lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NS(=O)(=O)c2cc(-n3cc(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)ccc21
InChIKey: CUFOYUJLNJPOJR-RSQMQNDGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 442.41, ALogP -2.98, HBA 12, HBD 5, PSA 193.33, QED 0.32
Compound (SMILES): CCOc1ccccc1N1CCN(CCCN2C(=O)N(C)C(=O)C2(c2ccccc2)c2ccccc2)CC1
InChIKey: UDSGXHVBGNZXRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 4139 nM (pChEMBL 5.380000114440918)
Descriptors: MW 512.65, ALogP 4.44, HBA 5, HBD 0, PSA 56.33, QED 0.4
Compound (SMILES): CN1C(=O)N(CCCCCN2CCN(c3ccccc3)CC2)C(c2ccccc2)(c2ccccc2)C1=O.Cl
InChIKey: QOUMVERMRHELNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 3071 nM (pChEMBL 5.510000228881836)
Descriptors: MW 496.66, ALogP 4.82, HBA 4, HBD 0, PSA 47.1, QED 0.31
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(OC(=O)CCCN3CCOCC3)cc(C(C)(C)CCCCC#N)cc1OC2(C)C.Cl
InChIKey: JNAWRSLZEOWZEI-JUJAXGASSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor transfected in CHO cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 522.73, ALogP 6.68, HBA 6, HBD 0, PSA 71.79, QED 0.15
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(OO)C[C@@H]21
InChIKey: LXRIDGGQEVFZOE-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to rat CB1 receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 388.55, ALogP 6.68, HBA 4, HBD 2, PSA 58.92, QED 0.31
Compound (SMILES): CCCCCc1ccc2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: MRLLOLSGDYQJHB-RBUKOAKNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to rat CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 298.47, ALogP 6.03, HBA 1, HBD 0, PSA 9.23, QED 0.49
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccccc3)CC[C@@H]12
InChIKey: KIOLUKGHLOUGFU-SFTDATJTSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125]DOI from human recombinant full length 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 375.52, ALogP 3.78, HBA 4, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccncc3)CC[C@@H]12
InChIKey: GCOQAARUFVDXHC-PMACEKPBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125]DOI from human recombinant full length 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 376.5, ALogP 3.17, HBA 5, HBD 0, PSA 39.68, QED 0.75
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)N3CCC(F)(F)CC3)CC[C@@H]12
InChIKey: YNYJUMPPJZXNLG-OALUTQOASA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125]DOI from human recombinant full length 5HT2C receptor expressed in HEK293E cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 418.53, ALogP 3.15, HBA 4, HBD 0, PSA 30.03, QED 0.75
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCOc3ccc(F)cc3)CC[C@@H]12
InChIKey: HQQJXCPFCHRCKP-SFTDATJTSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125]DOI from human recombinant full length 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 381.5, ALogP 3.72, HBA 4, HBD 0, PSA 18.95, QED 0.73
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCNC(=O)c3ccc(F)cc3)CC[C@@H]12
InChIKey: LYOXRYZFGVMNBM-PMACEKPBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125]DOI from human recombinant full length 5HT2C receptor expressed in HEK293E cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 394.49, ALogP 2.68, HBA 4, HBD 1, PSA 38.82, QED 0.87
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCc3noc4ccccc34)CC[C@@H]12
InChIKey: FINYFOYZAZLCFE-FPOVZHCZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125]DOI from human recombinant full length 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 388.51, ALogP 3.89, HBA 5, HBD 0, PSA 35.75, QED 0.68
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCc3noc4cc(F)ccc34)CC[C@@H]12
InChIKey: ZJYUQATUAGWNGI-FPOVZHCZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125]DOI from human recombinant full length 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 406.51, ALogP 4.03, HBA 5, HBD 0, PSA 35.75, QED 0.65
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCc3n[nH]c4cc(F)ccc34)CC[C@@H]12
InChIKey: RSNYLBGZLKEOAP-UGKGYDQZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-N-methylspiperone from rat recombinant dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 405.52, ALogP 3.76, HBA 4, HBD 1, PSA 38.4, QED 0.72
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CC3CC(c4ccc(F)cc4)=NO3)CC[C@@H]12
InChIKey: PBQSDWFDAXRGLF-KAOUJKNGSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125]DOI from human recombinant full length 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 406.51, ALogP 3.45, HBA 5, HBD 0, PSA 31.31, QED 0.78
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCc3cc4c(cc3Cl)NC(=O)C4)CC[C@@H]12
InChIKey: OTDPJMWYRGSJQU-RXVVDRJESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125]DOI from human recombinant full length 5HT2C receptor expressed in HEK293E cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 422.96, ALogP 3.51, HBA 4, HBD 1, PSA 38.82, QED 0.82
Compound (SMILES): Cc1ccn2c(=O)c(CCN3CC[C@H]4[C@@H](C3)c3cccc5c3N4CCN5C)c(C)nc2c1
InChIKey: MDKGKTITVZUGQM-VXKWHMMOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-N-methylspiperone from rat recombinant dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 429.57, ALogP 2.98, HBA 6, HBD 0, PSA 44.09, QED 0.64
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCCN3C(=O)[C@H]4CCCC[C@H]4C3=O)CC[C@@H]12
InChIKey: SAVMLHSMVPTFGK-LRSLUSHPSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125]DOI from human recombinant full length 5HT2C receptor expressed in HEK293E cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 436.6, ALogP 3.07, HBA 5, HBD 0, PSA 47.1, QED 0.52
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCN3C(=O)[C@H]4CCCC[C@H]4C3=O)CC[C@@H]12
InChIKey: VDIYIRDGLOQARY-WOZUAGRISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-N-methylspiperone from rat recombinant dopamine D2 short receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 422.57, ALogP 2.68, HBA 5, HBD 0, PSA 47.1, QED 0.7
Compound (SMILES): CN1CCN2c3c(cccc31)[C@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@H]12
InChIKey: HOIIHACBCFLJET-NHCUHLMSSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125]DOI from human recombinant full length 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 393.51, ALogP 3.92, HBA 4, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): CN1CCN2c3c(cccc31)[C@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12
InChIKey: HOIIHACBCFLJET-RTWAWAEBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125]DOI from human recombinant full length 5HT2C receptor expressed in HEK293E cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 393.51, ALogP 3.92, HBA 4, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@H]12
InChIKey: HOIIHACBCFLJET-LEWJYISDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125]DOI from human recombinant full length 5HT2C receptor expressed in HEK293E cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 393.51, ALogP 3.92, HBA 4, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): O=C(CCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CCN3)c1ccc(F)cc1
InChIKey: WPJSNLWFVMFFSG-TZIWHRDSSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125]DOI from human recombinant full length 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 379.48, ALogP 3.89, HBA 4, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CCN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12
InChIKey: ZVZSSCYKMISSIN-UNMCSNQZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125]DOI from human recombinant full length 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 407.53, ALogP 4.31, HBA 4, HBD 0, PSA 26.79, QED 0.69
Compound (SMILES): CN1CCN2c3c(cccc31)[C@H]1CCN(CCCC(=O)c3ccc(F)cc3)CC[C@H]12
InChIKey: ZVZSSCYKMISSIN-IFMALSPDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125]DOI from human recombinant full length 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 407.53, ALogP 4.31, HBA 4, HBD 0, PSA 26.79, QED 0.69
Compound (SMILES): CC1CN(C)c2cccc3c2N1[C@H]1CCN(CCCC(=O)c2ccc(F)cc2)C[C@@H]31
InChIKey: QWOQSWADTUZGSG-VNQANMTISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125]DOI from human recombinant full length 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 407.53, ALogP 4.31, HBA 4, HBD 0, PSA 26.79, QED 0.69
Compound (SMILES): CN1CC(C)(C)N2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12
InChIKey: BXWGGUPCFAJWLY-VXKWHMMOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125]DOI from human recombinant full length 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 421.56, ALogP 4.7, HBA 4, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCC3)c1ccc(F)cc1
InChIKey: CSRUCKYTDYTZMI-VXKWHMMOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125]DOI from human recombinant full length 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 378.49, ALogP 4.41, HBA 3, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): O=C(CCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CCC3)c1ccc(F)cc1
InChIKey: CSRUCKYTDYTZMI-FGZHOGPDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125]DOI from human recombinant full length 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 378.49, ALogP 4.41, HBA 3, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CC3)c1ccc(F)cc1
InChIKey: VFYQZTSTHAKQER-SFTDATJTSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125]DOI from human recombinant full length 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 364.46, ALogP 4.02, HBA 3, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCC3)c1ccc(F)cc1
InChIKey: NWMJTPPMTXBOMG-GOTSBHOMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125]DOI from human recombinant full length 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 392.52, ALogP 4.8, HBA 3, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCS3)c1ccc(F)cc1
InChIKey: FMLFWOCCEJXPCC-PMACEKPBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125]DOI from human recombinant full length 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 396.53, ALogP 4.57, HBA 4, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCO3)c1ccc(F)cc1
InChIKey: DLXKEWOEEPMPHX-PMACEKPBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125]DOI from human recombinant full length 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 380.46, ALogP 3.86, HBA 4, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): O=C(CCCN1CC[C@H]2c3cccc4c3N(CCO4)[C@H]2CC1)c1ccc(F)cc1
InChIKey: XCUDOUJECKZVAJ-FPOVZHCZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125]DOI from human recombinant full length 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 394.49, ALogP 4.25, HBA 4, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(C)CCNC(=O)Cn1cc(Br)c2ncccc2c1=O
InChIKey: JLISQSJZEJOQPX-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-like activity of human 20S proteasome beta 1 subunit assessed as Cbz-Leu-Leu-Glu-AMC substrate hydrolysis after 10 mins by fluorometric analysis
Measurement: Ki = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 352.23, ALogP 2.32, HBA 4, HBD 1, PSA 63.99, QED 0.9
Compound (SMILES): O=C(Cn1ccc(Nc2ccccc2)cc1=O)Nc1ccccc1C(=O)c1ccccc1
InChIKey: BDQFWSFAEGBMON-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition of bovine pancreatic alpha-chymotrypsin activity assessed as Suc-Leu-Leu-Val-Tyr-AMC substrate hydrolysis after 10 mins
Measurement: Ki = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 423.47, ALogP 4.46, HBA 5, HBD 2, PSA 80.2, QED 0.43
Compound (SMILES): COc1ccccc1/C=C/C=C/C(=O)c1cc(OC)c(O)c(OC)c1
InChIKey: PDOLGDIFTPJYCU-GZFKCFCKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 340.38, ALogP 3.87, HBA 5, HBD 1, PSA 64.99, QED 0.47
Compound (SMILES): COc1cc(C(=O)/C=C/c2ccccc2SC)cc(OC)c1OC
InChIKey: FJEPVWRSTPJHGA-MDZDMXLPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 344.43, ALogP 4.33, HBA 5, HBD 0, PSA 44.76, QED 0.42
Compound (SMILES): COc1cc(C(=O)/C=C/C=C/c2ccccc2SC)cc(OC)c1OC
InChIKey: NXHTZUNYDKSVAF-TWHYHQCRSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 370.47, ALogP 4.89, HBA 5, HBD 0, PSA 44.76, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/C=C/c1ccc(N(C)C)cc1)C2
InChIKey: JFBGCZWCKLYHEB-OWRQJNCQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 349.43, ALogP 4.15, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\c1ccc3ccccc3c1)C2=O
InChIKey: LKPWFNAURUXANK-CPNJWEJPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 314.38, ALogP 5.06, HBA 2, HBD 0, PSA 26.3, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/C=C/c1cc(OC)c(OC)c(OC)c1)CC2
InChIKey: DKITYKCTFCKRPH-QICXOPSUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 410.47, ALogP 4.5, HBA 6, HBD 0, PSA 63.22, QED 0.63
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\C=C\c1cc(OC)c(OC)c(OC)c1)C2=O
InChIKey: YHDGYMHUEVQMBD-OWRQJNCQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 380.44, ALogP 4.49, HBA 5, HBD 0, PSA 53.99, QED 0.69
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/C=C/c1cc(OC)c(OC)c(OC)c1)C2
InChIKey: WPQGJVJQDBUWSD-OWRQJNCQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 366.41, ALogP 4.1, HBA 5, HBD 0, PSA 53.99, QED 0.72
Compound (SMILES): COc1cc(/C=C/C=C2\Cc3ccc(OC)c(OC)c3C2=O)cc(OC)c1OC
InChIKey: ARBYXYDVSVWCQD-QICXOPSUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 396.44, ALogP 4.11, HBA 6, HBD 0, PSA 63.22, QED 0.66
Compound (SMILES): COc1cc(/C=C/C=C2\Cc3ccc(OC)c(OC)c3C2=O)ccc1O
InChIKey: YJOUZPVOEJJPEN-VCXFDYNHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 352.39, ALogP 3.8, HBA 5, HBD 1, PSA 64.99, QED 0.83
Compound (SMILES): COc1ccc2c(c1)C/C(=C\C=C\c1ccccc1OC)C2=O
InChIKey: IKVGNOHVTJJKPX-TWPHAGSYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 306.36, ALogP 4.08, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cccc(/C=C/C(=O)c3ccc(OC)c(OC)c3)c2)cc1OC
InChIKey: PENJNWUNTMPZMH-QHKWOANTSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 458.51, ALogP 5.51, HBA 6, HBD 0, PSA 71.06, QED 0.29
Compound (SMILES): COc1cc(C(=O)/C=C/c2cccc(/C=C/C(=O)c3cc(OC)c(OC)c(OC)c3)c2)cc(OC)c1OC
InChIKey: ZYCFOAUYRLKUOP-DCIPZJNNSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 518.56, ALogP 5.53, HBA 8, HBD 0, PSA 89.52, QED 0.23
Compound (SMILES): COc1cc(/C=C/C(=O)c2cccc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)c2)cc(OC)c1OC
InChIKey: KPXHIHRSEPTTMN-DCIPZJNNSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 518.56, ALogP 5.53, HBA 8, HBD 0, PSA 89.52, QED 0.23
Compound (SMILES): COc1cc(/C=C/C=C/C(=O)c2cccc(C(=O)/C=C/C=C/c3cc(OC)c(OC)c(OC)c3)c2)cc(OC)c1OC
InChIKey: FVLSZVAZLRLHIP-XUPLYHMQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 570.64, ALogP 6.64, HBA 8, HBD 0, PSA 89.52, QED 0.12
Compound (SMILES): COC(=O)C1=C(O)/C(=C/C=C/c2ccccc2OC)CCC1
InChIKey: AJUXEUPZWUBXHN-KBEUXKDCSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry
Measurement: IC50 = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 300.35, ALogP 3.8, HBA 4, HBD 1, PSA 55.76, QED 0.86
Compound (SMILES): CCCCN1CCN(Cc2ccccc2)[C@@H](CCO)C1
InChIKey: QNZAFMKHNIINFB-KRWDZBQOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in human RPMI8226 cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 276.42, ALogP 2.36, HBA 3, HBD 1, PSA 26.71, QED 0.83
Compound (SMILES): CC(C)CCN1CCN(Cc2ccccc2)[C@@H](CCO)C1
InChIKey: ZWCXXCNREDTRPZ-SFHVURJKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in human RPMI8226 cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 290.45, ALogP 2.6, HBA 3, HBD 1, PSA 26.71, QED 0.84
Compound (SMILES): OCC[C@H]1CN(CCc2ccccc2)CCN1Cc1ccccc1
InChIKey: GEJBXWPZUGXVHT-NRFANRHFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in human RPMI8226 cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 324.47, ALogP 2.8, HBA 3, HBD 1, PSA 26.71, QED 0.85
Compound (SMILES): OCC[C@H]1CN(CC2CCCCC2)CCN1Cc1ccccc1
InChIKey: ZLMIRDVHICHCSB-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in human RPMI8226 cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 316.49, ALogP 3.14, HBA 3, HBD 1, PSA 26.71, QED 0.87
Compound (SMILES): OCC[C@@H]1CN(CC2CCCCC2)CCN1Cc1ccccc1
InChIKey: ZLMIRDVHICHCSB-HXUWFJFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in human RPMI8226 cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 316.49, ALogP 3.14, HBA 3, HBD 1, PSA 26.71, QED 0.87
Compound (SMILES): OCC[C@H]1CN(CC2CCCCC2)CCN1Cc1cccc2ccccc12
InChIKey: TZAWKCIVGVDWDQ-QHCPKHFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in human RPMI8226 cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 366.55, ALogP 4.29, HBA 3, HBD 1, PSA 26.71, QED 0.83
Compound (SMILES): OCC[C@@H]1CN(CC2CCCCC2)CCN1Cc1cccc2ccccc12
InChIKey: TZAWKCIVGVDWDQ-HSZRJFAPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in human RPMI8226 cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 366.55, ALogP 4.29, HBA 3, HBD 1, PSA 26.71, QED 0.83
Compound (SMILES): OCC[C@H]1CN(CC2CCCCC2)CCN1Cc1ccc2ccccc2c1
InChIKey: PMDDJJIHWAUWIM-DEOSSOPVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in human RPMI8226 cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 366.55, ALogP 4.29, HBA 3, HBD 1, PSA 26.71, QED 0.83
Compound (SMILES): COc1ccc2cc(CN3CCN(CC4CCCCC4)C[C@@H]3CCO)ccc2c1
InChIKey: BWAGGKXKIPXTBJ-DEOSSOPVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in human RPMI8226 cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 396.58, ALogP 4.3, HBA 4, HBD 1, PSA 35.94, QED 0.76
Compound (SMILES): CCCCN1CCN(Cc2ccc(-c3ccccc3)cc2)[C@@H](CCO)C1
InChIKey: ZKZLXHOTVZCCSW-QHCPKHFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 352.52, ALogP 4.02, HBA 3, HBD 1, PSA 26.71, QED 0.78
Compound (SMILES): CCCCN1CCN(Cc2ccc(OC)cc2)[C@@H](CCO)C1
InChIKey: MMMBNCMLKRVAQA-KRWDZBQOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 306.45, ALogP 2.36, HBA 4, HBD 1, PSA 35.94, QED 0.8
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](CO)NC(=O)c1ccnc2ccccc12
InChIKey: PSQZNYNIMSKARP-BLLLJJGKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 338.37, ALogP 0.84, HBA 5, HBD 2, PSA 106.32, QED 0.86
Compound (SMILES): C[C@@H](NC(=O)c1ccnc2ccccc12)C(=O)N1CCC[C@H]1C#N
InChIKey: CJZDFIOVUXAMNO-OLZOCXBDSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 322.37, ALogP 1.87, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): C[C@H](NC(=O)c1ccnc2ccccc12)C(=O)N1CCC[C@H]1C#N
InChIKey: CJZDFIOVUXAMNO-STQMWFEESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.37, ALogP 1.87, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)C1(NC(=O)c2ccnc3ccccc23)CC1
InChIKey: QMSPXZINNSNSNF-ZDUSSCGKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.38, ALogP 2.01, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): CN(CC(=O)N1CCC[C@H]1C#N)C(=O)c1ccnc2ccccc12
InChIKey: NLIXCGBSWRSMCZ-ZDUSSCGKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 322.37, ALogP 1.82, HBA 4, HBD 0, PSA 77.3, QED 0.86
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CN(C(=O)c1ccnc2ccccc12)C1CC1
InChIKey: SZHQMQDOBHYIJA-HNNXBMFYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.41, ALogP 2.35, HBA 4, HBD 0, PSA 77.3, QED 0.85
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CN(Cc1ccc(Cl)cc1)C(=O)c1ccnc2ccccc12
InChIKey: ZVTXKOFGZCKPFO-IBGZPJMESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 432.91, ALogP 4.05, HBA 4, HBD 0, PSA 77.3, QED 0.61
Compound (SMILES): COCCN(CC(=O)N1CCC[C@H]1C#N)C(=O)c1ccnc2ccccc12
InChIKey: QIQBJVQENOLCBL-HNNXBMFYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.42, ALogP 1.84, HBA 5, HBD 0, PSA 86.53, QED 0.78
Compound (SMILES): CC(C)CCN(CC(=O)N1CCC[C@H]1C#N)C(=O)c1ccnc2ccccc12
InChIKey: WLKJRDDXFQEKNZ-KRWDZBQOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.48, ALogP 3.24, HBA 4, HBD 0, PSA 77.3, QED 0.77
Compound (SMILES): COCCN(CC(=O)N1CCC[C@H]1C#N)Cc1ccnc2ccccc12
InChIKey: KPKFBZFHTVBXOB-KRWDZBQOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 352.44, ALogP 2.2, HBA 5, HBD 0, PSA 69.46, QED 0.76
Compound (SMILES): CN(CC(=O)N1CCC[C@H]1C#N)Cc1ccnc2ccccc12
InChIKey: HORGXJBYAFYHNY-HNNXBMFYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.39, ALogP 2.18, HBA 4, HBD 0, PSA 60.23, QED 0.87
Compound (SMILES): CN(CC(=O)N1CCC[C@H]1C#N)CC(=O)N1CCC[C@H]1C#N
InChIKey: VHQNGIYGVDQVQD-STQMWFEESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 303.37, ALogP -0.05, HBA 5, HBD 0, PSA 91.44, QED 0.73
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)Cn1cc(-c2ccccc2)nn1
InChIKey: CXRDIYCIXJOTBY-ZDUSSCGKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.32, ALogP 1.46, HBA 5, HBD 0, PSA 74.81, QED 0.85
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)Cn1cc(-c2ccc(F)cc2)nn1
InChIKey: QYEKQOYAYJWVDT-ZDUSSCGKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.31, ALogP 1.6, HBA 5, HBD 0, PSA 74.81, QED 0.86
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)Cn1cc(CCC(=O)N2Cc3ccccc3C2)nn1
InChIKey: KXWJQHHCYYJBCT-SFHVURJKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.44, ALogP 1.27, HBA 6, HBD 0, PSA 95.12, QED 0.78
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)Cn1cc(-c2cccc3ccccc23)nn1
InChIKey: JEQIFYGURRYDHI-HNNXBMFYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 331.38, ALogP 2.61, HBA 5, HBD 0, PSA 74.81, QED 0.74
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccncc1
InChIKey: QNDFOEYFDNZPFT-NSHDSACASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 258.28, ALogP 0.33, HBA 4, HBD 1, PSA 86.09, QED 0.85
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc(Cl)c1
InChIKey: XWOCACGCHOXVHP-JTQLQIEISA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 292.73, ALogP 0.98, HBA 4, HBD 1, PSA 86.09, QED 0.84
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc(Br)c1
InChIKey: OBPHWPOFNKZVTB-JTQLQIEISA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 337.18, ALogP 1.09, HBA 4, HBD 1, PSA 86.09, QED 0.84
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc(N)c1
InChIKey: LJJSDBXIIMKYCD-JTQLQIEISA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 273.3, ALogP -0.09, HBA 5, HBD 2, PSA 112.11, QED 0.8
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc(-c2ccccc2)c1
InChIKey: XLDGEWVOCOXLNE-INIZCTEOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.38, ALogP 1.99, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCC(=O)N3CCC[C@H]3C#N)ccn2)cc1OC
InChIKey: PEIGQCUUABOKIO-INIZCTEOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 394.43, ALogP 2.01, HBA 6, HBD 1, PSA 104.55, QED 0.8
Compound (SMILES): N#Cc1ccc(-c2cc(C(=O)NCC(=O)N3CCC[C@H]3C#N)ccn2)cc1
InChIKey: NPTPMAMSSQKOKH-KRWDZBQOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 359.39, ALogP 1.86, HBA 5, HBD 1, PSA 109.88, QED 0.9
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)Cc1ccncc1
InChIKey: QWDLZJWJBMCYCH-LBPRGKRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 272.31, ALogP 0.25, HBA 4, HBD 1, PSA 86.09, QED 0.85
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)C1CCNCC1
InChIKey: AAKIUXAGDURVCO-NSHDSACASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 264.33, ALogP -0.38, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnnc1
InChIKey: UZLOJGKSOYCGNC-JTQLQIEISA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 259.27, ALogP -0.28, HBA 5, HBD 1, PSA 98.98, QED 0.8
Compound (SMILES): Cn1cncc1C(=O)NCC(=O)N1CCC[C@H]1C#N
InChIKey: ZLOHMZQDNJLLNP-VIFPVBQESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 261.28, ALogP -0.34, HBA 5, HBD 1, PSA 91.02, QED 0.81
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cnn[nH]1
InChIKey: AUGPBTYKMNUDPD-ZETCQYMHSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.25, ALogP -0.95, HBA 5, HBD 2, PSA 114.77, QED 0.72
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1nc[nH]n1
InChIKey: LTHNMKNDEOGPBM-ZETCQYMHSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.25, ALogP -0.95, HBA 5, HBD 2, PSA 114.77, QED 0.72
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)Cc1c[nH]cn1
InChIKey: SXYMSDCEMARUFK-JTQLQIEISA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 261.28, ALogP -0.42, HBA 4, HBD 2, PSA 101.88, QED 0.77
Compound (SMILES): Cc1ncsc1C(=O)NCC(=O)N1CCC[C@H]1C#N
InChIKey: PCAKJIOLXFXXJM-VIFPVBQESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 278.34, ALogP 0.7, HBA 5, HBD 1, PSA 86.09, QED 0.88
Compound (SMILES): Cc1ncoc1C(=O)NCC(=O)N1CCC[C@H]1C#N
InChIKey: UPQFPOMWLDEBGI-VIFPVBQESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 262.27, ALogP 0.23, HBA 5, HBD 1, PSA 99.23, QED 0.84
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(N)cc1
InChIKey: IQIRBDLGQIDXDG-LBPRGKRZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 272.31, ALogP 0.51, HBA 4, HBD 2, PSA 99.22, QED 0.78
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(NC(=O)C(F)(F)F)cc1
InChIKey: ZCTZDRRIVCTEJP-LBPRGKRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 368.32, ALogP 1.43, HBA 4, HBD 2, PSA 102.3, QED 0.84
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2[nH]ccc12
InChIKey: VLLQATRRTWXIFV-JTQLQIEISA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 297.32, ALogP 0.81, HBA 4, HBD 2, PSA 101.88, QED 0.87
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2[nH]c(-c3ccc(F)cc3)nc12
InChIKey: AIGXGABJOMVELA-AWEZNQCLSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.39, ALogP 2.01, HBA 5, HBD 2, PSA 114.77, QED 0.7
Compound (SMILES): COc1ccc(-c2nc3c(C(=O)NCC(=O)N4CCC[C@H]4C#N)ccnc3[nH]2)cc1
InChIKey: KNEATCQGGFDGRB-AWEZNQCLSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.43, ALogP 1.88, HBA 6, HBD 2, PSA 124, QED 0.67
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ncnn12
InChIKey: JYTXLAIYDQBXKG-VIFPVBQESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 299.29, ALogP -0.63, HBA 7, HBD 1, PSA 116.28, QED 0.81
Compound (SMILES): Cc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)C(=O)NC2=O)cc1
InChIKey: DRONBOFUARZCGK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as decrease in PGH2 production using arachidonic acid as substrate treated with enzyme for 10 mins prior to substrate challenge for 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.38, ALogP 1.21, HBA 4, HBD 2, PSA 106.33, QED 0.82
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)C(=O)NC2=O)cc1
InChIKey: FVSBJBDWRXNZCI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as decrease in PGH2 production using arachidonic acid as substrate treated with enzyme for 10 mins prior to substrate challenge for 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.38, ALogP 0.91, HBA 5, HBD 2, PSA 115.56, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)cc3)C(=O)NC2=O)cc1
InChIKey: JRSDDATYOWGQMB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as decrease in PGH2 production using arachidonic acid as substrate treated with enzyme for 10 mins prior to substrate challenge for 2 mins by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.79, ALogP 1.55, HBA 4, HBD 2, PSA 106.33, QED 0.81
Compound (SMILES): CN1C(=O)C(c2ccccc2)=C(c2ccc(S(N)(=O)=O)cc2)C1=O
InChIKey: JZPVHSMJZGYEJL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as decrease in PGH2 production using arachidonic acid as substrate treated with enzyme for 10 mins prior to substrate challenge for 2 mins by enzyme immunoassay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 342.38, ALogP 1.24, HBA 4, HBD 1, PSA 97.54, QED 0.85
Compound (SMILES): Cc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)C(=O)N(C)C2=O)cc1
InChIKey: OXAALOVFPGKLRN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as decrease in PGH2 production using arachidonic acid as substrate treated with enzyme for 10 mins prior to substrate challenge for 2 mins by enzyme immunoassay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.4, ALogP 1.55, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)C(=O)N(C)C2=O)cc1
InChIKey: JGFKRLHJJAGXAW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as decrease in PGH2 production using arachidonic acid as substrate treated with enzyme for 10 mins prior to substrate challenge for 2 mins by enzyme immunoassay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.4, ALogP 1.25, HBA 5, HBD 1, PSA 106.77, QED 0.81
Compound (SMILES): CN1C(=O)C(c2ccc(Cl)cc2)=C(c2ccc(S(N)(=O)=O)cc2)C1=O
InChIKey: WKSXNSMQLGMRAB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as decrease in PGH2 production using arachidonic acid as substrate treated with enzyme for 10 mins prior to substrate challenge for 2 mins by enzyme immunoassay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.82, ALogP 1.9, HBA 4, HBD 1, PSA 97.54, QED 0.83
Compound (SMILES): O=C(NCc1ccco1)n1sc2ccccc2c1=O
InChIKey: IRBBDJYBNHNLKO-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase-7 using Ac-DEVD-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 418.7 nM (pChEMBL 6.380000114440918)
Descriptors: MW 274.3, ALogP 2.41, HBA 5, HBD 1, PSA 64.24, QED 0.78