lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): SCc1ccc(-c2cccnc2)o1
InChIKey: GLMNDKCXHHOKIQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 191.25, ALogP 2.77, HBA 3, HBD 1, PSA 26.03, QED 0.74
Compound (SMILES): CSCc1ccc(-c2cccnc2)o1
InChIKey: QSLAHFFHHYZNQL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: Ki = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 205.28, ALogP 3.2, HBA 3, HBD 0, PSA 26.03, QED 0.77
Compound (SMILES): COc1cccc(-c2ccccc2)c1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: AFUDWLGGLABPSJ-FYZYNONXSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 391.47, ALogP 4.17, HBA 5, HBD 1, PSA 48.95, QED 0.58
Compound (SMILES): c1cncc(-c2ccc(C3SCCS3)o2)c1
InChIKey: UITMTMQMFFBLFB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 249.36, ALogP 3.82, HBA 4, HBD 0, PSA 26.03, QED 0.81
Compound (SMILES): NCc1ccc(-c2ccccc2)o1
InChIKey: HQHHWOJYOUTZHZ-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of human CYP2E1
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 173.21, ALogP 2.41, HBA 2, HBD 1, PSA 39.16, QED 0.76
Compound (SMILES): COc1ccc(/C=C/c2cccc(OC)c2)cc1
InChIKey: PMVLDTCOUSZSHN-VOTSOKGWSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition Assay: The actual target(s) whereby the most active substituted trans-stilbenes inhibit the TNFα-induced activation of NF-κB remains to be identified. Resveratrol has been shown to suppress the TNF-induced phosphorylation and nuclear translocation of the p65 subunit of NF-κB.38 Both IKKα and IKKβ are able to catalyze the phosphorylation of p65, although through different signaling pathways,39 and are potential targets. Likewise, one or more of the kinases that activate IKK by phosphorylation, in response to TNFα or to the numerous other activators of NF-κB,35 may be the targets.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 240.3, ALogP 3.87, HBA 2, HBD 0, PSA 18.46, QED 0.76
Compound (SMILES): COc1ccc(-c2ccccc2)cc1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: JHHAAVCPJVMVLF-BDQAORGHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 391.47, ALogP 4.17, HBA 5, HBD 1, PSA 48.95, QED 0.58
Compound (SMILES): NCc1ccc(-c2ccccc2)s1
InChIKey: PKRPFYKLLXGKDE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 189.28, ALogP 2.87, HBA 2, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): c1ccc(-c2ccsc2)cc1
InChIKey: ZDQZVKVIYAPRON-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 160.24, ALogP 3.42, HBA 1, HBD 0, PSA 0, QED 0.6
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1Br
InChIKey: LEODOYNQKMXKRC-UAKXSSHOSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 483.06, ALogP -1.86, HBA 10, HBD 6, PSA 217.84, QED 0.25
Compound (SMILES): COc1cc(-c2ccccc2)ccc1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: ZHJBQCNJMQLLPC-BDQAORGHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 391.47, ALogP 4.17, HBA 5, HBD 1, PSA 48.95, QED 0.58
Compound (SMILES): Cc1csc(-c2cccnc2)n1
InChIKey: MOUXQYCTQDNCAQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: Ki = 51500 nM (pChEMBL 4.289999961853027)
Descriptors: MW 176.24, ALogP 2.51, HBA 3, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): c1cncc(-c2cc[nH]n2)c1
InChIKey: JJLMOUMOJSUSSX-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 145.17, ALogP 1.47, HBA 2, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): COc1ccc2ccccc2c1OCCNC[C@H]1COc2cc3c(cc2O1)CCCC3.Cl
InChIKey: BXAUNYRCMJYSAD-BOXHHOBZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 419.52, ALogP 4.54, HBA 5, HBD 1, PSA 48.95, QED 0.57
Compound (SMILES): NCc1cc(-c2cccnc2)n[nH]1
InChIKey: OTHCSWRZZBYQIQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: Ki = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 174.21, ALogP 0.93, HBA 3, HBD 2, PSA 67.59, QED 0.71
Compound (SMILES): NCc1cc(-c2cccnc2)no1
InChIKey: HQTBIZDUNOAXTD-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 175.19, ALogP 1.2, HBA 4, HBD 1, PSA 64.94, QED 0.74
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=S)[nH]1
InChIKey: KHYOUGAATNYCAZ-XVFCMESISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in 1321N1 cells assessed as stimulation of phospholipase C
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 500.21, ALogP -1.13, HBA 12, HBD 7, PSA 247.3, QED 0.16
Compound (SMILES): CO[C@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-QHCPKHFHSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl T315I mutant (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: KAHMEWANVDFFCQ-UQKRIMTDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 2.455 nM (pChEMBL 8.609999656677246)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): COc1cccc(-c2ccccc2)c1OCCNC[C@@H]1COc2ccccc2O1.Cl
InChIKey: AFUDWLGGLABPSJ-FSRHSHDFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 391.47, ALogP 4.17, HBA 5, HBD 1, PSA 48.95, QED 0.58
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2ccccc2O1.Cl
InChIKey: KAHMEWANVDFFCQ-PFEQFJNWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): COc1ccc(-c2ccccc2)cc1OCCNC[C@@H]1COc2ccccc2O1.Cl
InChIKey: JHHAAVCPJVMVLF-VEIFNGETSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 391.47, ALogP 4.17, HBA 5, HBD 1, PSA 48.95, QED 0.58
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1Br
InChIKey: IWFHOSULCAJGRM-UAKXSSHOSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 563.04, ALogP -1.74, HBA 12, HBD 7, PSA 264.37, QED 0.17
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2cc3ccccc3cc2O1.Cl
InChIKey: FVVZSOKZMFBYMX-FERBBOLQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 395.46, ALogP 3.67, HBA 6, HBD 1, PSA 58.18, QED 0.59
Compound (SMILES): COc1cc(-c2ccccc2)ccc1OCCNC[C@@H]1COc2ccccc2O1.Cl
InChIKey: ZHJBQCNJMQLLPC-VEIFNGETSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 391.47, ALogP 4.17, HBA 5, HBD 1, PSA 48.95, QED 0.58
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2cc3ccccc3cc2O1.Cl
InChIKey: FVVZSOKZMFBYMX-GMUIIQOCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 395.46, ALogP 3.67, HBA 6, HBD 1, PSA 58.18, QED 0.59
Compound (SMILES): COc1ccc2ccccc2c1OCCNC[C@@H]1COc2cc3c(cc2O1)CCCC3.Cl
InChIKey: BXAUNYRCMJYSAD-ZMBIFBSDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 419.52, ALogP 4.54, HBA 5, HBD 1, PSA 48.95, QED 0.57
Compound (SMILES): COc1ccc2ccccc2c1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: JQLOQIYDEYNBTQ-LMOVPXPDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 365.43, ALogP 3.66, HBA 5, HBD 1, PSA 48.95, QED 0.65
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@H]4CCCC)CC[C@@H]23)C[C@@H](O)[C@H](C)[C@@H]1O
InChIKey: MOILCHAIWOKCMX-PTIQDJESSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against 1-alpha,25-dihydroxy vitamin D3-induced HL60 cell differentiation by NBT reduction method
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 496.73, ALogP 6.69, HBA 4, HBD 2, PSA 66.76, QED 0.3
Compound (SMILES): COc1ccc2ccccc2c1OCCNC[C@@H]1COc2ccccc2O1.Cl
InChIKey: JQLOQIYDEYNBTQ-UNTBIKODSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 365.43, ALogP 3.66, HBA 5, HBD 1, PSA 48.95, QED 0.65
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2cc3c(cc2O1)CCCC3.Cl
InChIKey: KHWJVDNWRQSROE-GMUIIQOCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 399.49, ALogP 3.39, HBA 6, HBD 1, PSA 58.18, QED 0.69
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(Cc1cc(C(=O)O)cs1)C[C@H]2c1ccc(C#N)cc1
InChIKey: NXNKJLOEGWSJGI-BKMJKUGQSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Mus musculus
UniProt: P24063
Assay: Inhibition of LFA1-mediated adhesion of C57BL/6 mouse T cells to ICAM1-expressing TNF-alpha-activated mouse b.END3 cells by calcein-AM staining-based fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 555.44, ALogP 5.06, HBA 6, HBD 1, PSA 104.95, QED 0.44
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Oc2ccccc2)cc1
InChIKey: QDWSVWMOWVHELW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK-1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 384.46, ALogP 3.47, HBA 7, HBD 4, PSA 112.99, QED 0.37
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1)C1CC1
InChIKey: RDTDWGQDFJPTPD-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of Bmx
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 413.4, ALogP 5.33, HBA 5, HBD 3, PSA 78.94, QED 0.51
Compound (SMILES): O=C(Nc1cccc(Nc2cc(Nc3cccc(C(F)(F)F)c3)ncn2)c1)C1CC1
InChIKey: YOHYSYJDKVYCJI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 413.4, ALogP 5.33, HBA 5, HBD 3, PSA 78.94, QED 0.51
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIKey: JLBXEVHWZFQSBL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 563.63, ALogP 3.9, HBA 9, HBD 4, PSA 137.52, QED 0.19
Compound (SMILES): CCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)c2cc1OC
InChIKey: HOHHMYNNRAVKQB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 537.6, ALogP 3.51, HBA 9, HBD 4, PSA 137.52, QED 0.18
Compound (SMILES): CCCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)c2cc1OC
InChIKey: JCXULQAGBNATOH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 551.62, ALogP 3.9, HBA 9, HBD 4, PSA 137.52, QED 0.16
Compound (SMILES): CCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)c2cc1OC
InChIKey: YOZAGBCKIMCHID-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Aurora B
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 555.59, ALogP 3.65, HBA 9, HBD 4, PSA 137.52, QED 0.17
Compound (SMILES): CCCN(CCO)CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)c2cc1OC
InChIKey: ARQPPPCSTGSCQR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: activity against the human ether-a-go-go-related gene (hERG)-encoded potassium channel was determined using conventional or automated whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 569.61, ALogP 4.04, HBA 9, HBD 4, PSA 137.52, QED 0.16
Compound (SMILES): COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN(CCO)CC(C)C
InChIKey: GTEPNHLYGWAOMI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 583.64, ALogP 4.28, HBA 9, HBD 4, PSA 137.52, QED 0.15
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2c1
InChIKey: CNWZWPQCJCOBHA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 525.56, ALogP 3.64, HBA 8, HBD 4, PSA 128.29, QED 0.19
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
InChIKey: QYZOGCMHVIGURT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding constant for DYRK1A kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 507.57, ALogP 3.5, HBA 8, HBD 4, PSA 128.29, QED 0.2
Compound (SMILES): CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O
InChIKey: GBJVVSCPOBPEIT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 587.55, ALogP 3.62, HBA 9, HBD 5, PSA 174.82, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: ORTCEQUUKXOFAE-IAUCWQFXSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Displacement of fluorescent-ARC-1063 from His6-tagged recombinant human ROCK2 by luminescence intensity assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1330.54
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccn(C5CCCCC5)c4n3)cc2)CC1
InChIKey: NHWDCHTVLMYOHN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 390.54, ALogP 4.43, HBA 6, HBD 1, PSA 49.22, QED 0.71
Compound (SMILES): CCCc1cc(N)c2cc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: MXYWRAMYWAFZNP-IZZDOVSWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Stimulation of IP3-coupled mobilization of calcium in HEK293 cells expressing MCH-R1
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 399.42, ALogP 5.44, HBA 3, HBD 2, PSA 68.01, QED 0.56
Compound (SMILES): CCN(CC)Cc1ccc2c(c1)CC[C@H](N1CCN(CCc3ccc(F)cc3)CC1=O)C2
InChIKey: XWZAXTGZXFCRFU-SANMLTNESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of MCHR1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 437.6, ALogP 3.91, HBA 3, HBD 0, PSA 26.79, QED 0.63
Compound (SMILES): O=C(NC1CCN(C2CCc3cc4c(cc32)OCO4)CC1)c1cc(=O)c2cc(F)ccc2o1
InChIKey: BMVVLXNEZZJMOQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-MCH from MCH-R1 expressed in IMR-32 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 450.47, ALogP 3.54, HBA 6, HBD 1, PSA 81.01, QED 0.66
Compound (SMILES): CN(C)C(=O)[C@@H]1CCCN1Cc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(-c3ccc(F)cc3)cc1)C2
InChIKey: OEUKDGTYEZUHLE-KYJUHHDHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-R1 expressed in HEK293 cells
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 513.66, ALogP 5.17, HBA 3, HBD 0, PSA 43.86, QED 0.46
Compound (SMILES): CN(CC(=O)N(C)C)Cc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(-c3ccc(F)cc3)cc1)C2
InChIKey: JWTBNTCDSNQIDW-NDEPHWFRSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 487.62, ALogP 4.64, HBA 3, HBD 0, PSA 43.86, QED 0.49
Compound (SMILES): CN(C)Cc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(-c3ccccn3)cc1)C2
InChIKey: NMZKSRUUENLYFV-DEOSSOPVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 399.54, ALogP 4.44, HBA 3, HBD 0, PSA 36.44, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(N1CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC1)CC2
InChIKey: PHWDAICGTWFRGW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-MCH from MCH-R1 expressed in IMR-32 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463.51, ALogP 3.77, HBA 5, HBD 2, PSA 91.65, QED 0.61
Compound (SMILES): Cc1nc(N2CCCC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: MXDQNCXNQJMIEH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from MCH-R1 expressing cell membranes
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 396.88, ALogP 4.21, HBA 5, HBD 1, PSA 67.35, QED 0.7
Compound (SMILES): CN(C)CCN(C)c1nc2ccc(NC(=O)COc3ccc(C(F)(F)F)cc3)cc2n1C
InChIKey: KMPCTCXLXOJTGD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Inhibition of MCH-R2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 449.48, ALogP 3.61, HBA 6, HBD 1, PSA 62.63, QED 0.57
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)NO)C(=O)NCCc3c(-c4ccccc4)[nH]c4ccccc34)c2c1
InChIKey: VBWCMILVHANAGG-YTTGMZPUSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (mean IC50)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 623.75, ALogP 5.48, HBA 5, HBD 6, PSA 148.34, QED 0.05
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)C1CCCCN1C)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: MVGAXXKEFDOLGL-AIBWNMTMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (mean IC50)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 470.64, ALogP 4.26, HBA 6, HBD 2, PSA 91.4, QED 0.48
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: MFFMDFFZMYYVKS-SECBINFHSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): N[C@@H](CC(=O)N1CCCNC(=O)C1)Cc1cc(F)c(F)cc1F
InChIKey: NAFBUDKJGZAEGU-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 329.32, ALogP 0.71, HBA 3, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)c(OC)c1OC
InChIKey: ROILUYIDWRVROQ-AWEZNQCLSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: In vitro inhibition of FAP, seprase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 418.49, ALogP 1.92, HBA 7, HBD 2, PSA 112.92, QED 0.63
Compound (SMILES): CC(C)(CC(=O)Nc1ccc(-c2ccccc2)cc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: AOYYAWFDWQGJIA-NRFANRHFSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: In vitro inhibition of FAP, seprase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.51, ALogP 3.56, HBA 4, HBD 2, PSA 85.23, QED 0.74
Compound (SMILES): CC(C)(CC(=O)NCCc1ccccc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: OPBBRCPIAQEJGQ-KRWDZBQOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: In vitro inhibition of FAP, seprase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 356.47, ALogP 1.62, HBA 4, HBD 2, PSA 85.23, QED 0.74
Compound (SMILES): CC(C)(CC(=O)NC(C)(C)Cc1ccccc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: IZOIMXMOBNBUMA-SFHVURJKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: In vitro inhibition of FAP, seprase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 384.52, ALogP 2.4, HBA 4, HBD 2, PSA 85.23, QED 0.72
Compound (SMILES): Cc1ccc(CCNC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cc1
InChIKey: DYYDZTBQDOFGJZ-SFHVURJKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: In vitro inhibition of FAP, seprase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 370.5, ALogP 1.93, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): CC(C)(CC(=O)NCCc1ccc(C(F)(F)F)cc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: GLFUCIOFZYEYML-KRWDZBQOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: In vitro inhibition of FAP, seprase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 424.47, ALogP 2.64, HBA 4, HBD 2, PSA 85.23, QED 0.67
Compound (SMILES): CC(C)(CC(=O)NCCc1cccc(C(F)(F)F)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: IGYHSDWPUFRCJU-KRWDZBQOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: In vitro inhibition of FAP, seprase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 424.47, ALogP 2.64, HBA 4, HBD 2, PSA 85.23, QED 0.67
Compound (SMILES): CC(C)(CC(=O)NCCc1ccccc1C(F)(F)F)NCC(=O)N1CCC[C@H]1C#N
InChIKey: BGHNBOJZMBUCGP-INIZCTEOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: In vitro inhibition of FAP, seprase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 424.47, ALogP 2.64, HBA 4, HBD 2, PSA 85.23, QED 0.67
Compound (SMILES): COc1ccc(CCNC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cc1OC
InChIKey: HDAROEOKOYDDTM-KRWDZBQOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: In vitro inhibition of FAP, seprase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 416.52, ALogP 1.64, HBA 6, HBD 2, PSA 103.69, QED 0.6
Compound (SMILES): CC(C)(CC(=O)NCCc1ccc(Cl)c(Cl)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: AIIBJXVJEZDHSD-HNNXBMFYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: In vitro inhibition of FAP, seprase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 425.36, ALogP 2.92, HBA 4, HBD 2, PSA 85.23, QED 0.67
Compound (SMILES): CC(C)(CC(=O)NCCc1ccccn1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: BTCJSOFYQQCEIJ-INIZCTEOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: In vitro inhibition of FAP, seprase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 357.46, ALogP 1.01, HBA 5, HBD 2, PSA 98.12, QED 0.72
Compound (SMILES): O=C(NCC(=O)N1CCC[C@H]1B(O)O)C1CCCCC1
InChIKey: BDSCRXMWRYZJKF-NSHDSACASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory constant against FAP
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 282.15
Compound (SMILES): CC(=O)N[C@H](C)C(=O)N1CCC[C@H]1B(O)O
InChIKey: METFGSCNIQTFJC-SVRRBLITSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory constant against FAP
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 228.06
Compound (SMILES): O=C1c2ccccc2CN1CC(=O)N1CCC[C@H]1B(O)O
InChIKey: SJCJCRMVAKSLPL-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant His-tagged DPP2 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.11
Compound (SMILES): CC(C)(CC(=O)NCc1ccccc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: VCMMBKWGNSTLBG-INIZCTEOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: In vitro inhibition of FAP, seprase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 342.44, ALogP 1.58, HBA 4, HBD 2, PSA 85.23, QED 0.79
Compound (SMILES): CC(C)(CC(=O)NCc1ccc(C(F)(F)F)cc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: FKTSFSUHGOSLQX-INIZCTEOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: In vitro inhibition of FAP, seprase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.44, ALogP 2.59, HBA 4, HBD 2, PSA 85.23, QED 0.72
Compound (SMILES): CC(C)(CC(=O)Nc1ccccc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: PPSRGAZIBYECDN-HNNXBMFYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: In vitro inhibition of FAP, seprase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 328.42, ALogP 1.9, HBA 4, HBD 2, PSA 85.23, QED 0.84
Compound (SMILES): CC(C)(CC(=O)Nc1ccc(F)cc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: OCUFROZKYDZPGE-HNNXBMFYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: In vitro inhibition of FAP, seprase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 346.41, ALogP 2.04, HBA 4, HBD 2, PSA 85.23, QED 0.83
Compound (SMILES): CC(C)(CC(=O)NCc1ccccn1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: FHJSSEWJYWGWCR-HNNXBMFYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: In vitro inhibition of FAP, seprase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 343.43, ALogP 0.97, HBA 5, HBD 2, PSA 98.12, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cc1
InChIKey: ZTUSJFLWBNPCAB-HNNXBMFYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: In vitro inhibition of FAP, seprase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 358.44, ALogP 1.91, HBA 5, HBD 2, PSA 94.46, QED 0.78
Compound (SMILES): CC(C)(CC(=O)Nc1ccc(F)c(F)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: HJQKWLJGFRSTEK-ZDUSSCGKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: In vitro inhibition of FAP, seprase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 364.4, ALogP 2.18, HBA 4, HBD 2, PSA 85.23, QED 0.81
Compound (SMILES): C[C@H](CC(=O)NC(C)(C)c1ccccc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: QVLODQGODKAXNO-WBVHZDCISA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: In vitro inhibition of FAP, seprase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 356.47, ALogP 1.92, HBA 4, HBD 2, PSA 85.23, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cc1C
InChIKey: DPRHOFRTDANSFY-KRWDZBQOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: In vitro inhibition of FAP, seprase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 356.47, ALogP 2.51, HBA 4, HBD 2, PSA 85.23, QED 0.82
Compound (SMILES): COc1ccc(NC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cc1OC
InChIKey: WREGAGBMMHFZHU-HNNXBMFYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: In vitro inhibition of FAP, seprase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 388.47, ALogP 1.92, HBA 6, HBD 2, PSA 103.69, QED 0.71
Compound (SMILES): C[C@H](c1nc(-c2ccccc2)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: PCDUMSZJKQYNPZ-AAEUAGOBSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.36, ALogP 1.79, HBA 5, HBD 1, PSA 85.25, QED 0.93
Compound (SMILES): C[C@H](c1nc(-c2ccccc2C(F)F)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: ZUTXGDPQGGSLPL-GWCFXTLKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.37, ALogP 2.73, HBA 5, HBD 1, PSA 85.25, QED 0.9
Compound (SMILES): C[C@H](c1nc(-c2ccccc2OC(F)(F)F)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: WRTCEHNAVXRLKA-GWCFXTLKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.36, ALogP 2.69, HBA 6, HBD 1, PSA 94.48, QED 0.85
Compound (SMILES): C[C@H](c1nc(-c2ccccc2F)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: ZXDXAOXHAMFVMO-GWCFXTLKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.35, ALogP 1.93, HBA 5, HBD 1, PSA 85.25, QED 0.93
Compound (SMILES): C[C@H](c1nc(-c2ccccc2C(F)(F)F)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: WNDXYCVQSXVZHH-GWCFXTLKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.36, ALogP 2.81, HBA 5, HBD 1, PSA 85.25, QED 0.9
Compound (SMILES): C[C@H](c1nc(-c2ccccc2Cl)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: PXIXEWODOYHUPT-GWCFXTLKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.81, ALogP 2.44, HBA 5, HBD 1, PSA 85.25, QED 0.93
Compound (SMILES): C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: LTXMMYNRUAPSLG-GWCFXTLKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.36, ALogP 2.81, HBA 5, HBD 1, PSA 85.25, QED 0.9
Compound (SMILES): C[C@H](c1nc(-c2ccc(Cl)cc2)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: RGWBJAGZBBAPJX-GWCFXTLKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.81, ALogP 2.44, HBA 5, HBD 1, PSA 85.25, QED 0.93
Compound (SMILES): C[C@H](c1nc(-c2ccc(OC(F)(F)F)cc2)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: DAWNZHPPZUPTMH-GWCFXTLKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.36, ALogP 2.69, HBA 6, HBD 1, PSA 94.48, QED 0.85
Compound (SMILES): C[C@H](c1nc(-c2ccc(C(F)(F)F)cc2)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: FTWQKUDTUWODMB-GWCFXTLKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.36, ALogP 2.81, HBA 5, HBD 1, PSA 85.25, QED 0.9
Compound (SMILES): C[C@H](c1nc(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: RBNFQFGZRDJXCB-GWCFXTLKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.42, ALogP 2.08, HBA 7, HBD 1, PSA 119.39, QED 0.77
Compound (SMILES): C[C@H](c1nc(-c2ccc(S(N)(=O)=O)cc2)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: IGGQECSQOLALAQ-GWCFXTLKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.44, ALogP 0.44, HBA 7, HBD 2, PSA 145.41, QED 0.77
Compound (SMILES): C[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: SQCDMTZMCHZYGO-FZMZJTMJSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.45, ALogP 1.19, HBA 7, HBD 1, PSA 119.39, QED 0.83
Compound (SMILES): C[C@H](c1nc(-c2ccc(NS(C)(=O)=O)cc2)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: WGWUUVBDHZLMNM-FZMZJTMJSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.47, ALogP 1.16, HBA 7, HBD 2, PSA 131.42, QED 0.75
Compound (SMILES): C[C@H](c1nc(-c2cc(Cl)cc(Cl)c2)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: KELLMIHJOYOBIM-ZANVPECISA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.25, ALogP 3.1, HBA 5, HBD 1, PSA 85.25, QED 0.9
Compound (SMILES): C[C@H](c1nc(-c2ccc(F)cc2F)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: AQAKUVAZSBURGF-ZANVPECISA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.34, ALogP 2.07, HBA 5, HBD 1, PSA 85.25, QED 0.92
Compound (SMILES): C[C@H](c1nc(-c2ccc(Cl)cc2Cl)no1)[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIKey: IALGYAZUJUIBAK-NAWISMDQSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.25, ALogP 3.1, HBA 5, HBD 1, PSA 85.25, QED 0.9
Compound (SMILES): C[C@H](c1nc(-c2ccc(Br)cc2Cl)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: ZBRFITVDJVIASD-ZANVPECISA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.7, ALogP 3.21, HBA 5, HBD 1, PSA 85.25, QED 0.83
Compound (SMILES): C[C@H](c1nc(-c2ccc(F)cc2Cl)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: DQMBDCHZGNSUPU-ZANVPECISA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.8, ALogP 2.58, HBA 5, HBD 1, PSA 85.25, QED 0.91
Compound (SMILES): C[C@H](c1nc(-c2ccc(NS(C)(=O)=O)cc2Cl)no1)[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIKey: YHRVWHMTJOKEJY-LPJGFKLNSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.91, ALogP 1.81, HBA 7, HBD 2, PSA 131.42, QED 0.72
Compound (SMILES): C[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: OQFYSOSOPKUSCH-HZMBPMFUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.9, ALogP 1.85, HBA 7, HBD 1, PSA 119.39, QED 0.8
Compound (SMILES): C[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2F)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: UMQCAQFICFMPFV-HZMBPMFUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.44, ALogP 1.33, HBA 7, HBD 1, PSA 119.39, QED 0.81
Compound (SMILES): C[C@H](c1nc(-c2ccc(NS(C)(=O)=O)cc2Cl)no1)[C@H](N)C(=O)N1CCC(F)(F)C1.O=C(O)C(F)(F)F
InChIKey: OXATUNWGSWNYOP-NAWISMDQSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.89, ALogP 2.06, HBA 7, HBD 2, PSA 131.42, QED 0.67
Compound (SMILES): C[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: DJWOSWFCJKKOFY-SGTGUQSISA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.89, ALogP 1.79, HBA 7, HBD 1, PSA 119.39, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)n2)c(Cl)c1.O=C(O)C(F)(F)F
InChIKey: FFWYGGIYTBIIIF-JPZWBZILSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.95, ALogP 2.57, HBA 7, HBD 1, PSA 119.39, QED 0.66
Compound (SMILES): CC(C)C[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: MMPHCTQPQORTIR-JPZWBZILSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.97, ALogP 2.82, HBA 7, HBD 1, PSA 119.39, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(-c2noc([C@@H](CCO)[C@H](N)C(=O)N3CC[C@H](F)C3)n2)c(Cl)c1.O=C(O)C(F)(F)F
InChIKey: WXYGLWBSFAKPEM-YGXWFPJOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.92, ALogP 1.16, HBA 8, HBD 2, PSA 139.62, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)n2)cc1.O=C(O)C(F)(F)F
InChIKey: MDVBGKAKHXNQNZ-BDURURIASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.51, ALogP 1.92, HBA 7, HBD 1, PSA 119.39, QED 0.7
Compound (SMILES): Cc1cc(S(C)(=O)=O)ccc1-c1noc([C@@H](CC2CC2)[C@H](N)C(=O)N2CC[C@H](F)C2)n1.O=C(O)C(F)(F)F
InChIKey: VAGRBNRVILIBRV-NZZVAKLFSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.54, ALogP 2.23, HBA 7, HBD 1, PSA 119.39, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)n2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: LRWXQAHSGSNIJY-JPZWBZILSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.5, ALogP 2.06, HBA 7, HBD 1, PSA 119.39, QED 0.68
Compound (SMILES): C[C@H](c1nnc(-c2ccc(Cl)cc2Cl)o1)[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIKey: YJVUYBIARYQGJB-NAWISMDQSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.25, ALogP 3.1, HBA 5, HBD 1, PSA 85.25, QED 0.9
Compound (SMILES): C[C@H](c1noc(-c2ccc(Cl)cc2Cl)n1)[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIKey: NUXSCFJEJAWFBX-NAWISMDQSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.25, ALogP 3.1, HBA 5, HBD 1, PSA 85.25, QED 0.9
Compound (SMILES): C[C@H](c1nc(-c2ccc(Cl)cc2Cl)co1)[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIKey: UXGQLXXIIFXQQM-UQZWWXTDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.26, ALogP 3.7, HBA 4, HBD 1, PSA 72.36, QED 0.89
Compound (SMILES): C[C@H](c1n[nH]c(-c2ccc(Cl)cc2Cl)n1)[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIKey: MWJOBRNZTGWNNK-NAWISMDQSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.27, ALogP 2.83, HBA 4, HBD 2, PSA 87.9, QED 0.87
Compound (SMILES): C[C@H](c1nc(-c2ccc(NS(C)(=O)=O)cc2Cl)no1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: LGHDXDHDSUZTGH-SGTGUQSISA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.9, ALogP 1.76, HBA 7, HBD 2, PSA 131.42, QED 0.69
Compound (SMILES): C[C@H](c1nc(-c2ccc(NS(C)(=O)=O)cc2Cl)no1)[C@H](N)C(=O)N1CC[C@@H](F)C1.O=C(O)C(F)(F)F
InChIKey: LGHDXDHDSUZTGH-LFJCUVTJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.9, ALogP 1.76, HBA 7, HBD 2, PSA 131.42, QED 0.69
Compound (SMILES): CC(C)(Oc1ccc(C#N)cn1)C(=O)N[C@H]1C2CCCC1C[C@H](C(N)=O)C2
InChIKey: HYHSWNNFVLLHEA-MMKREDLLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.45, ALogP 1.91, HBA 5, HBD 2, PSA 118.1, QED 0.82
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](c1noc(=O)[nH]1)(C2)C3
InChIKey: BQNOGCJLFJZJQU-FWQQIOJYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 431.92, ALogP 3.44, HBA 5, HBD 2, PSA 97.22, QED 0.76
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](CC(=O)O)(C2)C3
InChIKey: RKNILYVZCIUTKZ-LDTIKURCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 405.92, ALogP 4.28, HBA 3, HBD 2, PSA 75.63, QED 0.74
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CCCC1C[C@@H](C(N)=O)C2
InChIKey: VSBPAZLSKLWBGS-HFVRJFBJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 378.9, ALogP 3.29, HBA 3, HBD 2, PSA 81.42, QED 0.82
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2COCC1C[C@@H](C(N)=O)C2
InChIKey: RHXKGFMFYVEJCA-GKGIWJEVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.87, ALogP 2.14, HBA 4, HBD 2, PSA 90.65, QED 0.82
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](Cc1nnn[nH]1)(C2)C3
InChIKey: YBVGWBXXKAHRFL-LDTIKURCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 429.95, ALogP 3.56, HBA 5, HBD 2, PSA 92.79, QED 0.73
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](CCC(=O)O)(C2)C3
InChIKey: HHSFEYNQHTXPDX-AHTWWQKHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 419.95, ALogP 4.67, HBA 3, HBD 2, PSA 75.63, QED 0.67
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)NC12CCC(C(N)=O)(CC1)CC2
InChIKey: LJXXAAVCYKDWBK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.87, ALogP 3.19, HBA 3, HBD 2, PSA 81.42, QED 0.84
Compound (SMILES): CC(C)(Oc1ccc(Br)cn1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](CC(N)=O)(C2)C3
InChIKey: ZIMMKUOOHAWXLF-AYOVKPNZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 450.38, ALogP 3.19, HBA 4, HBD 2, PSA 94.31, QED 0.7
Compound (SMILES): CC(C)(Oc1ccc(C#N)cn1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](CC(N)=O)(C2)C3
InChIKey: YMCQQNULXBTOAK-ADYSRPFESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 396.49, ALogP 2.3, HBA 5, HBD 2, PSA 118.1, QED 0.76
Compound (SMILES): CC(C)(Oc1ccc(N2CCOCC2)cn1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](CC(N)=O)(C2)C3
InChIKey: PZSFNOREFIEVJQ-GZHLDQJQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 456.59, ALogP 2.26, HBA 6, HBD 2, PSA 106.78, QED 0.65
Compound (SMILES): CN1CCN(c2ccc(OC(C)(C)C(=O)N[C@H]3C4C[C@@H]5C[C@H]3C[C@@](CC(N)=O)(C4)C5)nc2)CC1
InChIKey: MVRFQLOMWXUUJU-OECJZQBZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 469.63, ALogP 2.18, HBA 6, HBD 2, PSA 100.79, QED 0.63