc3cccc(Cl)c3)cc2oc1=O
InChIKey: ZXPKQFOHXJWSHB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 330.72, ALogP 3.72, HBA 4, HBD 1, PSA 76.74, QED 0.74
Compound (SMILES): O=C(O)c1cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2oc1=O
InChIKey: NTPJRNLYPBHFEA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 365.17, ALogP 4.38, HBA 4, HBD 1, PSA 76.74, QED 0.69
Compound (SMILES): O=C(O)c1cc2ccc(OC3CCCCCC3)cc2oc1=O
InChIKey: MQTAJDBIYOUKGJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 8620 nM (pChEMBL 5.059999942779541)
Descriptors: MW 302.33, ALogP 3.59, HBA 4, HBD 1, PSA 76.74, QED 0.69
Compound (SMILES): NNC(=O)c1cc2ccccc2oc1=O
InChIKey: CYBJAPNIFNGQQR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 3.22 nM (pChEMBL 8.489999771118164)
Descriptors: MW 204.19, ALogP 0.4, HBA 4, HBD 2, PSA 85.33, QED 0.3
Compound (SMILES): O=C(NNc1ccccc1)c1cc2ccccc2oc1=O
InChIKey: GQJLBGXDQVEXKH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 280.28, ALogP 2.55, HBA 4, HBD 2, PSA 71.34, QED 0.57
Compound (SMILES): O=C(NNc1ccccc1[N+](=O)[O-])c1cc2ccccc2oc1=O
InChIKey: TXWHHGZNJPPDTL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 39560 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.28, ALogP 2.46, HBA 6, HBD 2, PSA 114.48, QED 0.43
Compound (SMILES): Cc1ccc(NNC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: ATCIOJPNROTECZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 58430 nM (pChEMBL 4.230000019073486)
Descriptors: MW 294.31, ALogP 2.86, HBA 4, HBD 2, PSA 71.34, QED 0.58
Compound (SMILES): O=C(NNc1ccc(Cl)cc1)c1cc2ccccc2oc1=O
InChIKey: XCHALBKFILSDCE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 314.73, ALogP 3.2, HBA 4, HBD 2, PSA 71.34, QED 0.58
Compound (SMILES): O=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc2ccccc2oc1=O
InChIKey: VKIIHNVXLRYMDY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 60490 nM (pChEMBL 4.21999979019165)
Descriptors: MW 370.28, ALogP 2.37, HBA 8, HBD 2, PSA 157.62, QED 0.39
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1nccs1
InChIKey: QZIYHBTXPGAAHH-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of recombinant human KAT2B catalytic domain using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 9410 nM (pChEMBL 5.03000020980835)
Descriptors: MW 291.36, ALogP 2.16, HBA 6, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1
InChIKey: YKBUVGDLUNQZHJ-CMZRPVNOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 86.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 400.88, ALogP 1.52, HBA 7, HBD 4, PSA 99.38, QED 0.61
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1
InChIKey: DEGJPLQREGJMRL-LHKMKVQPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 414.91, ALogP 1.91, HBA 7, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): OC[C@H]1O[C@@H](c2cc(Cc3ccc(O)cc3)c(Cl)s2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: XDNHCWVUMFULBV-JZYAIQKZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 386.85, ALogP 1.21, HBA 7, HBD 5, PSA 110.38, QED 0.54
Compound (SMILES): CCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1
InChIKey: IXWRZJVPUCHOTL-FTWQHDNSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 428.93, ALogP 2.3, HBA 7, HBD 4, PSA 99.38, QED 0.54
Compound (SMILES): C=CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1
InChIKey: DBHDSGVPTUJUNY-FTWQHDNSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 426.92, ALogP 2.07, HBA 7, HBD 4, PSA 99.38, QED 0.51
Compound (SMILES): C#CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1
InChIKey: ZGHXXEUCEUZOGE-FTWQHDNSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 424.9, ALogP 1.52, HBA 7, HBD 4, PSA 99.38, QED 0.52
Compound (SMILES): CNC[C@H](CCN1c2ccccc2N(c2ccccc2)S1(=O)=O)OC
InChIKey: LFTRJEGVGRCFEP-INIZCTEOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-WIN-35428 from human DAT expressed in CHO cells
Measurement: IC50 = 1035 nM (pChEMBL 5.989999771118164)
Descriptors: MW 361.47, ALogP 2.51, HBA 4, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): CNC[C@@H](CCN1c2ccccc2N(c2ccccc2)S1(=O)=O)OC
InChIKey: LFTRJEGVGRCFEP-MRXNPFEDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells assessed as serotonin uptake
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 361.47, ALogP 2.51, HBA 4, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): O=S1(=O)N(CCC2CNCCO2)c2ccccc2N1c1ccccc1
InChIKey: QVFGNQQNMCPCBY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-WIN-35428 from human DAT expressed in CHO cells
Measurement: IC50 = 964 nM (pChEMBL 6.019999980926514)
Descriptors: MW 359.45, ALogP 2.27, HBA 4, HBD 1, PSA 61.88, QED 0.91
Compound (SMILES): O=S1(=O)N(CC[C@H]2CNCCO2)c2ccccc2N1c1ccccc1
InChIKey: QVFGNQQNMCPCBY-INIZCTEOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-WIN-35428 from human DAT expressed in CHO cells
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 359.45, ALogP 2.27, HBA 4, HBD 1, PSA 61.88, QED 0.91
Compound (SMILES): O=S1(=O)N(CC[C@@H]2CNCCO2)c2ccccc2N1c1ccccc1
InChIKey: QVFGNQQNMCPCBY-MRXNPFEDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-WIN-35428 from human DAT expressed in CHO cells
Measurement: IC50 = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 359.45, ALogP 2.27, HBA 4, HBD 1, PSA 61.88, QED 0.91
Compound (SMILES): O=S1(=O)N(CC2CNCCO2)c2ccccc2N1c1ccccc1
InChIKey: HTXNJLFLQDPRHG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 345.42, ALogP 1.88, HBA 4, HBD 1, PSA 61.88, QED 0.92
Compound (SMILES): O=S1(=O)N(C[C@H]2CNCCO2)c2ccccc2N1c1ccccc1
InChIKey: HTXNJLFLQDPRHG-OAHLLOKOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-WIN-35428 from human DAT expressed in CHO cells
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 345.42, ALogP 1.88, HBA 4, HBD 1, PSA 61.88, QED 0.92
Compound (SMILES): O=S1(=O)N(C[C@@H]2CNCCO2)c2ccccc2N1c1ccccc1
InChIKey: HTXNJLFLQDPRHG-HNNXBMFYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-WIN-35428 from human DAT expressed in CHO cells
Measurement: IC50 = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 345.42, ALogP 1.88, HBA 4, HBD 1, PSA 61.88, QED 0.92
Compound (SMILES): CN1CCOC(CN2c3ccccc3N(c3ccccc3)S2(=O)=O)C1
InChIKey: HRZCVADZOIJDCK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 2304 nM (pChEMBL 5.639999866485596)
Descriptors: MW 359.45, ALogP 2.22, HBA 4, HBD 0, PSA 53.09, QED 0.84
Compound (SMILES): O=S1(=O)N(CCC2CCCNC2)c2ccccc2N1c1ccccc1
InChIKey: HXPJUTFPDVBIKT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells assessed as serotonin uptake
Measurement: IC50 = 2983 nM (pChEMBL 5.53000020980835)
Descriptors: MW 357.48, ALogP 3.28, HBA 3, HBD 1, PSA 52.65, QED 0.91
Compound (SMILES): O=S1(=O)N(CC[C@@H]2CNCCO2)c2ccccc2N1c1ccccc1F
InChIKey: UIKJCHWTULEUKX-CQSZACIVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells assessed as inhibition of norepinephrine uptake
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 377.44, ALogP 2.41, HBA 4, HBD 1, PSA 61.88, QED 0.89
Compound (SMILES): COc1cccc(N2c3ccccc3N(CC[C@@H]3CNCCO3)S2(=O)=O)c1
InChIKey: XPDPSRJQWMZUMS-QGZVFWFLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells assessed as inhibition of norepinephrine uptake
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 389.48, ALogP 2.28, HBA 5, HBD 1, PSA 71.11, QED 0.85
Compound (SMILES): O=S1(=O)N(CC[C@@H]2CNCCO2)c2ccccc2N1c1ccc(F)cc1
InChIKey: KKELNYPZMKZDOL-MRXNPFEDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells assessed as inhibition of norepinephrine uptake
Measurement: IC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 377.44, ALogP 2.41, HBA 4, HBD 1, PSA 61.88, QED 0.89
Compound (SMILES): O=S1(=O)N(CC[C@@H]2CNCCO2)c2ccccc2N1c1ccc(F)cc1F
InChIKey: GRFGQBNGPFNYCF-CQSZACIVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells assessed as inhibition of norepinephrine uptake
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 395.43, ALogP 2.55, HBA 4, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): O=S1(=O)N(CC[C@@H]2CNCCO2)c2ccccc2N1c1c(F)cc(F)cc1F
InChIKey: IODCZMRTDNJNCT-CYBMUJFWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells assessed as inhibition of norepinephrine uptake
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 413.42, ALogP 2.69, HBA 4, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): O=S1(=O)N(CCC2CNCCO2)c2c(F)cccc2N1c1ccccc1F
InChIKey: MZTLLFJYLUUPPP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells assessed as inhibition of norepinephrine uptake
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 395.43, ALogP 2.55, HBA 4, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): O=S1(=O)N(CCC2CNCCO2)c2cc(F)ccc2N1c1ccccc1F
InChIKey: VOAKSCZKUWRXKS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells assessed as inhibition of norepinephrine uptake
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 395.43, ALogP 2.55, HBA 4, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): O=S1(=O)N(CCC2CNCCO2)c2ccc(F)cc2N1c1ccccc1F
InChIKey: DKFCBQMDHKALKE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells assessed as inhibition of norepinephrine uptake
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 395.43, ALogP 2.55, HBA 4, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): O=S1(=O)N(CCC2CNCCO2)c2cccc(F)c2N1c1ccccc1F
InChIKey: HMXOXSKENXHTKZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells assessed as inhibition of norepinephrine uptake
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 395.43, ALogP 2.55, HBA 4, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): Cc1ccc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)nn1
InChIKey: UUBXQAQLUVZNFP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.38, ALogP 2.86, HBA 6, HBD 2, PSA 79.38, QED 0.76
Compound (SMILES): c1[nH]nc2c1-c1nc(NC3CCCCC3)sc1CCC2
InChIKey: VKUVUAOMIMXLNY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 288.42, ALogP 3.77, HBA 4, HBD 2, PSA 53.6, QED 0.88
Compound (SMILES): Cc1cccnc1Nc1nc2c(s1)CCCc1n[nH]cc1-2
InChIKey: VYMFSHRJSVAJCD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 297.39, ALogP 3.47, HBA 5, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): Cc1ccc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)nc1
InChIKey: WTOSZALGHMRXRI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.39, ALogP 3.47, HBA 5, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): Cc1cccc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)n1
InChIKey: GWWBWKAOHNTRJN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 297.39, ALogP 3.47, HBA 5, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): Cc1cc(C)nc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)c1
InChIKey: QFILSKCJZBACNI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.41, ALogP 3.78, HBA 5, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): Fc1ccc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)nc1
InChIKey: INZDUTDKKFTEFM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 301.35, ALogP 3.3, HBA 5, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): Fc1cccc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)n1
InChIKey: AJOCWRNYTHRILU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 301.35, ALogP 3.3, HBA 5, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): Clc1cccc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)n1
InChIKey: NGQHIYMCJOYPBR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 317.8, ALogP 3.81, HBA 5, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): COc1cccc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)n1
InChIKey: WRYNCMUTWXJCLJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 313.39, ALogP 3.17, HBA 6, HBD 2, PSA 75.72, QED 0.78
Compound (SMILES): CCOc1cccc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)n1
InChIKey: GBOVRZZENUOOKT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 327.41, ALogP 3.56, HBA 6, HBD 2, PSA 75.72, QED 0.77
Compound (SMILES): N#Cc1cccc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)n1
InChIKey: AEVHVTXUXXHKKE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 308.37, ALogP 3.03, HBA 6, HBD 2, PSA 90.28, QED 0.76
Compound (SMILES): COC(=O)c1cccc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)n1
InChIKey: MDKSGTAVWYJXII-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.4, ALogP 2.95, HBA 7, HBD 2, PSA 92.79, QED 0.71
Compound (SMILES): OCc1cccc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)n1
InChIKey: HARJKKLNULHFFS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 313.39, ALogP 2.65, HBA 6, HBD 3, PSA 86.72, QED 0.69
Compound (SMILES): COCCOc1cccc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)n1
InChIKey: VAJZXPZDWFRVPP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 357.44, ALogP 3.19, HBA 7, HBD 2, PSA 84.95, QED 0.66
Compound (SMILES): CN(C)c1cccc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)n1
InChIKey: XSEALTHDLJWVPC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 326.43, ALogP 3.23, HBA 6, HBD 2, PSA 69.73, QED 0.77
Compound (SMILES): CCNc1cccc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)n1
InChIKey: YVNDLPWNERWEJX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 326.43, ALogP 3.59, HBA 6, HBD 3, PSA 78.52, QED 0.68
Compound (SMILES): c1cc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)nc(N2CCCC2)c1
InChIKey: YLHPKBZVQSDZJT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.47, ALogP 3.76, HBA 6, HBD 2, PSA 69.73, QED 0.75
Compound (SMILES): Cc1ccnc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)n1
InChIKey: MJLRIKDAKGLFPG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 298.38, ALogP 2.86, HBA 6, HBD 2, PSA 79.38, QED 0.76
Compound (SMILES): COc1ccnc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)n1
InChIKey: QFMUUVMGIISNKW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 314.37, ALogP 2.56, HBA 7, HBD 2, PSA 88.61, QED 0.77
Compound (SMILES): [N-]=[N+]=N[C@@H]1C[C@@H](n2cnc3c(N)ncnc32)O[C@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIKey: ZSSWGIDWWUCZJK-VQVTYTSYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 reverse transcriptase assessed as L-3'-azido-NTP incorporation in nascent DNA
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 516.2, ALogP 0.72, HBA 13, HBD 5, PSA 287.43, QED 0.13
Compound (SMILES): [N-]=[N+]=N[C@@H]1C[C@@H](n2cnc3c(N)nc(N)nc32)O[C@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIKey: RHFGAAAATPJJFE-SRQIZXRXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 reverse transcriptase assessed as L-3'-azido-NTP incorporation in nascent DNA
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 531.21, ALogP 0.3, HBA 14, HBD 6, PSA 313.45, QED 0.11
Compound (SMILES): [N-]=[N+]=N[C@@H]1C[C@@H](n2cnc3c(O)nc(N)nc32)O[C@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIKey: JZBFFCANYXZLES-SRQIZXRXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 reverse transcriptase assessed as L-3'-azido-NTP incorporation in nascent DNA
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 532.2, ALogP 0.42, HBA 14, HBD 6, PSA 307.66, QED 0.11
Compound (SMILES): COc1ccccc1CN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIKey: RDFICJUXXSBUER-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 418.42, ALogP 4.4, HBA 4, HBD 0, PSA 62.56, QED 0.72
Compound (SMILES): COc1cccc(CN2CC(C)(C)C(Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)c1
InChIKey: LMHPDBMPGHEUPJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 418.42, ALogP 4.4, HBA 4, HBD 0, PSA 62.56, QED 0.72
Compound (SMILES): COc1ccc(CN2CC(C)(C)C(Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)cc1
InChIKey: SCXPVUOCNIGDCR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 418.42, ALogP 4.4, HBA 4, HBD 0, PSA 62.56, QED 0.72
Compound (SMILES): CC1(C)CN(Cc2ccccc2F)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: SVKKMYXNPUJKLG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor by cell based assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 406.38, ALogP 4.53, HBA 3, HBD 0, PSA 53.33, QED 0.7
Compound (SMILES): CC1(C)CN(Cc2cccc(F)c2)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: NJETYHBYMAHZMA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 406.38, ALogP 4.53, HBA 3, HBD 0, PSA 53.33, QED 0.7
Compound (SMILES): CC1(C)CN(Cc2ccc(F)cc2)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: GSFJJFLJPBDGOS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 406.38, ALogP 4.53, HBA 3, HBD 0, PSA 53.33, QED 0.7
Compound (SMILES): CC1(C)CN(Cc2ccccc2O)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: GASSYLHJBZBZAQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor by cell based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 404.39, ALogP 4.1, HBA 4, HBD 1, PSA 73.56, QED 0.83
Compound (SMILES): CC1(C)CN(Cc2cccc(O)c2)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: UBXHJVXSLABPIA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 404.39, ALogP 4.1, HBA 4, HBD 1, PSA 73.56, QED 0.83
Compound (SMILES): CC1(C)CN(Cc2ccc(O)cc2)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: DXCRCEAQOSNQIV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 404.39, ALogP 4.1, HBA 4, HBD 1, PSA 73.56, QED 0.83
Compound (SMILES): CSc1ccc(CN2CC(C)(C)C(Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)cc1
InChIKey: MFUPVAJJYYGPPT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor by cell based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 434.48, ALogP 5.11, HBA 4, HBD 0, PSA 53.33, QED 0.61
Compound (SMILES): CC1(C)CN(Cc2ccccn2)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: GKJGJXBFRMXSEC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 389.38, ALogP 3.79, HBA 4, HBD 0, PSA 66.22, QED 0.8
Compound (SMILES): CC1(C)CN(Cc2cccnc2)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: AQWHLYFYMSUYAX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 389.38, ALogP 3.79, HBA 4, HBD 0, PSA 66.22, QED 0.8
Compound (SMILES): CC1(C)CN(Cc2ccncc2)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: FXKGIXCWAFSDKY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 389.38, ALogP 3.79, HBA 4, HBD 0, PSA 66.22, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(CN2CC(C)(C)C(Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)o1
InChIKey: JVUKWXNRDHUQML-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor by cell based assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 450.41, ALogP 4.16, HBA 6, HBD 0, PSA 92.77, QED 0.61
Compound (SMILES): COC(=O)c1csc(CN2CC(C)(C)C(Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)n1
InChIKey: ULXGCDDFYYDXNW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 453.44, ALogP 3.64, HBA 7, HBD 0, PSA 92.52, QED 0.64
Compound (SMILES): CC1(C)CN(Cc2nc3ccccc3s2)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: OYNMTOOSLOLDET-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 445.47, ALogP 5, HBA 5, HBD 0, PSA 66.22, QED 0.57
Compound (SMILES): Cc1nc(CN2CC(C)(C)C(Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)cs1
InChIKey: KNVAZUSORIHSHW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 409.43, ALogP 4.16, HBA 5, HBD 0, PSA 66.22, QED 0.76
Compound (SMILES): CC1(C)CN(Cc2noc(-c3ccccc3)n2)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: BFIFHVSHJDBNEF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor by cell based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 456.42, ALogP 4.44, HBA 6, HBD 0, PSA 92.25, QED 0.56
Compound (SMILES): CC1(C)CN(Cc2nc(-c3ccccc3)no2)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: HJQKMTRFLDXZFX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor by cell based assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 456.42, ALogP 4.44, HBA 6, HBD 0, PSA 92.25, QED 0.56
Compound (SMILES): COc1cccc(C(=O)N2CCCCC2CCOc2ccc(Cl)c(Cl)c2)c1
InChIKey: CZWWVUYCUQLYEF-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at recombinant human OX2R expressed in CHO cells by FLIPR calcium based functional assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 408.33, ALogP 5.47, HBA 3, HBD 0, PSA 38.77, QED 0.64
Compound (SMILES): N#Cc1cccc(C(=O)N2CCCCC2CCOc2ccc(Cl)c(Cl)c2)c1
InChIKey: RRBNJFFSLKIBKR-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at recombinant human OX2R expressed in CHO cells by FLIPR calcium based functional assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 403.31, ALogP 5.33, HBA 3, HBD 0, PSA 53.33, QED 0.68
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCCCC1CCOc1ccc(Cl)c(Cl)c1
InChIKey: NTLDOCBFCPCJIF-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at recombinant human OX2R expressed in CHO cells by FLIPR calcium based functional assay
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 447.19, ALogP 6.76, HBA 2, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): O=C(c1ccccc1-c1ccccc1)N1CCCCC1CCOc1ccc(F)cc1
InChIKey: PZTKKGBQVCJMCG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at recombinant human OX2R expressed in CHO cells by FLIPR calcium based functional assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 403.5, ALogP 5.96, HBA 2, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): O=C(c1cccc2ccccc12)N1CCCC[C@H]1CCOc1ccc(F)cc1
InChIKey: HZRQWFQNAXXWSG-FQEVSTJZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at recombinant human OX2R expressed in CHO cells by FLIPR calcium based functional assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 377.46, ALogP 5.44, HBA 2, HBD 0, PSA 29.54, QED 0.59