lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Oc1ccc(Cl)cc1Nc1nc(NCCO)nc(N2CCCC2)n1
InChIKey: IYWLOUCQMHQNNE-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 392.89, ALogP 3.06, HBA 8, HBD 3, PSA 95.43, QED 0.63
Compound (SMILES): CC(C)(C)Oc1ccc(Cl)cc1Nc1nc(NCCO)nc(N2CCCC2)n1
InChIKey: SEVHBJITORTPFI-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 406.92, ALogP 3.45, HBA 8, HBD 3, PSA 95.43, QED 0.64
Compound (SMILES): OCCNc1nc(Nc2ccccc2)nc(N2CCCC2)n1
InChIKey: NYKSPDHLZGHYMP-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase
Measurement: IC50 = 16470 nM (pChEMBL 4.78000020980835)
Descriptors: MW 300.37, ALogP 1.62, HBA 7, HBD 3, PSA 86.2, QED 0.75
Compound (SMILES): O=C(CCCCCN1C(=O)c2ccccc2N(Cc2ccccc2)C(=O)[C@@H]1Cc1ccccc1)NO
InChIKey: CUNOJANIIITWOQ-SANMLTNESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2228.44 nM (pChEMBL 5.650000095367432)
Descriptors: MW 485.58, ALogP 4.35, HBA 4, HBD 2, PSA 89.95, QED 0.25
Compound (SMILES): C=C[C@](C)(O)CCC=C(C)C
InChIKey: CDOSHBSSFJOMGT-JTQLQIEISA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 154.25, ALogP 2.67, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): CC(C)=CCCC(C)CCO
InChIKey: QMVPMAAFGQKVCJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 156.27, ALogP 2.75, HBA 1, HBD 1, PSA 20.23, QED 0.61
Compound (SMILES): CN(c1cc2cc(c1)C(=O)N[C@@H](c1ccccc1)CCc1cccc(c1)C[C@@](C)(N)C(=O)OC2)S(C)(=O)=O
InChIKey: LDSXQJNUHISCNC-GGXMVOPNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 535.67, ALogP 3.5, HBA 6, HBD 2, PSA 118.8, QED 0.5
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3coc4cc(F)ccc34)CC2)C1
InChIKey: WMOVJGHIZPEMGK-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 584.61, ALogP 5.6, HBA 6, HBD 1, PSA 74.74, QED 0.3
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3csc4cc(F)ccc34)CC2)C1
InChIKey: UUGWWDUNCOPXGB-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 600.68, ALogP 6.07, HBA 6, HBD 1, PSA 61.6, QED 0.27
Compound (SMILES): COC(=O)c1oc2cc(F)ccc2c1C1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)cc3)c3c2CCN(C(C)=O)C3)CC1
InChIKey: KHQBPFWJMSVKLA-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 642.65, ALogP 5.39, HBA 8, HBD 1, PSA 101.04, QED 0.21
Compound (SMILES): COC(=O)c1sc2cc(F)ccc2c1C1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)cc3)c3c2CCN(C(C)=O)C3)CC1
InChIKey: WGUZZROGPWEHAR-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 658.72, ALogP 5.85, HBA 8, HBD 1, PSA 87.9, QED 0.2
Compound (SMILES): CN(c1cc2cc(c1)C(C(F)(F)F)N[C@@H](c1ccccc1)CCc1cccc(c1)C[C@@](C)(N)C(=O)OC2)S(C)(=O)=O
InChIKey: DUMQNDKNNBUAOA-TUYDOOLMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 589.68, ALogP 4.97, HBA 6, HBD 2, PSA 101.73, QED 0.42
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3csc4cc(F)ccc34)CC2)C1
InChIKey: ITKWRYRBGWDEBC-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 636.74, ALogP 5.48, HBA 7, HBD 1, PSA 78.67, QED 0.27
Compound (SMILES): COC(=O)c1sc2cc(F)ccc2c1C1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)cc3)c3c2CCN(S(C)(=O)=O)C3)CC1
InChIKey: DZNAVKWCMXJPNV-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 694.77, ALogP 5.27, HBA 9, HBD 1, PSA 104.97, QED 0.2
Compound (SMILES): C[C@@H](NC(c1cc(-c2nnc([C@](C)(N)Cc3ccc(F)cc3)o2)cc(N(C)S(C)(=O)=O)c1)C(F)(F)F)c1ccc(F)cc1
InChIKey: PAWUWEMCXDNURH-ZVNDLCAVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 623.65, ALogP 5.78, HBA 7, HBD 2, PSA 114.35, QED 0.22
Compound (SMILES): COC(=O)c1sc2cc(F)ccc2c1C1CCN(CCCn2nc(-c3ccc(C(F)(F)F)cc3)c3c2CCN(S(C)(=O)=O)C3)CC1
InChIKey: PKVMVSXITBYXTM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 678.77, ALogP 6.3, HBA 8, HBD 0, PSA 84.74, QED 0.16
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CCCN2CCC(c3c(C(=O)O)sc4cc(F)ccc34)CC2)C1
InChIKey: CFZCFOFWXVKOIN-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 664.75, ALogP 6.21, HBA 7, HBD 1, PSA 95.74, QED 0.23
Compound (SMILES): CN(C)C(=O)c1sc2cc(F)ccc2c1C1CCN(CCCn2nc(-c3ccc(C(F)(F)F)cc3)c3c2CCN(S(C)(=O)=O)C3)CC1
InChIKey: ATWCYIQKPYHJFE-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 691.82, ALogP 6.21, HBA 7, HBD 0, PSA 78.75, QED 0.21
Compound (SMILES): CCNC(=O)c1sc2cc(F)ccc2c1C1CCN(CCCn2nc(-c3ccc(C(F)(F)F)cc3)c3c2CCN(S(C)(=O)=O)C3)CC1
InChIKey: BWVAZLGDVQMTSE-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 691.82, ALogP 6.26, HBA 7, HBD 1, PSA 87.54, QED 0.21
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CCCN2CCC(c3c(C(=O)NCCN)sc4cc(F)ccc34)CC2)C1
InChIKey: RYGMHJYKQHAHIH-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 706.83, ALogP 5.2, HBA 8, HBD 2, PSA 113.56, QED 0.22
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CCCN2CCC(c3c(C(=O)NCCN4CCOCC4)sc4cc(F)ccc34)CC2)C1
InChIKey: ZKSYZVAXPFGQBT-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 776.92, ALogP 5.57, HBA 9, HBD 1, PSA 100.01, QED 0.2
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3c[nH]c4ccccc34)CC2)C1
InChIKey: ORQXDIOLDRAYDZ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 565.64, ALogP 5.2, HBA 5, HBD 2, PSA 77.39, QED 0.34
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3c[nH]c4ccc(Cl)cc34)CC2)C1
InChIKey: HZRPYRWADRQXAF-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 600.09, ALogP 5.85, HBA 5, HBD 2, PSA 77.39, QED 0.29
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(c3c[nH]c4ccc(Cl)cc34)CC2)C1
InChIKey: UICMMSAIQRJHOD-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 647.04, ALogP 5.01, HBA 6, HBD 2, PSA 94.46, QED 0.29
Compound (SMILES): CN(c1cc2cc(n1)NCCCCc1cccc(c1)C[C@@](C)(N)C(=O)OC2)S(C)(=O)=O
InChIKey: FRKCYKHKMBAPOU-JOCHJYFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 446.57, ALogP 2.23, HBA 7, HBD 2, PSA 114.62, QED 0.68
Compound (SMILES): CN(c1cc2cc(n1)N(Cc1ccccc1)CCCCc1cccc(c1)C[C@@](C)(N)C(=O)OC2)S(C)(=O)=O
InChIKey: QRBXQQOFAUZPAX-GDLZYMKVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 536.7, ALogP 3.82, HBA 7, HBD 1, PSA 105.83, QED 0.51
Compound (SMILES): CC(C)N1CCCCc2cccc(c2)C[C@@](C)(N)C(=O)OCc2cc1nc(N(C)S(C)(=O)=O)c2
InChIKey: LDAYCXIZXXUEBP-RUZDIDTESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 488.65, ALogP 3.03, HBA 7, HBD 1, PSA 105.83, QED 0.66
Compound (SMILES): CN(c1cc2cc(n1)N(CC1CC1)CCCCc1cccc(c1)C[C@@](C)(N)C(=O)OC2)S(C)(=O)=O
InChIKey: BPRUCSFYZLMIEE-AREMUKBSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 500.67, ALogP 3.03, HBA 7, HBD 1, PSA 105.83, QED 0.64
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3c[nH]c4ccc(Cl)cc34)CC2)C1
InChIKey: VREOYTDRIFYGEZ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 636.14, ALogP 5.26, HBA 6, HBD 2, PSA 94.46, QED 0.29
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CC(O)Cn4nc(-c5ccc(C(F)(F)F)cc5)c5c4CCN(S(C)(=O)=O)C5)CC3)c2c1
InChIKey: ZJRXYKCKGMTEGL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 631.72, ALogP 4.62, HBA 7, HBD 2, PSA 103.69, QED 0.29
Compound (SMILES): CC1CCc2cccc(c2)C[C@@](C)(N)C(=O)OCc2cc(cc(N(C)S(C)(=O)=O)c2)CC1
InChIKey: LLKXCBKWDZOBGU-IXXGTQFESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 458.62, ALogP 3.6, HBA 5, HBD 1, PSA 89.7, QED 0.69
Compound (SMILES): Cc1ccc2[nH]cc(C3CCN(CC(O)Cn4nc(-c5ccc(C(F)(F)F)cc5)c5c4CCN(S(C)(=O)=O)C5)CC3)c2c1
InChIKey: ZSCBNMJQLKCEHO-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 615.72, ALogP 4.92, HBA 6, HBD 2, PSA 94.46, QED 0.31
Compound (SMILES): CC1CCc2cccc(c2)C[C@@](C)(N)C(=O)OCc2cc(nc(N(C)S(C)(=O)=O)c2)CC1
InChIKey: QWDOKZPZLWNULU-FZYLFJGDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 459.61, ALogP 3, HBA 6, HBD 1, PSA 102.59, QED 0.69
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3c[nH]c4ccc(C#N)cc34)CC2)C1
InChIKey: NIINAQIZMZPQPH-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 626.71, ALogP 4.48, HBA 7, HBD 2, PSA 118.25, QED 0.31
Compound (SMILES): CCOC(=O)c1ccc2[nH]cc(C3CCN(CC(O)Cn4nc(-c5ccc(C(F)(F)F)cc5)c5c4CCN(S(C)(=O)=O)C5)CC3)c2c1
InChIKey: QLBHJVCZLIUVQG-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 673.76, ALogP 4.79, HBA 8, HBD 2, PSA 120.76, QED 0.25
Compound (SMILES): CN(c1cc2cc(n1)CCC(c1ccccc1)CCc1cccc(c1)C[C@@](C)(N)C(=O)OC2)S(C)(=O)=O
InChIKey: QMGASVJSBNQBAN-SNSSHHSLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 521.68, ALogP 4.14, HBA 6, HBD 1, PSA 102.59, QED 0.52
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3c[nH]c4cc(Cl)ccc34)CC2)C1
InChIKey: CBAHBYVRCZJSCQ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 636.14, ALogP 5.26, HBA 6, HBD 2, PSA 94.46, QED 0.29
Compound (SMILES): CN(c1cc2cc(n1)CCCCCc1cccc(c1)C[C@@](C)(N)C(=O)OC2)S(C)(=O)=O
InChIKey: MHQXMTAKLYGYAJ-HSZRJFAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 445.59, ALogP 2.75, HBA 6, HBD 1, PSA 102.59, QED 0.71
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3c[nH]c4c(Cl)cccc34)CC2)C1
InChIKey: NZFCSAPTKKXGJD-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 636.14, ALogP 5.26, HBA 6, HBD 2, PSA 94.46, QED 0.29
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1C1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)cc3)c3c2CCN(S(C)(=O)=O)C3)CC1
InChIKey: BPSAQZFVPPBVMN-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 650.17, ALogP 5.57, HBA 6, HBD 2, PSA 94.46, QED 0.27
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3c[nH]c4cccnc34)CC2)C1
InChIKey: XQKJWWXESWDJAL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 602.68, ALogP 4, HBA 7, HBD 2, PSA 107.35, QED 0.33
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3c[nH]c4ccncc34)CC2)C1
InChIKey: DPSNPRPBLILKPY-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 602.68, ALogP 4, HBA 7, HBD 2, PSA 107.35, QED 0.33
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3c[nH]c4cnccc34)CC2)C1
InChIKey: SSRUZZUZDVMXFY-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 602.68, ALogP 4, HBA 7, HBD 2, PSA 107.35, QED 0.33
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3c[nH]c4ncccc34)CC2)C1
InChIKey: CWZXXCKXNWRADB-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 602.68, ALogP 4, HBA 7, HBD 2, PSA 107.35, QED 0.33
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(c3c[nH]c4ccncc34)CC2)C1
InChIKey: JCPYLQMDIBMVPM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 613.58, ALogP 3.75, HBA 7, HBD 2, PSA 107.35, QED 0.33
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(c3c[nH]c4ncccc34)CC2)C1
InChIKey: OTOSTXBGWUPWKJ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 613.58, ALogP 3.75, HBA 7, HBD 2, PSA 107.35, QED 0.33
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3c[nH]c4cc[n+]([O-])cc34)CC2)C1
InChIKey: WVPCXYIDNYFRBJ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 618.68, ALogP 3.24, HBA 7, HBD 2, PSA 121.4, QED 0.24
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: YPGNHGMZLLVIHB-UFYCRDLUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 401.46, ALogP 2.56, HBA 3, HBD 1, PSA 66.64, QED 0.84
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: BFIKQYQPKFNDJQ-AGRHKRQWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 344.41, ALogP 3.49, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: ZNHVIJAGMFQGMS-IHPCNDPISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to DPP4
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 424.48, ALogP 1.47, HBA 6, HBD 1, PSA 96.83, QED 0.67
Compound (SMILES): CC(=O)N[C@H]1CC[C@H]([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)CC1
InChIKey: SKDRZSHABLSPEY-PSWFKFNGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 313.42, ALogP 1.22, HBA 3, HBD 2, PSA 75.43, QED 0.82
Compound (SMILES): C[C@@H](C1CCC(c2ccc(F)cc2)CC1)[C@H](N)C(=O)N1CC[C@](C)(F)C1
InChIKey: BKZNLTGYHSYTIZ-YRJIXQRISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 364.48, ALogP 4.02, HBA 2, HBD 1, PSA 46.33, QED 0.88
Compound (SMILES): C[C@@H](C1CCC(c2cccnc2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: DBPRQFOGZMRFRJ-GIOUXUJVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 351.44, ALogP 3.19, HBA 3, HBD 1, PSA 59.22, QED 0.91
Compound (SMILES): C[C@@H](C1CCC(c2cccc3ncnn23)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: KNWLGOHITUGUED-HKLFFYFNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 391.47, ALogP 2.83, HBA 5, HBD 1, PSA 76.52, QED 0.87
Compound (SMILES): Nc1ccccc1NC(=O)c1cccnc1
InChIKey: CEZRXCCXPZWXNX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 213.24, ALogP 1.92, HBA 3, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): CN(CCN(C)c1ccc(C(=O)Nc2ccccc2N)cn1)C(=O)OCc1ccccc1
InChIKey: KHMXTAUMNPXBLU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 433.51, ALogP 3.62, HBA 6, HBD 2, PSA 100.79, QED 0.53
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(N2CCN(C(=O)OCc3ccccc3)CC2)nc1
InChIKey: OSZWAWBQXOYVIL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 431.5, ALogP 3.37, HBA 6, HBD 2, PSA 100.79, QED 0.6
Compound (SMILES): C[C@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1
InChIKey: PNEGBXZINZQGAL-LBPRGKRZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 311.39, ALogP 1.71, HBA 5, HBD 3, PSA 83.28, QED 0.75
Compound (SMILES): CC(C)[C@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1
InChIKey: SHBXKOTUHGTWFH-QGZVFWFLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 339.44, ALogP 2.35, HBA 5, HBD 3, PSA 83.28, QED 0.74
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(N2CCN[C@@H](Cc3ccccc3)C2)nc1
InChIKey: PTVZDUFMTBZMOQ-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 387.49, ALogP 2.94, HBA 5, HBD 3, PSA 83.28, QED 0.59
Compound (SMILES): C[C@@H]1CN[C@@H](C)CN1c1ccc(C(=O)Nc2ccccc2N)cn1
InChIKey: ANPNLYORXLWUEY-QWHCGFSZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 325.42, ALogP 2.1, HBA 5, HBD 3, PSA 83.28, QED 0.75
Compound (SMILES): CC1(C)CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1
InChIKey: KCQLMWYKYXFKLS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 325.42, ALogP 2.1, HBA 5, HBD 3, PSA 83.28, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)C[C@H](C)N1
InChIKey: HKZPHZQYERFYSY-BETUJISGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 325.42, ALogP 2.1, HBA 5, HBD 3, PSA 83.28, QED 0.75
Compound (SMILES): C[C@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)OC(C)(C)C
InChIKey: KEYOAKKXPZMDPA-HNNXBMFYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 411.51, ALogP 3.36, HBA 6, HBD 2, PSA 100.79, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)Nc3ccccc3N)cn2)C[C@@H]1Cc1ccccc1
InChIKey: SBYJHVGMTXPAPN-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 487.6, ALogP 4.58, HBA 6, HBD 2, PSA 100.79, QED 0.51
Compound (SMILES): C[C@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)OCc1ccccc1
InChIKey: UQKHQHYWAJFGDY-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 445.52, ALogP 3.76, HBA 6, HBD 2, PSA 100.79, QED 0.58
Compound (SMILES): C[C@@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)OCc1ccccc1
InChIKey: UQKHQHYWAJFGDY-GOSISDBHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 445.52, ALogP 3.76, HBA 6, HBD 2, PSA 100.79, QED 0.58
Compound (SMILES): CC1(C)CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)OCc1ccccc1
InChIKey: GBEIUHNUUHRNCA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 459.55, ALogP 4.15, HBA 6, HBD 2, PSA 100.79, QED 0.56
Compound (SMILES): C[C@@H]1CN(C(=O)OCc2ccccc2)[C@@H](C)CN1c1ccc(C(=O)Nc2ccccc2N)cn1
InChIKey: VQMYVDSNYDTMBL-MOPGFXCFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 459.55, ALogP 4.15, HBA 6, HBD 2, PSA 100.79, QED 0.56
Compound (SMILES): CC(C)[C@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)OCc1ccccc1
InChIKey: ODQLPXAVIACQSB-XMMPIXPASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 473.58, ALogP 4.4, HBA 6, HBD 2, PSA 100.79, QED 0.51
Compound (SMILES): CC1(C)CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)CCc1ccccc1
InChIKey: JUBRJPWICBZPRC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 457.58, ALogP 3.98, HBA 5, HBD 2, PSA 91.56, QED 0.55
Compound (SMILES): CC1(C)CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1S(=O)(=O)c1ccccc1
InChIKey: FRQWGCYGKCXMKM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 465.58, ALogP 3.21, HBA 6, HBD 2, PSA 108.63, QED 0.56
Compound (SMILES): C[C@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)Nc1ccccc1
InChIKey: GQGFFOCBPUYUGS-KRWDZBQOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 430.51, ALogP 3.66, HBA 5, HBD 3, PSA 103.59, QED 0.55
Compound (SMILES): C[C@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)NCc1ccccc1
InChIKey: SSCIWSPSOGTVBY-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 444.54, ALogP 3.34, HBA 5, HBD 3, PSA 103.59, QED 0.52
Compound (SMILES): COc1ccc(CNC(=O)N2CCN(c3ccc(C(=O)Nc4ccccc4N)cn3)C[C@@H]2C)cc1
InChIKey: LHWPZYSKWCXXAY-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 474.57, ALogP 3.35, HBA 6, HBD 3, PSA 112.82, QED 0.47
Compound (SMILES): C[C@@H](NC(=O)N1CCN(c2ccc(C(=O)Nc3ccccc3N)cn2)C[C@@H]1C)c1ccccc1
InChIKey: LOWBZEZKDPHGMC-RBUKOAKNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 458.57, ALogP 3.9, HBA 5, HBD 3, PSA 103.59, QED 0.5
Compound (SMILES): C[C@H](NC(=O)N1CCN(c2ccc(C(=O)Nc3ccccc3N)cn2)C[C@@H]1C)c1ccccc1
InChIKey: LOWBZEZKDPHGMC-OALUTQOASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 458.57, ALogP 3.9, HBA 5, HBD 3, PSA 103.59, QED 0.5
Compound (SMILES): C[C@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)NCCc1ccccc1
InChIKey: BEDUCXOCHYBRSP-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 458.57, ALogP 3.38, HBA 5, HBD 3, PSA 103.59, QED 0.49
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(N2CC3CC2CN3)nc1
InChIKey: WDPBIGFWZKRZAX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 309.37, ALogP 1.47, HBA 5, HBD 3, PSA 83.28, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N1CC2CC1CN2c1ccc(C(=O)Nc2ccccc2N)cn1
InChIKey: UTOCHVQYFHVRKO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 409.49, ALogP 3.11, HBA 6, HBD 2, PSA 100.79, QED 0.76
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(N2CC3CC2CN3C(=O)OCc2ccccc2)nc1
InChIKey: OXLARPQZCNUZOE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 443.51, ALogP 3.52, HBA 6, HBD 2, PSA 100.79, QED 0.59
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(N2CC3CC2CN3Cc2ccccc2)nc1
InChIKey: PBMKYZTWPXOURJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 399.5, ALogP 3.38, HBA 5, HBD 2, PSA 74.49, QED 0.64
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(N2CC3CC2CN3C(=O)CCc2ccccc2)nc1
InChIKey: OZIQEHMZAWLRBB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 441.54, ALogP 3.34, HBA 5, HBD 2, PSA 91.56, QED 0.57
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(N2CC3CC2CN3c2ccc(Cl)cc2)nc1
InChIKey: VXLCATWCUQGGAQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 419.92, ALogP 4.04, HBA 5, HBD 2, PSA 74.49, QED 0.62
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(N2CC3CC2CN3c2ccc(F)cc2)nc1
InChIKey: OJUBJVRKXUPGAK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 403.46, ALogP 3.52, HBA 5, HBD 2, PSA 74.49, QED 0.65
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(N2CC3CCC2CN3)nc1
InChIKey: COKQLUIWYKVRQD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 323.4, ALogP 1.86, HBA 5, HBD 3, PSA 83.28, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N1CC2CCC1CN2c1ccc(C(=O)Nc2ccccc2N)cn1
InChIKey: GYINZFUSDQBGNV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 423.52, ALogP 3.5, HBA 6, HBD 2, PSA 100.79, QED 0.73
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(N2CC3CCC2CN3C(=O)OCc2ccccc2)nc1
InChIKey: AEXQMISWMRDZML-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 457.53, ALogP 3.91, HBA 6, HBD 2, PSA 100.79, QED 0.56
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(N2CC3CCC2CN3C(=O)OCc2cccnc2)nc1
InChIKey: JTVSLLQVFNPZEK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 458.52, ALogP 3.3, HBA 7, HBD 2, PSA 113.68, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)N1C2CCC1CN(c1ccc(C(=O)Nc3ccccc3N)cn1)C2
InChIKey: YCAXAMGLAZSIOJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 423.52, ALogP 3.5, HBA 6, HBD 2, PSA 100.79, QED 0.73
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(N2CC3CCC(C2)N3C(=O)OCc2ccccc2)nc1
InChIKey: JSIUIABSNRSYTH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 457.53, ALogP 3.91, HBA 6, HBD 2, PSA 100.79, QED 0.56
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(N2CCN3CCCCC3C2)nc1
InChIKey: AHCWVEIHIWKIES-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 351.45, ALogP 2.59, HBA 5, HBD 2, PSA 74.49, QED 0.83
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(N2CCn3c(-c4ccccc4)cnc3C2)nc1
InChIKey: QAEUSKYACLQZEH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 410.48, ALogP 3.8, HBA 6, HBD 2, PSA 89.07, QED 0.5
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(N2CCn3c(Cc4ccccc4)cnc3C2)nc1
InChIKey: JEQVJDUQDHIWNV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 424.51, ALogP 3.72, HBA 6, HBD 2, PSA 89.07, QED 0.48
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(N2CCN(C(=O)OCc3ccccc3)C3CCC32)nc1
InChIKey: NIMMJDRNXJLBNG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 457.53, ALogP 3.91, HBA 6, HBD 2, PSA 100.79, QED 0.56
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@@H](c2cccc3ncnn32)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: ZPWDKZWKUOYOHA-MHZKCTCGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 430.53, ALogP 1.61, HBA 6, HBD 1, PSA 96.83, QED 0.78
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(N2CCN(C(=O)OCc3ccccc3)c3ccccc32)nc1
InChIKey: ZKOHYOKCGLLGBF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 479.54, ALogP 5.21, HBA 6, HBD 2, PSA 100.79, QED 0.38
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@H](c2cccc3ncnn32)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: ZPWDKZWKUOYOHA-UKSSEWCLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 430.53, ALogP 1.61, HBA 6, HBD 1, PSA 96.83, QED 0.78
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@@H](c2cccc3ncnn32)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: BGSCYJBANJLMBU-QXGSTGNESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 448.52, ALogP 1.9, HBA 6, HBD 1, PSA 96.83, QED 0.75
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@H](c2cccc3ncnn32)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: BGSCYJBANJLMBU-LNMJFAINSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of dipeptidyl peptidase 4 (unknown origin)
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 448.52, ALogP 1.9, HBA 6, HBD 1, PSA 96.83, QED 0.75
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1C[C@@H](CCCCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: MZBFKSCMIOVNQI-JQMCXUQFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human androgen receptor expressed in CHOK1 cells
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 620.78, ALogP 9.37, HBA 3, HBD 2, PSA 74.6, QED 0.15
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1C[C@@H](CCCCCCCCCC(=O)O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: GEBZVFIRTDLBNY-VPOZCLCWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human androgen receptor expressed in CHOK1 cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 460.7, ALogP 6.78, HBA 3, HBD 2, PSA 74.6, QED 0.35
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1C[C@@H](CCCCCCCC(=O)O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: QGWKCCSGOXJJRG-IBTVHNEASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human androgen receptor expressed in CHOK1 cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 432.65, ALogP 6, HBA 3, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): COc1cc([C@H]2CC[C@@H]([C@H](C(=O)N(C)C)[C@H](N)C(=O)N3CCC(F)(F)C3)CC2)nc(OC)n1
InChIKey: JXNWDCSITWNCHN-DACLVMHWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 469.53, ALogP 1.67, HBA 7, HBD 1, PSA 110.88, QED 0.65
Compound (SMILES): CN(C)C(=O)CCCCCCC[C@@H]1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: YBXZQBHFQDJRHM-VPOZCLCWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human androgen receptor expressed in CHOK1 cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 459.72, ALogP 6, HBA 3, HBD 1, PSA 57.61, QED 0.45
Compound (SMILES): COc1cc([C@H]2CC[C@H]([C@H](C(=O)N(C)C)[C@H](N)C(=O)N3CCC(F)(F)C3)CC2)nc(OC)n1
InChIKey: JXNWDCSITWNCHN-USJZOSNVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 469.53, ALogP 1.67, HBA 7, HBD 1, PSA 110.88, QED 0.65
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](CCCCCCCCCC(=O)O)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: BSSPMKMXKJHGDJ-IUTKNCLFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human androgen receptor expressed in CHOK1 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 472.71, ALogP 7.09, HBA 3, HBD 2, PSA 74.6, QED 0.33
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](CCCc1ccc(OCCC(=O)O)cc1)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: SNRZNTGHDVJRHR-LFIWHKQASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human androgen receptor expressed in CHOK1 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 508.7, ALogP 6.37, HBA 4, HBD 2, PSA 83.83, QED 0.43
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](CCCc1ccc(OCCCC(=O)O)cc1)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: NWKRMEZWHXLGSD-BWVJFWLASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human androgen receptor expressed in CHOK1 cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 522.73, ALogP 6.76, HBA 4, HBD 2, PSA 83.83, QED 0.35
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](CCCc1ccc(OCCCCC(=O)O)cc1)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: IYUXJZRXVUEXON-IZHYOYPJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human androgen receptor expressed in CHOK1 cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 536.75, ALogP 7.15, HBA 4, HBD 2, PSA 83.83, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c2ccc(Cl)cc2)cc1
InChIKey: VEDVEKFPKZGQRZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 435.91, ALogP 4.51, HBA 5, HBD 1, PSA 75.43, QED 0.55
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](CCCc1cccc(OCCCC(=O)O)c1)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: NPWORNVKPZMEQN-BWVJFWLASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone induced transcriptional activity by reporter gene assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 522.73, ALogP 6.76, HBA 4, HBD 2, PSA 83.83, QED 0.35
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@@H](c2ccc(F)cc2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: ZVYHUXGREFPCKG-FXECBMLZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 425.5, ALogP 3, HBA 3, HBD 1, PSA 66.64, QED 0.79
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](CCCCc1ccc(OCCCC(=O)O)cc1)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: SPCYCJNZYDPFON-IZHYOYPJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone induced transcriptional activity by reporter gene assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 536.75, ALogP 7.15, HBA 4, HBD 2, PSA 83.83, QED 0.31
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](CCCCc1ccc(OCCCCC(=O)O)cc1)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: MWPXCGLTPNZTJF-REVLSQPZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human androgen receptor expressed in CHOK1 cells
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 550.78, ALogP 7.54, HBA 4, HBD 2, PSA 83.83, QED 0.28
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@H](c2ccc(F)cc2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: ZVYHUXGREFPCKG-CBVHJVASSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 425.5, ALogP 3, HBA 3, HBD 1, PSA 66.64, QED 0.79
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@@H](c2ccc3ncnn3c2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: JNAZOMVWUGPITI-QXGSTGNESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 448.52, ALogP 1.9, HBA 6, HBD 1, PSA 96.83, QED 0.75
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](CCCCc1ccc(OCCCCCC(=O)O)cc1)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: ZAJTZVLPUGMDSS-JMCVDYJPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone induced transcriptional activity by reporter gene assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 564.81, ALogP 7.93, HBA 4, HBD 2, PSA 83.83, QED 0.25
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@H](c2ccc3ncnn3c2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: JNAZOMVWUGPITI-LNMJFAINSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 448.52, ALogP 1.9, HBA 6, HBD 1, PSA 96.83, QED 0.75
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](CCCCc1cccc(OCCCC(=O)O)c1)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: IHBSVQHHJXJVFU-IZHYOYPJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human androgen receptor expressed in CHOK1 cells
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 536.75, ALogP 7.15, HBA 4, HBD 2, PSA 83.83, QED 0.31
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@@H](C2CCc3ncnn3C2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: LWSSLJBOFVYJKZ-XIEOWMODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 452.55, ALogP 1.55, HBA 6, HBD 1, PSA 97.35, QED 0.73
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](CCCCc1cccc(OCCCCC(=O)O)c1)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: RNGHYTRGQNNNIZ-REVLSQPZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human androgen receptor expressed in CHOK1 cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 550.78, ALogP 7.54, HBA 4, HBD 2, PSA 83.83, QED 0.28
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@H](C2CCc3ncnn3C2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: LWSSLJBOFVYJKZ-JVLJSLFSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 452.55, ALogP 1.55, HBA 6, HBD 1, PSA 97.35, QED 0.73
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](CCCCc1cccc(OCCCCCC(=O)O)c1)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: IRKGLBGBAVTZER-JMCVDYJPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human androgen receptor expressed in CHOK1 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 564.81, ALogP 7.93, HBA 4, HBD 2, PSA 83.83, QED 0.25
Compound (SMILES): Cc1ccc(C2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC(=O)O)cc1
InChIKey: KMSZQEXMNVZOPT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 385.8, ALogP 3.31, HBA 4, HBD 2, PSA 94.91, QED 0.77
Compound (SMILES): COc1ccc(OC)c(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)C2c2ccc(Cl)cc2)c1
InChIKey: NPUZWSRSWJXSIL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 487.94, ALogP 4.58, HBA 6, HBD 2, PSA 113.37, QED 0.35
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)C2c2ccc(Br)cc2)cc1OC
InChIKey: UJBWRGSHGTTWGX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 522.4, ALogP 5.29, HBA 5, HBD 1, PSA 76.07, QED 0.41
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC
InChIKey: QUTURZRMMJZCGE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 562.34, ALogP 6.27, HBA 5, HBD 1, PSA 76.07, QED 0.36
Compound (SMILES): CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)C2c2ccc(O)c(OC)c2)cc1
InChIKey: WHDCDTIKZVGXJP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 452.49, ALogP 4.04, HBA 8, HBD 2, PSA 109.19, QED 0.52
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cc(C(C)(C)C)on2)cc1OC
InChIKey: AESVAWGOAHQLGM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 541.4, ALogP 5.53, HBA 7, HBD 1, PSA 102.1, QED 0.41