lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2oc(=O)c(-c3ccc(CN(C)Cc4ccccc4)cc3)cc2c1
InChIKey: LCBAVKSTBQRTAA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 385.46, ALogP 5.1, HBA 4, HBD 0, PSA 42.68, QED 0.43
Compound (SMILES): COc1cc2cc(-c3ccc(CN(C)Cc4ccccc4[N+](=O)[O-])cc3)c(=O)oc2cc1OC
InChIKey: YNJVJLWDZRPHHU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 987 nM (pChEMBL 6.010000228881836)
Descriptors: MW 460.49, ALogP 5.02, HBA 7, HBD 0, PSA 95.05, QED 0.21
Compound (SMILES): COc1cc2cc(-c3ccc(CN(C)Cc4cccc([N+](=O)[O-])c4)cc3)c(=O)oc2cc1OC
InChIKey: QKFXUJGKQVMLDB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 460.49, ALogP 5.02, HBA 7, HBD 0, PSA 95.05, QED 0.21
Compound (SMILES): Fc1ccccc1CSc1nnc(Nc2ccccc2-c2ccccc2)[nH]1
InChIKey: STRIDWPNAFHBQX-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 376.46, ALogP 5.65, HBA 4, HBD 2, PSA 53.6, QED 0.43
Compound (SMILES): COc1cc2cc(-c3ccc(CN(C)Cc4ccc([N+](=O)[O-])cc4)cc3)c(=O)oc2cc1OC
InChIKey: LVQGJNIUNMKESA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 460.49, ALogP 5.02, HBA 7, HBD 0, PSA 95.05, QED 0.21
Compound (SMILES): COc1cc2cc(-c3ccc(CN(C)Cc4ccccc4C)cc3)c(=O)oc2cc1OC
InChIKey: XZUBXCWVPOEDDO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 429.52, ALogP 5.42, HBA 5, HBD 0, PSA 51.91, QED 0.37
Compound (SMILES): COc1cc2cc(-c3ccc(CN(C)Cc4cccc(C)c4)cc3)c(=O)oc2cc1OC
InChIKey: BIGKNZBLJTVJKF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 429.52, ALogP 5.42, HBA 5, HBD 0, PSA 51.91, QED 0.37
Compound (SMILES): Fc1ccc(CSc2nnc(Nc3ccccc3-c3ccccc3)[nH]2)cc1F
InChIKey: WQOJCALSHDTKCT-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 394.45, ALogP 5.79, HBA 4, HBD 2, PSA 53.6, QED 0.41
Compound (SMILES): COc1cc2cc(-c3ccc(CN(C)Cc4ccc(C)cc4)cc3)c(=O)oc2cc1OC
InChIKey: RNNHOLLWKOWGSG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 429.52, ALogP 5.42, HBA 5, HBD 0, PSA 51.91, QED 0.37
Compound (SMILES): COc1ccccc1CN(C)Cc1ccc(-c2cc3cc(OC)c(OC)cc3oc2=O)cc1
InChIKey: WGNYJSHONXWUNW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 62.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 445.52, ALogP 5.12, HBA 6, HBD 0, PSA 61.14, QED 0.35
Compound (SMILES): O=COCCN(CCOC=O)c1nc(N2CCCCC2)c2nc(N(CCOC=O)CCOC=O)nc(N3CCCCC3)c2n1
InChIKey: BQYYXJQPCJBXLF-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 616.68, ALogP 0.71, HBA 16, HBD 0, PSA 169.72, QED 0.12
Compound (SMILES): COc1cccc(CN(C)Cc2ccc(-c3cc4cc(OC)c(OC)cc4oc3=O)cc2)c1
InChIKey: UIALHYCUMNMDDP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 445.52, ALogP 5.12, HBA 6, HBD 0, PSA 61.14, QED 0.35
Compound (SMILES): c1ccc(-c2ccccc2Nc2nnc(SCc3ccncc3)[nH]2)cc1
InChIKey: SQILXNVEXGLMHS-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 359.46, ALogP 4.9, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): COc1ccc(CN(C)Cc2ccc(-c3cc4cc(OC)c(OC)cc4oc3=O)cc2)cc1
InChIKey: HOAWDZNYQXALRG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 445.52, ALogP 5.12, HBA 6, HBD 0, PSA 61.14, QED 0.35
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(-c2cc3cc(OC)c(OC)cc3oc2=O)cc1
InChIKey: PNZIOQNBQOTGPK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 429.52, ALogP 5.5, HBA 5, HBD 0, PSA 51.91, QED 0.35
Compound (SMILES): COc1cc2cc(-c3ccc(CN(CCO)Cc4ccccc4)cc3)c(=O)oc2cc1OC
InChIKey: VFAABMDLNHZKGL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE assessed as hydrolysis of acetylthiocholine by Ellman's method
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 445.52, ALogP 4.47, HBA 6, HBD 1, PSA 72.14, QED 0.38
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(-c2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1
InChIKey: YOADEHMCUGVQME-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 400.43, ALogP 5, HBA 5, HBD 0, PSA 76.59, QED 0.26
Compound (SMILES): c1ccc(-c2ccccc2Nc2nnc(SCC3CCCCC3)[nH]2)cc1
InChIKey: NAUIOAAAANZLAH-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 364.52, ALogP 5.89, HBA 4, HBD 2, PSA 53.6, QED 0.54
Compound (SMILES): CC(=O)OCCN(CCOC(C)=O)c1nc(N2CCCCC2)c2nc(N(CCOC(C)=O)CCOC(C)=O)nc(N3CCCCC3)c2n1
InChIKey: NAQKJRWKMHLFAE-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 672.78, ALogP 2.27, HBA 16, HBD 0, PSA 169.72, QED 0.19
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(-c2cc3cc(N)ccc3oc2=O)cc1
InChIKey: WWWLNIZLSIHRAE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 370.45, ALogP 4.67, HBA 4, HBD 1, PSA 59.47, QED 0.41
Compound (SMILES): COc1cc2oc3cc(CN(C)Cc4ccccc4)ccc3c(=O)c2cc1OC
InChIKey: YUCQAPNOOUWMMP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 389.45, ALogP 4.6, HBA 5, HBD 0, PSA 51.91, QED 0.45
Compound (SMILES): COc1cc2occ(-c3ccc(CN(C)Cc4ccccc4)cc3)c(=O)c2cc1OC
InChIKey: IBPYXVKCOYANPH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 415.49, ALogP 5.11, HBA 5, HBD 0, PSA 51.91, QED 0.42
Compound (SMILES): CC(C)=CCSc1nnc(Nc2ccccc2-c2ccccc2)[nH]1
InChIKey: TYVISOOKEXZEEY-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 336.46, ALogP 5.27, HBA 4, HBD 2, PSA 53.6, QED 0.48
Compound (SMILES): COc1cc2occ(-c3cccc(CN(C)Cc4ccccc4)c3)c(=O)c2cc1OC
InChIKey: KZJABZGPRMGEQZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 415.49, ALogP 5.11, HBA 5, HBD 0, PSA 51.91, QED 0.42
Compound (SMILES): CCN(Cc1ccccc1)Cc1cccc(-c2coc3cc(OC)c(OC)cc3c2=O)c1
InChIKey: UGVDWCWFPOMOMR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 429.52, ALogP 5.5, HBA 5, HBD 0, PSA 51.91, QED 0.37
Compound (SMILES): COc1cc2oc(-c3cccc(CN(C)Cc4ccccc4)c3)cc(=O)c2cc1OC
InChIKey: HXKHDYYGFATHQZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 415.49, ALogP 5.11, HBA 5, HBD 0, PSA 51.91, QED 0.42
Compound (SMILES): Cc1cc(CSc2nnc(Nc3ccccc3-c3ccccc3)[nH]2)no1
InChIKey: BESDVTLBOJMHET-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 363.45, ALogP 4.8, HBA 6, HBD 2, PSA 79.63, QED 0.48
Compound (SMILES): COc1cc2oc(-c3ccc(CN(C)Cc4ccccc4)cc3)cc(=O)c2cc1OC
InChIKey: VUKFZQAYZWJWTL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 415.49, ALogP 5.11, HBA 5, HBD 0, PSA 51.91, QED 0.42
Compound (SMILES): CC(C)OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCOC(C)C)nc(N3CCCCC3)c2n1
InChIKey: NBWNWNNXKXAZHY-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 588.8, ALogP 2.85, HBA 12, HBD 2, PSA 123.44, QED 0.3
Compound (SMILES): COc1ccc2oc(-c3ccc(CN(C)Cc4ccccc4)cc3)cc(=O)c2c1
InChIKey: GBRIZQGRQAMSPE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 385.46, ALogP 5.1, HBA 4, HBD 0, PSA 42.68, QED 0.46
Compound (SMILES): c1ccc(CSc2nnc(Nc3cccnc3)[nH]2)cc1
InChIKey: HUPAMMFGBBNTDA-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 283.36, ALogP 3.24, HBA 5, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): COc1ccc2c(=O)cc(-c3ccc(CN(C)Cc4ccccc4)cc3)oc2c1
InChIKey: BDMKNKRUJUZIKT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 80500 nM (pChEMBL 4.090000152587891)
Descriptors: MW 385.46, ALogP 5.1, HBA 4, HBD 0, PSA 42.68, QED 0.46
Compound (SMILES): Cc1ccccc1CSc1nnc(Nc2cccnc2)[nH]1
InChIKey: HJPZWWYALIMYCP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 297.39, ALogP 3.54, HBA 5, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): COc1cc2cc(-c3ccc(C[N+](C)(C)Cc4ccccc4)cc3)c(=O)oc2cc1OC.[I-]
InChIKey: QORXOGZMDOMBOV-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 430.52, ALogP 5.25, HBA 4, HBD 0, PSA 48.67, QED 0.3
Compound (SMILES): Fc1ccccc1CSc1nnc(Nc2cccnc2)[nH]1
InChIKey: XUUJLHGOJDTMAJ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 301.35, ALogP 3.37, HBA 5, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): Fc1ccc(CSc2nnc(Nc3cccnc3)[nH]2)cc1F
InChIKey: ARJPWOXCGAOYMT-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 319.34, ALogP 3.51, HBA 5, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): c1ccc(CSc2nnc(Nc3cccnc3)[nH]2)nc1
InChIKey: LJYQBCYDGPEXAJ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 284.35, ALogP 2.63, HBA 6, HBD 2, PSA 79.38, QED 0.7
Compound (SMILES): c1cncc(Nc2nnc(SCc3ccncc3)[nH]2)c1
InChIKey: SQQSUMIEMWCUGN-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 284.35, ALogP 2.63, HBA 6, HBD 2, PSA 79.38, QED 0.7
Compound (SMILES): c1cncc(Nc2nnc(SCC3CCCCC3)[nH]2)c1
InChIKey: KHNIMEIHBMRLSV-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 289.41, ALogP 3.62, HBA 5, HBD 2, PSA 66.49, QED 0.82
Compound (SMILES): Cc1nc(CSc2nnc(Nc3cccnc3)[nH]2)cs1
InChIKey: QTVZODFEDWSCGZ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 304.4, ALogP 3, HBA 7, HBD 2, PSA 79.38, QED 0.71
Compound (SMILES): Cc1cc(CSc2nnc(Nc3cccnc3)[nH]2)no1
InChIKey: AACDUZATGDPUNH-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 288.34, ALogP 2.53, HBA 7, HBD 2, PSA 92.52, QED 0.7
Compound (SMILES): Cn1nc(SCc2ccccc2)nc1Nc1ccccc1
InChIKey: PKYCKIPXSMGBEO-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 296.4, ALogP 3.85, HBA 5, HBD 1, PSA 42.74, QED 0.73
Compound (SMILES): Cn1nc(Nc2ccccc2)nc1SCc1ccccc1
InChIKey: OAFYBXKKDDWUNS-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 296.4, ALogP 3.85, HBA 5, HBD 1, PSA 42.74, QED 0.73
Compound (SMILES): N=C(N/N=C\c1cccnc1)N/N=C\c1cccnc1
InChIKey: CKLWOMHWWAJFMG-XFQWXJFMSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa heme oxygenase
Measurement: Kd = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.3, ALogP 0.96, HBA 5, HBD 3, PSA 98.41, QED 0.44
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N/N=C/c1c[nH]c2ccccc12
InChIKey: CJIOGAZAFHGGEP-RGVLZGJSSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa heme oxygenase
Measurement: Kd = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.77, ALogP 3.51, HBA 2, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc(Nc2ccccc2)cc1
InChIKey: QBYWTLIASGXCDV-ZHACJKMWSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa heme oxygenase
Measurement: Kd = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.3, ALogP 3.01, HBA 3, HBD 3, PSA 78.43, QED 0.74
Compound (SMILES): O=C(Nc1ccc(-c2cn3ccccc3n2)cc1)c1ccccc1[N+](=O)[O-]
InChIKey: YFMUIJSWDDJFSN-UHFFFAOYSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa heme oxygenase
Measurement: Kd = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 358.36, ALogP 4.16, HBA 5, HBD 1, PSA 89.54, QED 0.44
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=N)N)cc1
InChIKey: KGSVTIOPRMVDLA-NTUHNPAUSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa heme oxygenase
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 205.26, ALogP 0.57, HBA 3, HBD 3, PSA 77.5, QED 0.38
Compound (SMILES): O=C1C=C(Nc2ccccc2O)c2ccccc2C1=O
InChIKey: BNOCMOBNZBUGRY-UHFFFAOYSA-N
Target: Biliverdin-producing heme oxygenase (SINGLE PROTEIN), Neisseria meningitidis
UniProt: Q9AH50
Assay: Binding affinity to Neisseria meningitidis wild type apo heme oxygenase expressed in Escherichia coli BL21(DE3) pLysS by spectrofluorimetric analysis
Measurement: Kd = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 265.27, ALogP 2.61, HBA 4, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): O=C(NNC(=O)c1ccncc1)c1ccncc1
InChIKey: HDADCMZPLLONGB-UHFFFAOYSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa heme oxygenase
Measurement: Kd = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 242.24, ALogP 0.55, HBA 4, HBD 2, PSA 83.98, QED 0.75
Compound (SMILES): CN(c1ccccc1)c1nnc(SCc2ccccc2)[nH]1
InChIKey: DCEFGRIIZPWPQT-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 296.4, ALogP 3.86, HBA 4, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): CSc1nnc(Nc2ccccc2)[nH]1
InChIKey: ACLDVKVSJJQBKX-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 206.27, ALogP 2.27, HBA 4, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): CC(C)CCSc1nnc(Nc2ccccc2)[nH]1
InChIKey: PWPQAPSFKTYRLI-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 262.38, ALogP 3.69, HBA 4, HBD 2, PSA 53.6, QED 0.78
Compound (SMILES): CC(C)=CCSc1nnc(Nc2ccccc2)[nH]1
InChIKey: WOPRTLSOSFDJHX-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 260.37, ALogP 3.61, HBA 4, HBD 2, PSA 53.6, QED 0.64
Compound (SMILES): CC(C)c1ccccc1Nc1nc(SCc2cccs2)n[nH]1
InChIKey: QMNSHLAPQLBIGP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 330.48, ALogP 5.03, HBA 5, HBD 2, PSA 53.6, QED 0.62
Compound (SMILES): CC(C)c1ccccc1Nc1nnc(SCc2ccco2)[nH]1
InChIKey: QCOPJYWOSKSQNT-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 314.41, ALogP 4.56, HBA 5, HBD 2, PSA 66.74, QED 0.65
Compound (SMILES): CC(C)c1ccccc1Nc1nnc(SCc2ccoc2)[nH]1
InChIKey: WBEWXICVXWDFIC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 314.41, ALogP 4.56, HBA 5, HBD 2, PSA 66.74, QED 0.65
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: MPDGHEJMBKOTSU-YKLVYJNSSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 470.69, ALogP 6.41, HBA 3, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): CN(C)c1ccc(-c2cn3cc(Cl)ccc3n2)cc1
InChIKey: QIMAUWZLCYTWFA-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human beta amyloid plaque in alzheimer's disease patient brain
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 271.75, ALogP 3.72, HBA 3, HBD 0, PSA 20.54, QED 0.71
Compound (SMILES): O=C1Nc2ccccc2Nc2cc(-c3ccccc3)ccc21
InChIKey: ORSVSWDGUOQCAE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.33, ALogP 4.66, HBA 2, HBD 2, PSA 41.13, QED 0.68
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)Nc1ccccc1NC2=O
InChIKey: MHDMXYGPUMGAAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 316.36, ALogP 4.67, HBA 3, HBD 2, PSA 50.36, QED 0.72
Compound (SMILES): COc1cccc(-c2ccc3c(c2)Nc2ccccc2NC3=O)c1
InChIKey: OKCAQGVAJPSDPG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 316.36, ALogP 4.67, HBA 3, HBD 2, PSA 50.36, QED 0.72
Compound (SMILES): CCOc1cccc(-c2ccc3c(c2)Nc2ccccc2NC3=O)c1
InChIKey: XYHMVUUDJPBLHH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 5.06, HBA 3, HBD 2, PSA 50.36, QED 0.71
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)Nc2ccccc2NC3=O)c1
InChIKey: OUEHNXXWOQYILW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 311.34, ALogP 4.53, HBA 3, HBD 2, PSA 64.92, QED 0.69
Compound (SMILES): N#Cc1ccc(-c2ccc3c(c2)Nc2ccccc2NC3=O)cc1
InChIKey: PVVAJNJKVLGSQN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.34, ALogP 4.53, HBA 3, HBD 2, PSA 64.92, QED 0.69
Compound (SMILES): CC(=O)c1ccccc1-c1ccc2c(c1)Nc1ccccc1NC2=O
InChIKey: LCDVANUUMNBGML-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 328.37, ALogP 4.87, HBA 3, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): CC(=O)c1cccc(-c2ccc3c(c2)Nc2ccccc2NC3=O)c1
InChIKey: WTMAALPIEDYTAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 328.37, ALogP 4.87, HBA 3, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): CC(=O)c1ccc(-c2ccc3c(c2)Nc2ccccc2NC3=O)cc1
InChIKey: FSTJNCLRNUGREG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.37, ALogP 4.87, HBA 3, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccccc2NC3=O)ccc1O
InChIKey: PXOHQDXKTGGDLH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 332.36, ALogP 4.38, HBA 4, HBD 3, PSA 70.59, QED 0.65
Compound (SMILES): CN(C)c1ccc(-c2cn3cc(F)ccc3n2)cc1
InChIKey: SBJFWIJJSHLURL-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human beta amyloid plaque in alzheimer's disease patient brain
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 255.3, ALogP 3.21, HBA 3, HBD 0, PSA 20.54, QED 0.7
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccccc2NC3=O)ccc1[N+](=O)[O-]
InChIKey: FYNVJEWGKOWZIY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 361.36, ALogP 4.58, HBA 5, HBD 2, PSA 93.5, QED 0.53
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccccc2NC3=O)ccc1N
InChIKey: QFRLEIGUZSIUTP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.38, ALogP 4.25, HBA 4, HBD 3, PSA 76.38, QED 0.61
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccccc2NC3=O)ccc1C#N
InChIKey: BRNHWLIJPBVKAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 341.37, ALogP 4.54, HBA 4, HBD 2, PSA 74.15, QED 0.72
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccccc2NC3=O)ccc1Cl
InChIKey: KCEZJNQJCAEURY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 350.81, ALogP 5.32, HBA 3, HBD 2, PSA 50.36, QED 0.66
Compound (SMILES): CN(C)c1ccc(-c2cn3cc(C#N)ccc3n2)cc1
InChIKey: GPYAOHJLNUUYCY-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human beta amyloid plaque in alzheimer's disease patient brain
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 262.32, ALogP 2.94, HBA 4, HBD 0, PSA 44.33, QED 0.71
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccccc2NC3=O)ccc1C(C)=O
InChIKey: XUYNLSRBNSPXAR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 358.4, ALogP 4.87, HBA 4, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): COC(=O)c1ccc(-c2ccc3c(c2)Nc2ccccc2NC3=O)cc1OC
InChIKey: HQXUKDZCWIDHEC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 374.4, ALogP 4.46, HBA 5, HBD 2, PSA 76.66, QED 0.66
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccccc2NC3=O)ccc1C(N)=O
InChIKey: IXEXLGVGEXXHQR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 359.39, ALogP 3.77, HBA 4, HBD 3, PSA 93.45, QED 0.66
Compound (SMILES): COc1cc(-c2ccc3c(c2)C(=O)Nc2ccccc2N3)ccc1O
InChIKey: JRMUTMZLTDYPTN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 4.38, HBA 4, HBD 3, PSA 70.59, QED 0.65
Compound (SMILES): CN(C)c1ccc(-c2cn3cc([N+](=O)[O-])ccc3n2)cc1
InChIKey: YCQUTFXRCJJUNX-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human beta amyloid plaque in alzheimer's disease patient brain
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 282.3, ALogP 2.98, HBA 5, HBD 0, PSA 63.68, QED 0.55
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2cccc(O)c2NC3=O)ccc1N
InChIKey: KZZAZPKCUJYQOG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 347.37, ALogP 3.96, HBA 5, HBD 4, PSA 96.61, QED 0.42
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(O)cc2NC3=O)ccc1N
InChIKey: CAJKSJQSVCOHBH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 347.37, ALogP 3.96, HBA 5, HBD 4, PSA 96.61, QED 0.42
Compound (SMILES): COc1ccc2nc(-c3ccc(N(C)C)cc3)cn2c1
InChIKey: UHWSXUDQNJUYHV-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human beta amyloid plaque in alzheimer's disease patient brain
Measurement: Ki = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 267.33, ALogP 3.08, HBA 4, HBD 0, PSA 29.77, QED 0.73
Compound (SMILES): COc1ccc2c(c1)NC(=O)c1ccc(-c3ccc(N)c(OC)c3)cc1N2
InChIKey: IKBCATXQFWJEDR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 361.4, ALogP 4.26, HBA 5, HBD 3, PSA 85.61, QED 0.61
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2c(cccc2OC)NC3=O)ccc1N
InChIKey: PCRYQTQRCKHSCM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 361.4, ALogP 4.26, HBA 5, HBD 3, PSA 85.61, QED 0.61
Compound (SMILES): CCSc1ccc2nc(-c3ccc(N(C)C)cc3)cn2c1
InChIKey: BHSMCUUQKNJNBY-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human beta amyloid plaque in alzheimer's disease patient brain
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 297.43, ALogP 4.18, HBA 4, HBD 0, PSA 20.54, QED 0.67
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2c(cccc2OCc2ccncc2)NC3=O)ccc1N
InChIKey: ZPWUDSKRINNTOL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 438.49, ALogP 5.23, HBA 6, HBD 3, PSA 98.5, QED 0.37
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(N)cc2NC3=O)ccc1N
InChIKey: IHERKABXEGDQKJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 346.39, ALogP 3.84, HBA 5, HBD 4, PSA 102.4, QED 0.53
Compound (SMILES): CN(C)c1ccc(-c2cn3cc(Br)cc(I)c3n2)cc1
InChIKey: VZUUQWOPUFOXLS-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human beta amyloid plaque in alzheimer's disease patient brain
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 442.1, ALogP 4.43, HBA 3, HBD 0, PSA 20.54, QED 0.55
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(N4CCCS4(=O)=O)cc2NC3=O)ccc1N
InChIKey: UTLBOABGOPSOKF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 450.52, ALogP 3.79, HBA 6, HBD 3, PSA 113.76, QED 0.52
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(N4CCCC4=O)cc2NC3=O)ccc1N
InChIKey: PYUHDLKZSFHNLZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 414.47, ALogP 4.38, HBA 5, HBD 3, PSA 96.69, QED 0.55
Compound (SMILES): CN(C)c1ccc(-c2cn3cc(Br)cc(C#N)c3n2)cc1
InChIKey: GCDHVSBXCVJOMI-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human beta amyloid plaque in alzheimer's disease patient brain
Measurement: Ki > 180 nM (pChEMBL 6.744999885559082)
Descriptors: MW 341.21, ALogP 3.7, HBA 4, HBD 0, PSA 44.33, QED 0.71
Compound (SMILES): CN(C)c1ccc(-c2cn3cc(O)ccc3n2)cc1
InChIKey: AUUMNJLGCVKNQS-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human beta amyloid plaque in alzheimer's disease patient brain
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 253.31, ALogP 2.77, HBA 4, HBD 1, PSA 40.77, QED 0.76
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2cc(N)ccc2NC3=O)ccc1N
InChIKey: DWIPJLDMMUUBRZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 346.39, ALogP 3.84, HBA 5, HBD 4, PSA 102.4, QED 0.53
Compound (SMILES): CN(C(=O)C(F)(F)F)c1ccc(-c2cn3cc(Br)ccc3n2)cc1Br
InChIKey: QSCVWGFVNFOXFJ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human beta amyloid plaque in alzheimer's disease patient brain
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 477.08, ALogP 5.05, HBA 3, HBD 0, PSA 37.61, QED 0.52
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2cc(N4CCOCC4)ccc2NC3=O)ccc1N
InChIKey: ZVVZHIBPLVZQPC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 416.48, ALogP 4.09, HBA 6, HBD 3, PSA 88.85, QED 0.56
Compound (SMILES): COC(=O)Cc1ccc2c(c1)NC(=O)c1ccc(-c3ccc(N)c(OC)c3)cc1N2
InChIKey: UKFROVUCAJTDIC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 403.44, ALogP 3.97, HBA 6, HBD 3, PSA 102.68, QED 0.45
Compound (SMILES): Cc1cc(-c2cn3cc(Br)ccc3n2)ccc1NC(=O)C(F)(F)F
InChIKey: DJEXJQCMTFHXCD-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human beta amyloid plaque in alzheimer's disease patient brain
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 398.18, ALogP 4.57, HBA 3, HBD 1, PSA 46.4, QED 0.69
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(CC(=O)N(C)C)cc2NC3=O)ccc1N
InChIKey: ZSBZMBUCPBGUQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 416.48, ALogP 3.88, HBA 5, HBD 3, PSA 96.69, QED 0.56
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(CC(=O)Nc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1N
InChIKey: OOCDOHDNMUQTAH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 549.63, ALogP 5.27, HBA 7, HBD 4, PSA 117.95, QED 0.24
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(C(C)(C)C(=O)Nc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1N
InChIKey: UWHWQUTVFLDMPJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 577.69, ALogP 6.01, HBA 7, HBD 4, PSA 117.95, QED 0.21
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(CCC(=O)N(C)C)cc2NC3=O)ccc1N
InChIKey: WHMIBQROUTYNFM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 430.51, ALogP 4.27, HBA 5, HBD 3, PSA 96.69, QED 0.53
Compound (SMILES): CC(=O)N(C)c1ccc(-c2cn3cc(Br)ccc3n2)cc1C
InChIKey: WBGSJVGHIHHRTM-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human beta amyloid plaque in alzheimer's disease patient brain
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 358.24, ALogP 4.05, HBA 3, HBD 0, PSA 37.61, QED 0.69
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(CCC(=O)Nc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1N
InChIKey: PGZHCVLSYNCIRY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 563.66, ALogP 5.66, HBA 7, HBD 4, PSA 117.95, QED 0.21
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2cc(CC(=O)N(C)C)ccc2NC3=O)ccc1N
InChIKey: IOEYFAWMWVZAOZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 416.48, ALogP 3.88, HBA 5, HBD 3, PSA 96.69, QED 0.56
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2cc(C(C)(C)C(=O)Nc4ccc(N5CCOCC5)cc4)ccc2NC3=O)ccc1N
InChIKey: FNXFVMLVCXXTQM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 577.69, ALogP 6.01, HBA 7, HBD 4, PSA 117.95, QED 0.21
Compound (SMILES): CNc1ccc(-c2cn3cc(Br)ccc3n2)cc1Br
InChIKey: GROMDMHNCXRYRO-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human beta amyloid plaque in alzheimer's disease patient brain
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 381.07, ALogP 4.57, HBA 3, HBD 1, PSA 29.33, QED 0.71
Compound (SMILES): COc1cc(-c2ccc3c(c2)N(C)c2ccccc2NC3=O)ccc1N
InChIKey: CTGKQNCEQNFDCE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 345.4, ALogP 4.28, HBA 4, HBD 2, PSA 67.59, QED 0.68
Compound (SMILES): COC(=O)Cc1ccc2c(c1)NC(=O)c1ccc(-c3ccc(N)c(OC)c3)cc1O2
InChIKey: FAYFJQBARVBRHD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 404.42, ALogP 4.02, HBA 6, HBD 2, PSA 99.88, QED 0.5
Compound (SMILES): Cc1cc(-c2cn3cc(Br)ccc3n2)ccc1N
InChIKey: MGLJKKBZSGDJFG-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human beta amyloid plaque in alzheimer's disease patient brain
Measurement: Ki = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 302.18, ALogP 3.65, HBA 3, HBD 1, PSA 43.32, QED 0.7
Compound (SMILES): CNc1ccc(-c2cn3cc(Br)ccc3n2)cc1C
InChIKey: WVVRNLIUSSSTFJ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human beta amyloid plaque in alzheimer's disease patient brain
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 316.2, ALogP 4.11, HBA 3, HBD 1, PSA 29.33, QED 0.77
Compound (SMILES): CNc1ccc(-c2cn3cc(SCC(N)=O)ccc3n2)cc1
InChIKey: SUOPSPSCVYUWBO-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human beta amyloid plaque in alzheimer's disease patient brain
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 312.4, ALogP 2.62, HBA 5, HBD 2, PSA 72.42, QED 0.71
Compound (SMILES): CNc1ccc(-c2cn3cc(SCCO)ccc3n2)cc1
InChIKey: AZTQUPTXPZMJGQ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human beta amyloid plaque in alzheimer's disease patient brain
Measurement: Ki = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 299.4, ALogP 3.13, HBA 5, HBD 2, PSA 49.56, QED 0.71
Compound (SMILES): CN(C)c1ccc(-c2cn3cc(SCC(N)=O)ccc3n2)cc1
InChIKey: YXHUTOPLANMMLP-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human beta amyloid plaque in alzheimer's disease patient brain
Measurement: Ki = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 326.43, ALogP 2.64, HBA 5, HBD 1, PSA 63.63, QED 0.73
Compound (SMILES): COc1ccc(CSc2ccc3nc(-c4ccc(N(C)C)cc4)cn3c2)cc1
InChIKey: ZMNKYYDIPLNZPG-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human beta amyloid plaque in alzheimer's disease patient brain
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 389.52, ALogP 5.37, HBA 5, HBD 0, PSA 29.77, QED 0.41
Compound (SMILES): CN(C)c1ccc(-c2cn3cc(SCCO)ccc3n2)cc1
InChIKey: SISDZMLULNRPMS-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human beta amyloid plaque in alzheimer's disease patient brain
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 313.43, ALogP 3.15, HBA 5, HBD 1, PSA 40.77, QED 0.73
Compound (SMILES): CNc1ccc(-c2cn3cc(SCC(N)=O)ccc3n2)cc1C
InChIKey: KAVUPBBVQNSGNM-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human beta amyloid plaque in alzheimer's disease patient brain
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 326.43, ALogP 2.93, HBA 5, HBD 2, PSA 72.42, QED 0.71
Compound (SMILES): CNc1ccc(-c2cn3cc(SCCO)ccc3n2)cc1C
InChIKey: JEVDVYBBCWLNSN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human beta amyloid plaque in alzheimer's disease patient brain
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 313.43, ALogP 3.44, HBA 5, HBD 2, PSA 49.56, QED 0.71
Compound (SMILES): CCNC(=O)Oc1cccc(C(=O)c2nc3ccccc3o2)c1
InChIKey: FRYKIWBIFZFBTG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH activity in Wistar rat brain
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 310.31, ALogP 3.17, HBA 5, HBD 1, PSA 81.43, QED 0.75
Compound (SMILES): CCCNC(=O)Oc1cccc(C(=O)c2nc3ccccc3o2)c1
InChIKey: IXLKQCSMGSZVSC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH activity in Wistar rat brain
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 324.34, ALogP 3.56, HBA 5, HBD 1, PSA 81.43, QED 0.73
Compound (SMILES): CCCCNC(=O)Oc1cccc(C(=O)c2nc3ccccc3o2)c1
InChIKey: DGQMMGYSSGWLIX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH activity in Wistar rat brain
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 338.36, ALogP 3.95, HBA 5, HBD 1, PSA 81.43, QED 0.54
Compound (SMILES): O=C(NC1CCCC1)Oc1cccc(C(=O)c2nc3ccccc3o2)c1
InChIKey: CXCVLQHCAPSSLH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH activity in Wistar rat brain
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 350.37, ALogP 4.09, HBA 5, HBD 1, PSA 81.43, QED 0.72
Compound (SMILES): O=C(NC1CCCCC1)Oc1cccc(C(=O)c2nc3ccccc3o2)c1
InChIKey: JALYWQGHEVHKCD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH activity in Wistar rat brain
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 364.4, ALogP 4.48, HBA 5, HBD 1, PSA 81.43, QED 0.69
Compound (SMILES): O=C(NCc1ccccc1)Oc1cccc(C(=O)c2nc3ccccc3o2)c1
InChIKey: LEDLQVKRFJBLBH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH activity in Wistar rat brain
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 372.38, ALogP 4.35, HBA 5, HBD 1, PSA 81.43, QED 0.53
Compound (SMILES): Cc1cccc(CNC(=O)Oc2cccc(C(=O)c3nc4ccccc4o3)c2)c1
InChIKey: ICAGHNTVJPKEMX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH activity in Wistar rat brain
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 386.41, ALogP 4.66, HBA 5, HBD 1, PSA 81.43, QED 0.5
Compound (SMILES): CCNC(=O)Oc1cccc(C(=O)c2nc3ccccc3s2)c1
InChIKey: MQIHNXXDNAQNDE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH activity in Wistar rat brain
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 326.38, ALogP 3.64, HBA 5, HBD 1, PSA 68.29, QED 0.74
Compound (SMILES): CCCNC(=O)Oc1cccc(C(=O)c2nc3ccccc3s2)c1
InChIKey: MXKASTDBSSLPLN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH activity in Wistar rat brain
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 340.4, ALogP 4.03, HBA 5, HBD 1, PSA 68.29, QED 0.71
Compound (SMILES): CCCCNC(=O)Oc1cccc(C(=O)c2nc3ccccc3s2)c1
InChIKey: PPCANPRJKPKREY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH activity in Wistar rat brain
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 354.43, ALogP 4.42, HBA 5, HBD 1, PSA 68.29, QED 0.53
Compound (SMILES): O=C(NC1CCCC1)Oc1cccc(C(=O)c2nc3ccccc3s2)c1
InChIKey: PVIVDGJGEXYCSR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH activity in Wistar rat brain
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 366.44, ALogP 4.56, HBA 5, HBD 1, PSA 68.29, QED 0.69
Compound (SMILES): O=C(NC1CCCCC1)Oc1cccc(C(=O)c2nc3ccccc3s2)c1
InChIKey: DYRDEYOVBCGORX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH activity in Wistar rat brain
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 380.47, ALogP 4.95, HBA 5, HBD 1, PSA 68.29, QED 0.65
Compound (SMILES): O=C(NCc1ccccc1)Oc1cccc(C(=O)c2nc3ccccc3s2)c1
InChIKey: UOTUHGPILFDFFL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH activity in Wistar rat brain
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 388.45, ALogP 4.82, HBA 5, HBD 1, PSA 68.29, QED 0.5
Compound (SMILES): Cc1cccc(CNC(=O)Oc2cccc(C(=O)c3nc4ccccc4s3)c2)c1
InChIKey: MFMMCZPUVBLVMS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH activity in Wistar rat brain
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 402.48, ALogP 5.12, HBA 5, HBD 1, PSA 68.29, QED 0.47
Compound (SMILES): O=C(NC1CCCC1)Oc1ccc(C(=O)c2nc3ccccc3o2)cc1
InChIKey: VKVPLDBEVMSTKR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH activity in Wistar rat brain
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 350.37, ALogP 4.09, HBA 5, HBD 1, PSA 81.43, QED 0.72
Compound (SMILES): Cc1ccccc1CNC(=O)Oc1ccc(C(=O)c2nc3ccccc3o2)cc1
InChIKey: FJWNMFXGQAOZGW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH activity in Wistar rat brain
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 386.41, ALogP 4.66, HBA 5, HBD 1, PSA 81.43, QED 0.5