lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)SC1=S
InChIKey: KDHQPBOMSXIRRL-YBEGLDIGSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase assessed as inhibition of NDAPH oxidation by non-linear regression analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 385.47, ALogP 3.55, HBA 5, HBD 1, PSA 66.84, QED 0.61
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2cccc(OCc3ccccc3)c2)SC1=S
InChIKey: DHUZZZSRYGMFNN-YBEGLDIGSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase assessed as inhibition of NDAPH oxidation by non-linear regression analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 385.47, ALogP 3.55, HBA 5, HBD 1, PSA 66.84, QED 0.61
Compound (SMILES): NC(=O)C(Oc1cc(/C=C2\SC(=S)N(CC(=O)O)C2=O)ccc1OCCc1ccccc1)c1ccccc1
InChIKey: HKHUWGLIDRHQCR-KQWNVCNZSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 548.64, ALogP 4.2, HBA 7, HBD 2, PSA 119.16, QED 0.27
Compound (SMILES): CCCN(CCC)C(=O)C(Oc1cc(/C=C2\SC(=S)N(CC(=O)O)C2=O)ccc1OCCc1ccccc1)c1ccccc1
InChIKey: LSWSVRPZMWEOIY-IADYIPOJSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 632.8, ALogP 6.36, HBA 7, HBD 1, PSA 96.38, QED 0.15
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCCc3ccccc3)c(OC(C(=O)N3CCOCC3)c3ccccc3)c2)SC1=S
InChIKey: KDQDNPFAWFGNNZ-OOAXWGSJSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 618.73, ALogP 4.57, HBA 8, HBD 1, PSA 105.61, QED 0.24
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C=C3CCCC[C@@H]3[C@@H]([C@@H]3CC4CCC(C)(C)[N+]4(C)O3)[C@@H]12.[I-]
InChIKey: RNZRUFUYBZELOP-LYQOPSODSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro inhibitory activity against cloned human M2 muscarinic receptor
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 360.52, ALogP 4, HBA 3, HBD 0, PSA 35.53, QED 0.4
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OCc3ccc(F)cc3F)c2)SC1=S
InChIKey: QYQADFJUJDQGAP-KSEXSDGBSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 527.57, ALogP 5.41, HBA 6, HBD 1, PSA 76.07, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc(COc2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)cc2OCc2ccccc2)cc1
InChIKey: KXXVXDYWAYXDTO-OYKKKHCWSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 569.68, ALogP 4.53, HBA 8, HBD 1, PSA 110.21, QED 0.28
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCCc3ccc(OC(F)(F)F)cc3)c(OCc3ccccc3)c2)SC1=S
InChIKey: SDVRGQIVLMPQEH-IWIPYMOSSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 589.61, ALogP 6.07, HBA 7, HBD 1, PSA 85.3, QED 0.21
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCc3c(F)cccc3F)c(OCc3c(F)cccc3F)c2)SC1=S
InChIKey: OXCSUQKVWAVBKD-RMORIDSASA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 563.55, ALogP 5.69, HBA 6, HBD 1, PSA 76.07, QED 0.2
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCc3cccc(C(F)(F)F)c3)c(OCc3ccccc3)c2)SC1=S
InChIKey: GIHSGMSTRANTBM-QRVIBDJDSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 559.59, ALogP 6.15, HBA 6, HBD 1, PSA 76.07, QED 0.25
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)SC1=S
InChIKey: OOENNZREZDKUHB-UCQKPKSFSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 491.59, ALogP 5.13, HBA 6, HBD 1, PSA 76.07, QED 0.33
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCc3ccc(F)c(F)c3)c(OCc3ccccc3)c2)SC1=S
InChIKey: ICNYEXXENSBATD-FMCGGJTJSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 527.57, ALogP 5.41, HBA 6, HBD 1, PSA 76.07, QED 0.29
Compound (SMILES): C[C@@H](COc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1OCc1ccccc1)c1ccccc1
InChIKey: MFCHSBDIWCBMFE-QETRNLNESA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 519.64, ALogP 5.73, HBA 6, HBD 1, PSA 76.07, QED 0.27
Compound (SMILES): COc1cccc(COc2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)cc2OCc2cccc(OC)c2)c1
InChIKey: HJGSNZONMHSCDC-QFEZKATASA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 551.64, ALogP 5.15, HBA 8, HBD 1, PSA 94.53, QED 0.26
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCCc3ccc(F)cc3F)c(OCc3ccccc3)c2)SC1=S
InChIKey: GQLAOFWFFVERAZ-CFRMEGHHSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 541.6, ALogP 5.45, HBA 6, HBD 1, PSA 76.07, QED 0.27
Compound (SMILES): C[C@H](COc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1O[C@H](c1ccccc1)C(F)(F)F)c1ccccc1
InChIKey: LHYRKNFTTKMDNQ-KKQBMMATSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 587.64, ALogP 6.84, HBA 6, HBD 1, PSA 76.07, QED 0.21
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCCc3ccccc3)c(OCc3ccccc3)c2)SC1=S
InChIKey: MQCZHTDGFLSFOD-JLPGSUDCSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 505.62, ALogP 5.17, HBA 6, HBD 1, PSA 76.07, QED 0.3
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OCc3ccc(F)c(F)c3)c2)SC1=S
InChIKey: JDVBNGAJBKGNLT-FMCGGJTJSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 527.57, ALogP 5.41, HBA 6, HBD 1, PSA 76.07, QED 0.29
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OCc3cccc(C(F)(F)F)c3)c2)SC1=S
InChIKey: LVXPPPWETKUGFG-QRVIBDJDSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 559.59, ALogP 6.15, HBA 6, HBD 1, PSA 76.07, QED 0.25
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCCc3cc(F)cc(F)c3)c(OCc3ccccc3)c2)SC1=S
InChIKey: FGZACNIHZAQEQN-CFRMEGHHSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 541.6, ALogP 5.45, HBA 6, HBD 1, PSA 76.07, QED 0.27
Compound (SMILES): CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC
InChIKey: OZLPUNFFCJDMJD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Inhibition of [3H]NMS dissociation from porcine muscarinic M2 receptor
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 510.83, ALogP 5.45, HBA 3, HBD 0, PSA 27.69, QED 0.21
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCCc3ccc(F)cc3)c(OCc3ccccc3)c2)SC1=S
InChIKey: FXPLNNDKZYARSZ-IWIPYMOSSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 523.61, ALogP 5.31, HBA 6, HBD 1, PSA 76.07, QED 0.29
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCCCc3ccccc3)c(OCc3ccccc3)c2)SC1=S
InChIKey: PVPRXQZAYQBCEH-UQQQWYQISA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 519.64, ALogP 5.56, HBA 6, HBD 1, PSA 76.07, QED 0.2
Compound (SMILES): COc1ccc(COc2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)cc2OCc2ccccc2)cc1
InChIKey: XEHBEXXIRQNKSC-OYKKKHCWSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 521.62, ALogP 5.14, HBA 7, HBD 1, PSA 85.3, QED 0.29
Compound (SMILES): CC[C@@H](COc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1O[C@H](c1ccccc1)C(F)(F)F)c1ccccc1
InChIKey: UTWRWBHMPBLHOG-QKNOTZGCSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 601.67, ALogP 7.23, HBA 6, HBD 1, PSA 76.07, QED 0.18
Compound (SMILES): CC(Oc1cc(/C=C2\SC(=S)N(CC(=O)O)C2=O)ccc1OCCc1ccccc1)c1ccccc1
InChIKey: FFYJVTLTZYPAAB-UQQQWYQISA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 519.64, ALogP 5.73, HBA 6, HBD 1, PSA 76.07, QED 0.27
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCc3ccc(C(F)(F)F)cc3)c(OCc3ccccc3)c2)SC1=S
InChIKey: KWYBOLDSAURJIK-QRVIBDJDSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 559.59, ALogP 6.15, HBA 6, HBD 1, PSA 76.07, QED 0.25
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OCc3cccnc3)c2)SC1=S
InChIKey: HQACTTWMKFLCSS-UUYOSTAYSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 492.58, ALogP 4.53, HBA 7, HBD 1, PSA 88.96, QED 0.34
Compound (SMILES): O=C(O)CN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OCc3ccc(OC(F)(F)F)cc3)c2)SC1=S
InChIKey: SNOCVPNPILKPFE-YDZHTSKRSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 575.59, ALogP 6.03, HBA 7, HBD 1, PSA 85.3, QED 0.23
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CC[C@H]3CCC[C@H](C)N3)[C@@H]12
InChIKey: GGBGQOLEDWWRQA-FJEFMNTOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro inhibitory activity against cloned human M2 muscarinic receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 333.52, ALogP 4.3, HBA 3, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCCc3ccc(Cl)cc3)c(OCc3ccccc3)c2)SC1=S
InChIKey: SSKLGZLYOABIDO-IWIPYMOSSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 540.06, ALogP 5.83, HBA 6, HBD 1, PSA 76.07, QED 0.26
Compound (SMILES): CCC(Oc1cc(/C=C2\SC(=S)N(CC(=O)O)C2=O)ccc1OCCc1ccccc1)c1ccccc1
InChIKey: CMJYKZXPTDZKBJ-ITYLOYPMSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 533.67, ALogP 6.12, HBA 6, HBD 1, PSA 76.07, QED 0.23
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](/C=C/[C@@H]3CCC[C@H](C)N3C)[C@@H]12
InChIKey: FMPNFDSPHNUFOS-HQEQRHKESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro inhibitory activity against cloned human M2 muscarinic receptor
Measurement: Ki > 1400 nM (pChEMBL 5.854000091552734)
Descriptors: MW 345.53, ALogP 4.42, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): O=C1N(Cc2ccc(O)cc2)[C@H](Cc2ccccc2)[C@H](O)CN(S(=O)(=O)c2ccccc2)N1Cc1ccc(O)cc1
InChIKey: YXDNBDGRWPPLNE-LOYHVIPDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease
Measurement: Ki = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 573.67, ALogP 4.11, HBA 6, HBD 3, PSA 121.62, QED 0.29
Compound (SMILES): CC[C@H](COc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1O[C@H](c1ccccc1)C(F)(F)F)c1ccccc1
InChIKey: UTWRWBHMPBLHOG-MQVCBPIQSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 601.67, ALogP 7.23, HBA 6, HBD 1, PSA 76.07, QED 0.18
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OCc3ccncc3)c2)SC1=S
InChIKey: XAEZEZTVYTUTBL-XKZIYDEJSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 492.58, ALogP 4.53, HBA 7, HBD 1, PSA 88.96, QED 0.34
Compound (SMILES): Cc1ccc(COc2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)cc2OCc2ccccc2)cc1
InChIKey: YVQIGHAEGQBJBB-OYKKKHCWSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 505.62, ALogP 5.44, HBA 6, HBD 1, PSA 76.07, QED 0.31
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OCc3ccc(C(F)(F)F)cc3)c2)SC1=S
InChIKey: OJBDRKMMPMCIEA-QRVIBDJDSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 559.59, ALogP 6.15, HBA 6, HBD 1, PSA 76.07, QED 0.25
Compound (SMILES): CC(C)C(Oc1cc(/C=C2\SC(=S)N(CC(=O)O)C2=O)ccc1OCCc1ccccc1)c1ccccc1
InChIKey: UQNQMRMJOGJGSP-ITYLOYPMSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 547.7, ALogP 6.37, HBA 6, HBD 1, PSA 76.07, QED 0.22
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](/C=C/[C@@H]3CCC[C@H](C)N3)[C@@H]12
InChIKey: GEQKTSPOTKEYOG-MUBJNLQQSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro inhibitory activity against cloned human M2 muscarinic receptor
Measurement: Ki > 1400 nM (pChEMBL 5.854000091552734)
Descriptors: MW 331.5, ALogP 4.08, HBA 3, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3/C(=C/C[C@H]3CCC[C@H](C)N3C)[C@@H]12
InChIKey: SVFAJETUQHWCFK-BUFPSGLVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro inhibitory activity against cloned human M2 muscarinic receptor
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 345.53, ALogP 4.56, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCCc3ccc(C(F)(F)F)cc3)c(OCc3ccccc3)c2)SC1=S
InChIKey: MKASBRLRGYTANA-IWIPYMOSSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 573.61, ALogP 6.19, HBA 6, HBD 1, PSA 76.07, QED 0.23
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OCc3ccccc3)c2)SC1=S
InChIKey: OWSLGYWEPUDVAT-QRVIBDJDSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 526.04, ALogP 5.78, HBA 6, HBD 1, PSA 76.07, QED 0.28
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)c(OCc3ccc(F)cc3)c2)SC1=S
InChIKey: XGNWOQWQTFJAQN-FMCGGJTJSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 527.57, ALogP 5.41, HBA 6, HBD 1, PSA 76.07, QED 0.29
Compound (SMILES): COc1ccc(Sc2ccc(OC)cc2N2CC(C)N(CC(=O)O)CC2C)cc1
InChIKey: XUKXXBVOWRNHFL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of uptake of [3H]-glycine into cells transfected with human GlyT-1b transporter
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.54, ALogP 3.84, HBA 6, HBD 1, PSA 62.24, QED 0.74
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC
InChIKey: YXSLJKQTIDHPOT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 929.16, ALogP 8.07, HBA 12, HBD 0, PSA 126.44, QED 0.04
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1
InChIKey: GVEAYVLWDAFXET-XGHATYIMSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometric Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 207.5 nM (pChEMBL 6.679999828338623)
Descriptors: MW 572.88, ALogP 6.11, HBA 4, HBD 0, PSA 52.6, QED 0.3
Compound (SMILES): Cc1cccc(-c2cc(C3CCCNC3)c(C#N)c(N)n2)c1O
InChIKey: UZDSXSGCIUIHMG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human I-kappa-B-kinase beta (IKK beta)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 308.39, ALogP 2.68, HBA 5, HBD 3, PSA 94.96, QED 0.79
Compound (SMILES): O=C(Nc1ncnc2oc(-c3cccnc3)cc12)C1CC1
InChIKey: WMJDKJPJZVMOIF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human Glycogen synthase kinase-3 beta
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 280.29, ALogP 2.63, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): O=C(Nc1ncnc2oc(-c3ccccc3)cc12)C1CCCC1
InChIKey: NJTNOAYYSGUBCP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human Glycogen synthase kinase-3 beta
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 307.35, ALogP 4.02, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): COc1ccc(-c2oc3ncnc(N)c3c2-c2cccnc2)cc1
InChIKey: PXRQEGALPASNKW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human Glycogen synthase kinase-3 beta
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 318.34, ALogP 3.54, HBA 6, HBD 1, PSA 87.06, QED 0.62
Compound (SMILES): CCCCCC(=O)Nc1ncnc2oc(-c3ccc(OC)cc3)cc12
InChIKey: ZYZXVKYLMUKBGC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human Glycogen synthase kinase-3 beta
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 339.4, ALogP 4.42, HBA 5, HBD 1, PSA 77.25, QED 0.64
Compound (SMILES): C[C@H](Oc1cc(/C=C2\SC(=S)N(CC(=O)O)C2=O)ccc1OC[C@H](C)c1ccccc1)c1ccccc1
InChIKey: IHMOUGVGMCRSBF-OLAKLOBFSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 533.67, ALogP 6.29, HBA 6, HBD 1, PSA 76.07, QED 0.24
Compound (SMILES): Cc1nc(C#Cc2cncc(-c3ccccc3)c2)cs1
InChIKey: GACIWYLZVAYZRP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against human recombinant mGlu5 receptor was determined by [Ca2+] flux assay using glutamate as agonist
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 276.36, ALogP 3.91, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): COc1cccc(-c2cc(C3CCCNC3)c(C#N)c(N)n2)c1O
InChIKey: CERJXFLZKKJWII-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human I-kappa-B-kinase beta (IKK beta)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.38, ALogP 2.38, HBA 6, HBD 3, PSA 104.19, QED 0.8
Compound (SMILES): CCCCCOc1cccc(O)c1-c1cc(C2CCNCC2)c(C#N)c(N)n1
InChIKey: KVQBKNPAFGZLPQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human I-kappa-B-kinase beta (IKK beta)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 380.49, ALogP 3.94, HBA 6, HBD 3, PSA 104.19, QED 0.63
Compound (SMILES): COc1cccc(O)c1-c1cc(C2CCCNC2)c(C#N)c(N)n1
InChIKey: DABRFLSFDBXABL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human I-kappa-B-kinase beta (IKK beta)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 324.38, ALogP 2.38, HBA 6, HBD 3, PSA 104.19, QED 0.8
Compound (SMILES): COc1ccc(Sc2ccccc2N2C[C@H](C)N(CC(=O)O)C[C@H]2C)cc1
InChIKey: BDOUEVZZKRWFQZ-JKSUJKDBSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of uptake of [3H]-glycine into cells transfected with human GlyT-1b transporter
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 386.52, ALogP 3.83, HBA 5, HBD 1, PSA 53.01, QED 0.81
Compound (SMILES): COc1ccc(Sc2ccccc2N2C[C@H](C)N(CC(=O)O)C[C@@H]2C)cc1
InChIKey: BDOUEVZZKRWFQZ-HOTGVXAUSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of uptake of [3H]-glycine into cells transfected with human GlyT-1b transporter
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 386.52, ALogP 3.83, HBA 5, HBD 1, PSA 53.01, QED 0.81
Compound (SMILES): C[C@H](COc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1O[C@@H](c1ccccc1)C(F)(F)F)c1ccccc1
InChIKey: LHYRKNFTTKMDNQ-WQFLCVAXSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 587.64, ALogP 6.84, HBA 6, HBD 1, PSA 76.07, QED 0.21
Compound (SMILES): CCOc1cccc(O)c1-c1cc(C2CCCNC2)c(C#N)c(N)n1
InChIKey: UDUCSDVQYZUCKI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human I-kappa-B-kinase beta (IKK beta)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 338.41, ALogP 2.77, HBA 6, HBD 3, PSA 104.19, QED 0.79
Compound (SMILES): CC(C)COc1cccc(O)c1-c1cc(C2CCNCC2)c(C#N)c(N)n1
InChIKey: OGFMKWLVMNSGRN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human I-kappa-B-kinase beta (IKK beta)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 366.47, ALogP 3.41, HBA 6, HBD 3, PSA 104.19, QED 0.75
Compound (SMILES): N#Cc1c(C2CCCNC2)cc(-c2c(O)cccc2OCC2CCCCC2)nc1N
InChIKey: OMOYPZZPBXLXLP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human I-kappa-B-kinase beta (IKK beta)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 406.53, ALogP 4.33, HBA 6, HBD 3, PSA 104.19, QED 0.68
Compound (SMILES): COc1ccc(-c2cc3c(NC(=O)CC4CCCC4)ncnc3o2)cc1
InChIKey: ZXBIDCJJNNCZQL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human Glycogen synthase kinase-3 beta
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 351.41, ALogP 4.42, HBA 5, HBD 1, PSA 77.25, QED 0.74
Compound (SMILES): COc1ccc(-c2cc3c(NC(=O)C4CCCCC4)ncnc3o2)cc1
InChIKey: WVCSGKQGMRQFET-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human Glycogen synthase kinase-3 beta
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 351.41, ALogP 4.42, HBA 5, HBD 1, PSA 77.25, QED 0.75
Compound (SMILES): O=C(/C=C/c1ccccc1)Oc1ccccc1
InChIKey: NBFNGRDFKUJVIN-VAWYXSNFSA-N
Target: 17-beta-hydroxysteroid-dehydrogenase (SINGLE PROTEIN), Cochliobolus lunatus
UniProt: O93874
Assay: Inhibitory activity against 17 beta-hydroxysteroid dehydrogenase catalysed oxidation reaction
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 224.26, ALogP 3.31, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): Cc1nc(C#Cc2ccc(-c3ccccn3)nc2)cs1
InChIKey: AUQNTNHCDSPWDV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against human recombinant mGlu5 receptor was determined by [Ca2+] flux assay using glutamate as agonist
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 277.35, ALogP 3.31, HBA 4, HBD 0, PSA 38.67, QED 0.64
Compound (SMILES): Cc1nc(C#Cc2ccc(-c3cccnc3)nc2)cs1
InChIKey: PTKUANYKLGZFAX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human cloned mGluR5 receptor expressed in CHO-T-Rex cells after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 277.35, ALogP 3.31, HBA 4, HBD 0, PSA 38.67, QED 0.64
Compound (SMILES): N#Cc1c(C(N)Cc2ccc(F)cc2)cc(-c2ccccc2O)nc1N
InChIKey: AOTGRTJQZBDEQX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against recombinant human I-kappa-B-kinase beta 
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 348.38, ALogP 3.29, HBA 5, HBD 3, PSA 108.95, QED 0.67
Compound (SMILES): N#Cc1c(C(N)CCc2ccccc2)cc(-c2ccccc2O)nc1N
InChIKey: JDADGGBEZSMQPI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against recombinant human I-kappa-B-kinase beta 
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 344.42, ALogP 3.54, HBA 5, HBD 3, PSA 108.95, QED 0.66
Compound (SMILES): CC(=O)Nc1nc(-c2ccccc2O)cc(C2CCCNC2)c1C#N
InChIKey: DBRAYVOSSYTNGH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against recombinant human I-kappa-B-kinase beta
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 336.4, ALogP 2.75, HBA 5, HBD 3, PSA 98.04, QED 0.8
Compound (SMILES): COc1ccc(Sc2ccccc2N2CCN(CC(=O)O)C(C)(C)C2)cc1
InChIKey: CLIWYRVWYUJVMV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of uptake of [3H]-glycine into cells transfected with human GlyT-1b transporter
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 386.52, ALogP 3.83, HBA 5, HBD 1, PSA 53.01, QED 0.81
Compound (SMILES): COc1ccc(Sc2ccc(Cl)cc2N2CCN(CC(=O)O)C(C)C2)cc1
InChIKey: RXLKHTMQOSDEFY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of uptake of [3H]-glycine into cells transfected with human GlyT-1b transporter
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 406.94, ALogP 4.09, HBA 5, HBD 1, PSA 53.01, QED 0.78
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H]([C@@H](O)C[C@H]3CCC(C)(C)N3C)[C@@H]12
InChIKey: MSKMNIYJSITCIE-XSWYFRFISA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro inhibitory activity against cloned human M2 muscarinic receptor
Measurement: Ki > 1400 nM (pChEMBL 5.854000091552734)
Descriptors: MW 363.54, ALogP 3.61, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): N#Cc1c(C2CCCNC2)cc(-c2ccccc2)nc1N
InChIKey: CJVVWOZJTWMPEL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against recombinant human I-kappa-B-kinase beta
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 278.36, ALogP 2.67, HBA 4, HBD 2, PSA 74.73, QED 0.89
Compound (SMILES): Cc1nc(C#Cc2cccc(-c3ccccc3)c2)cs1
InChIKey: JWWDWRFQBGXCEK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against human recombinant mGlu5 receptor was determined by [Ca2+] flux assay using glutamate as agonist
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 275.38, ALogP 4.52, HBA 2, HBD 0, PSA 12.89, QED 0.6
Compound (SMILES): Cc1nc(C#Cc2ccc(-c3ccccc3)cc2)cs1
InChIKey: DGRLZFWNJWSHOX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against human recombinant mGlu5 receptor was determined by [Ca2+] flux assay using glutamate as agonist
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 275.38, ALogP 4.52, HBA 2, HBD 0, PSA 12.89, QED 0.6
Compound (SMILES): CCCOc1cccc(O)c1-c1cc(C2CCNCC2)c(C#N)c(N)n1
InChIKey: AMSPCSYNFCFPJS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human I-kappa-B-kinase beta (IKK beta)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 352.44, ALogP 3.16, HBA 6, HBD 3, PSA 104.19, QED 0.76
Compound (SMILES): O=C(Nc1ncnc2oc(-c3ccccc3)cc12)C1CC1
InChIKey: IFNFYBNUPMANII-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human Glycogen synthase kinase-3 beta
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 279.3, ALogP 3.24, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): O=C(Nc1ncnc2oc(-c3ccc(Cl)cc3)cc12)C1CC1
InChIKey: NVQMLFXNGDWRJW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human Glycogen synthase kinase-3 beta
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 313.74, ALogP 3.89, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3/C(=C/CC3CCC(C)(C)N3C)[C@@H]12
InChIKey: WUPKEZLEBLCZJB-DEYVDYLWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro inhibitory activity against cloned human M2 muscarinic receptor
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 345.53, ALogP 4.56, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): COc1ccc(-c2cc(C3CCCNC3)c(C#N)c(N)n2)c(O)c1
InChIKey: UEBVXBLWMGOWTD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human I-kappa-B-kinase beta (IKK beta)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 324.38, ALogP 2.38, HBA 6, HBD 3, PSA 104.19, QED 0.8
Compound (SMILES): COc1ccc(-c2cc3c(NC(=O)CCSC)ncnc3o2)cc1
InChIKey: UUFYPVYZDHBVAQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human Glycogen synthase kinase-3 beta
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 343.41, ALogP 3.59, HBA 6, HBD 1, PSA 77.25, QED 0.74
Compound (SMILES): COc1ccc(-c2cc3c(NC(=O)C(C)C)ncnc3o2)cc1
InChIKey: DQLCYLLVRLPWIK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human Glycogen synthase kinase-3 beta
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 311.34, ALogP 3.49, HBA 5, HBD 1, PSA 77.25, QED 0.8
Compound (SMILES): C[C@@H](COc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1O[C@H](C)c1ccccc1)c1ccccc1
InChIKey: IHMOUGVGMCRSBF-OPNBWGNESA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 533.67, ALogP 6.29, HBA 6, HBD 1, PSA 76.07, QED 0.24
Compound (SMILES): Cc1nc(C#Cc2cncc(-c3ccccn3)c2)cs1
InChIKey: XUWOPDSTCQMYBU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against human recombinant mGlu5 receptor was determined by [Ca2+] flux assay using glutamate as agonist
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 277.35, ALogP 3.31, HBA 4, HBD 0, PSA 38.67, QED 0.64
Compound (SMILES): Cc1cccc(O)c1-c1cc(C2CCCNC2)c(C#N)c(N)n1
InChIKey: LISRATAMYXXEKM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human I-kappa-B-kinase beta (IKK beta)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 308.39, ALogP 2.68, HBA 5, HBD 3, PSA 94.96, QED 0.79
Compound (SMILES): CCCCCCOc1cccc(O)c1-c1cc(C2CCNCC2)c(C#N)c(N)n1
InChIKey: IGKSIVDRVWOWDS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human I-kappa-B-kinase beta (IKK beta)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 394.52, ALogP 4.33, HBA 6, HBD 3, PSA 104.19, QED 0.58
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3C(CCC3CCC(C)(C)N3C)[C@@H]12
InChIKey: GGJSWQALDWFCMN-GVUNDXPBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro inhibitory activity against cloned human M2 muscarinic receptor
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 347.54, ALogP 4.64, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CCN1C(CCC2[C@H]3[C@H](C)OC(=O)[C@H]3C[C@H]3CCCC[C@H]23)CCC1(C)C
InChIKey: JMUXXPVTXZBUDS-JXVMQQQDSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro inhibitory activity against cloned human M2 muscarinic receptor
Measurement: Ki = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 361.57, ALogP 5.03, HBA 3, HBD 0, PSA 29.54, QED 0.66
Compound (SMILES): Cc1nc(C#Cc2cncc(-c3cccnc3)c2)cs1
InChIKey: UUYKOGNLETXYOL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against human recombinant mGlu5 receptor was determined by [Ca2+] flux assay using glutamate as agonist
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 277.35, ALogP 3.31, HBA 4, HBD 0, PSA 38.67, QED 0.64
Compound (SMILES): COc1ccc(Sc2ccccc2N2C[C@@H](C)N(CC(=O)O)C[C@H]2C)cc1
InChIKey: BDOUEVZZKRWFQZ-HZPDHXFCSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of uptake of [3H]-glycine into cells transfected with human GlyT-1b transporter
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.52, ALogP 3.83, HBA 5, HBD 1, PSA 53.01, QED 0.81
Compound (SMILES): N#Cc1ccc(OC(=O)/C=C/c2ccccc2)cc1
InChIKey: KJXUANVZMHTJEO-DHZHZOJOSA-N
Target: 17-beta-hydroxysteroid-dehydrogenase (SINGLE PROTEIN), Cochliobolus lunatus
UniProt: O93874
Assay: Inhibitory activity against 17 beta-hydroxysteroid dehydrogenase catalysed oxidation reaction
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 249.27, ALogP 3.18, HBA 3, HBD 0, PSA 50.09, QED 0.48
Compound (SMILES): N#Cc1c(C2CCCNC2)cc(-c2c(O)cccc2OCc2ccccc2)nc1N
InChIKey: SMBKYSLSHYPLDQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human I-kappa-B-kinase beta (IKK beta)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 400.48, ALogP 3.95, HBA 6, HBD 3, PSA 104.19, QED 0.6
Compound (SMILES): N#Cc1c(C2CCNCC2)cc(-c2ccccc2O)nc1N
InChIKey: MTGPCCDPOBAGGW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human I-kappa-B-kinase beta (IKK beta)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 294.36, ALogP 2.38, HBA 5, HBD 3, PSA 94.96, QED 0.79
Compound (SMILES): COc1ccc(Sc2ccccc2N2CCN(CC(=O)O)CC2C)cc1
InChIKey: PGAKBYJCYULAFF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of uptake of [3H]-glycine into cells transfected with human GlyT-1b transporter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.49, ALogP 3.44, HBA 5, HBD 1, PSA 53.01, QED 0.84
Compound (SMILES): COc1ccc(-c2cc3c(NC(=O)N4CCOCC4)ncnc3o2)cc1
InChIKey: RZKOMLMHARZINQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human Glycogen synthase kinase-3 beta
Measurement: IC50 > 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 354.37, ALogP 2.76, HBA 6, HBD 1, PSA 89.72, QED 0.78
Compound (SMILES): Cc1nc(C#Cc2ccc(-c3ccncc3)nc2)cs1
InChIKey: YGFYDAOIGCRBFD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against human recombinant mGlu5 receptor was determined by [Ca2+] flux assay using glutamate as agonist
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 277.35, ALogP 3.31, HBA 4, HBD 0, PSA 38.67, QED 0.64
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C=C3CCCC[C@@H]3/C(=C/CC3CCC(C)(C)N3C)[C@@H]12
InChIKey: BFWLLXLCNDBKTL-BXJHODBTSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro inhibitory activity against cloned human M2 muscarinic receptor
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 343.51, ALogP 4.48, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): N#Cc1c(N)nc(-c2ccccc2O)c(F)c1C1CCCNC1
InChIKey: XYNCCQCQBYXZIL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against recombinant human I-kappa-B-kinase beta
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 312.35, ALogP 2.51, HBA 5, HBD 3, PSA 94.96, QED 0.79
Compound (SMILES): COc1ccc(-c2cc3c(NC(=O)N4CCCC4)ncnc3o2)cc1
InChIKey: JLAIATWJFHZYCZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human Glycogen synthase kinase-3 beta
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 338.37, ALogP 3.53, HBA 5, HBD 1, PSA 80.49, QED 0.79
Compound (SMILES): COc1ccc(Sc2ccc(C)cc2N2CCN(CC(=O)O)C(C)C2)cc1
InChIKey: UJZNDEGDKYJYIS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of uptake of [3H]-glycine into cells transfected with human GlyT-1b transporter
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 386.52, ALogP 3.75, HBA 5, HBD 1, PSA 53.01, QED 0.82
Compound (SMILES): COc1ccc(Sc2ccc(OC)cc2N2CCN(CC(=O)O)C(C)C2)cc1
InChIKey: VEDBLERIIURRAF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of uptake of [3H]-glycine into cells transfected with human GlyT-1b transporter
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 402.52, ALogP 3.45, HBA 6, HBD 1, PSA 62.24, QED 0.76
Compound (SMILES): CCN1C(C/C=C2\[C@H]3[C@H](C)OC(=O)[C@H]3C=C3CCCC[C@@H]32)CCC1(C)C
InChIKey: JBKSSZSHKBVHIR-LHJMAQDZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro inhibitory activity against cloned human M2 muscarinic receptor
Measurement: Ki > 1400 nM (pChEMBL 5.854000091552734)
Descriptors: MW 357.54, ALogP 4.87, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): N#Cc1c(C(N)Cc2ccccc2)cc(-c2ccccc2O)nc1N
InChIKey: FXHAOHCSGZLTCZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human I-kappa-B-kinase beta (IKK beta)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 330.39, ALogP 3.15, HBA 5, HBD 3, PSA 108.95, QED 0.68
Compound (SMILES): N#Cc1c(C2CCCNC2)cc(-c2ccccc2O)nc1N
InChIKey: CDNQNPSWFHDZDZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2 using 5-FAM-GRHDSGLDSMK-NH2 as substrate by TR-FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 294.36, ALogP 2.38, HBA 5, HBD 3, PSA 94.96, QED 0.79
Compound (SMILES): Cc1ccc(-c2cc3c(NC(=O)C4CC4)ncnc3o2)cc1
InChIKey: NITFTDTXTHHURN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human Glycogen synthase kinase-3 beta
Measurement: IC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 293.33, ALogP 3.55, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): O=C(Nc1ncnc2oc(-c3ccc(F)cc3)cc12)C1CC1
InChIKey: LZMLKLSKVZPPFJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human Glycogen synthase kinase-3 beta
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 297.29, ALogP 3.38, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): COc1ccc(Sc2ccccc2N2CC(C)N(CC(=O)O)CC2C)cc1
InChIKey: BDOUEVZZKRWFQZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of uptake of [3H]-glycine into cells transfected with human GlyT-1b transporter
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 386.52, ALogP 3.83, HBA 5, HBD 1, PSA 53.01, QED 0.81
Compound (SMILES): COc1ccc(Sc2ccccc2N2C[C@@H](C)N(CC(=O)O)C[C@@H]2C)cc1
InChIKey: BDOUEVZZKRWFQZ-CVEARBPZSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of uptake of [3H]-glycine into cells transfected with human GlyT-1b transporter
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 386.52, ALogP 3.83, HBA 5, HBD 1, PSA 53.01, QED 0.81