lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)N[C@H](C)C(N)=O)cc1-n1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIKey: PJXHMPDPEACKNQ-GFCCVEGCSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 476.87, ALogP 2.66, HBA 6, HBD 2, PSA 116.31, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)NCCO)cc1-n1cnc(OCc2ccc(F)cc2F)c(C)c1=O
InChIKey: GVLJXGMAEGUPMP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 429.42, ALogP 2.43, HBA 6, HBD 2, PSA 93.45, QED 0.6
Compound (SMILES): CCc1c(OCc2ccc(F)cc2F)ncn(-c2cc(C(=O)NCCO)ccc2C)c1=O
InChIKey: TZPMPKKHGISYQB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 443.45, ALogP 2.68, HBA 6, HBD 2, PSA 93.45, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)NCCO)cc1-n1cnc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIKey: IQMVOVPKAFAHFK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 494.29, ALogP 2.88, HBA 6, HBD 2, PSA 93.45, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)NCCO)cc1-n1cnc(SCc2ccc(F)cc2F)c(Cl)c1=O
InChIKey: OWSWZPOLVHCEMK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 465.91, ALogP 3.49, HBA 6, HBD 2, PSA 84.22, QED 0.41
Compound (SMILES): CCNCc1nc2c3ccccc3[n+]([O-])cc2n1CC(C)(C)O
InChIKey: LZOWEIYHXAGMJD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR8 expressed in HEK293 cells co-transfected with NF-kappaB/sAP gene assessed as inhibition of CL075-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 46500 nM (pChEMBL 4.329999923706055)
Descriptors: MW 314.39, ALogP 1.7, HBA 5, HBD 2, PSA 77.02, QED 0.55
Compound (SMILES): CCNCc1nc2c3ccccc3nc(NC(=O)c3ccccc3)c2n1CC(C)(C)O
InChIKey: LCDWPYAKBLLLHS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR8 expressed in HEK293 cells co-transfected with NF-kappaB/sAP gene assessed as inhibition of CL075-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 21170 nM (pChEMBL 4.670000076293945)
Descriptors: MW 417.51, ALogP 3.72, HBA 6, HBD 3, PSA 92.07, QED 0.43
Compound (SMILES): CCNCc1nc2c3ccccc3ncc2n1Cc1ccc(OC)cc1
InChIKey: SURPFWIVAXNIFK-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 expressed in HEK293 cells co-transfected with NF-kappaB/sAP gene assessed as inhibition of 1 ug/ml of gardiquimod-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 28020 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.43, ALogP 3.75, HBA 5, HBD 1, PSA 51.97, QED 0.58
Compound (SMILES): C#CCn1c(CNCC)nc2c3ccccc3ncc21
InChIKey: DRAUKPUCIABPJF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 expressed in HEK293 cells co-transfected with NF-kappaB/sAP gene assessed as inhibition of 1 ug/ml of gardiquimod-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 264.33, ALogP 2.33, HBA 4, HBD 1, PSA 42.74, QED 0.74
Compound (SMILES): CCNCc1nc2c3ccccc3ncc2n1C
InChIKey: JMXXSPJBJISKFX-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 expressed in HEK293 cells co-transfected with NF-kappaB/sAP gene assessed as inhibition of 1 ug/ml of gardiquimod-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 30440 nM (pChEMBL 4.519999980926514)
Descriptors: MW 240.31, ALogP 2.23, HBA 4, HBD 1, PSA 42.74, QED 0.76
Compound (SMILES): CC(C)(O)Cn1c(-c2ccccc2)nc2c3ccccc3ncc21
InChIKey: IMGAXGDGIRDNGQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR8 expressed in HEK293 cells co-transfected with NF-kappaB/sAP gene assessed as inhibition of CL075-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 38420 nM (pChEMBL 4.420000076293945)
Descriptors: MW 317.39, ALogP 4.02, HBA 4, HBD 1, PSA 50.94, QED 0.62
Compound (SMILES): OCCCn1c(-c2ccccc2)nc2c3ccccc3ncc21
InChIKey: HDDSAOZQNURRRD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR8 expressed in HEK293 cells co-transfected with NF-kappaB/sAP gene assessed as inhibition of CL075-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 37240 nM (pChEMBL 4.429999828338623)
Descriptors: MW 303.37, ALogP 3.63, HBA 4, HBD 1, PSA 50.94, QED 0.63
Compound (SMILES): C#CCn1c(-c2ccccc2)nc2c3ccccc3ncc21
InChIKey: RTAAEOUEMLBHOI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 expressed in HEK293 cells co-transfected with NF-kappaB/sAP gene assessed as inhibition of 1 ug/ml of gardiquimod-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 14850 nM (pChEMBL 4.829999923706055)
Descriptors: MW 283.33, ALogP 3.88, HBA 3, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): Cn1c(-c2ccccc2)nc2c3ccccc3ncc21
InChIKey: DYWXWWOVVCKNCS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 expressed in HEK293 cells co-transfected with NF-kappaB/sAP gene assessed as inhibition of 1 ug/ml of gardiquimod-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 21630 nM (pChEMBL 4.670000076293945)
Descriptors: MW 259.31, ALogP 3.79, HBA 3, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): CC(C)(O)Cn1c(C2CCCCC2)nc2c3ccccc3ncc21
InChIKey: TWPHGBQOJOMMBL-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR8 expressed in HEK293 cells co-transfected with NF-kappaB/sAP gene assessed as inhibition of CL075-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 38730 nM (pChEMBL 4.409999847412109)
Descriptors: MW 323.44, ALogP 4.4, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): COc1ccc(Cn2c(C3CCCCC3)nc3c4ccccc4ncc32)cc1
InChIKey: JPBOVAXQHRIPAW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 expressed in HEK293 cells co-transfected with NF-kappaB/sAP gene assessed as inhibition of 1 ug/ml of gardiquimod-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.48, ALogP 5.69, HBA 4, HBD 0, PSA 39.94, QED 0.46
Compound (SMILES): OCCCn1c(C2CCCCC2)nc2c3ccccc3ncc21
InChIKey: IQILQGYHXRWQPX-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR8 expressed in HEK293 cells co-transfected with NF-kappaB/sAP gene assessed as inhibition of CL075-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 20320 nM (pChEMBL 4.690000057220459)
Descriptors: MW 309.41, ALogP 4.01, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): C#CCn1c(C2CCCCC2)nc2c3ccccc3ncc21
InChIKey: HEVPDXKOOZXBLS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 expressed in HEK293 cells co-transfected with NF-kappaB/sAP gene assessed as inhibition of 1 ug/ml of gardiquimod-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 21870 nM (pChEMBL 4.659999847412109)
Descriptors: MW 289.38, ALogP 4.27, HBA 3, HBD 0, PSA 30.71, QED 0.66
Compound (SMILES): Cn1c(C2CCCCC2)nc2c3ccccc3ncc21
InChIKey: YUVIHAZSLRJYNU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 expressed in HEK293 cells co-transfected with NF-kappaB/sAP gene assessed as inhibition of 1 ug/ml of gardiquimod-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 22040 nM (pChEMBL 4.659999847412109)
Descriptors: MW 265.36, ALogP 4.17, HBA 3, HBD 0, PSA 30.71, QED 0.66
Compound (SMILES): CCCCCCCCCc1nc2c3ccccc3ncc2n1CC(C)(C)O
InChIKey: FCJCVHHQMZPZDZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 expressed in HEK293 cells co-transfected with NF-kappaB/sAP gene assessed as inhibition of 1 ug/ml of gardiquimod-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 367.54, ALogP 5.65, HBA 4, HBD 1, PSA 50.94, QED 0.47
Compound (SMILES): CCCCCCCCCc1nc2c3ccccc3ncc2n1Cc1ccc(OC)cc1
InChIKey: HGMXRWWRUKYVDZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 expressed in HEK293 cells co-transfected with NF-kappaB/sAP gene assessed as inhibition of 1 ug/ml of gardiquimod-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 19440 nM (pChEMBL 4.710000038146973)
Descriptors: MW 415.58, ALogP 6.93, HBA 4, HBD 0, PSA 39.94, QED 0.25
Compound (SMILES): CCCCCCCCCc1nc2c3ccccc3ncc2n1CCCO
InChIKey: ZGBVJJCQMAVCMO-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR8 expressed in HEK293 cells co-transfected with NF-kappaB/sAP gene assessed as inhibition of CL075-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 353.51, ALogP 5.26, HBA 4, HBD 1, PSA 50.94, QED 0.48
Compound (SMILES): C#CCn1c(CCCCCCCCC)nc2c3ccccc3ncc21
InChIKey: INUKZKUSPNQTEJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 expressed in HEK293 cells co-transfected with NF-kappaB/sAP gene assessed as inhibition of 1 ug/ml of gardiquimod-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 8580 nM (pChEMBL 5.070000171661377)
Descriptors: MW 333.48, ALogP 5.51, HBA 3, HBD 0, PSA 30.71, QED 0.38
Compound (SMILES): CCCCCCCCCc1nc2c3ccccc3ncc2n1C
InChIKey: RPQZRDLSFFVZHG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 expressed in HEK293 cells co-transfected with NF-kappaB/sAP gene assessed as inhibition of 1 ug/ml of gardiquimod-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 10140 nM (pChEMBL 4.989999771118164)
Descriptors: MW 309.46, ALogP 5.41, HBA 3, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): COc1ccc(Cn2c(-c3ccccc3)nc3c4ccccc4[n+](Cc4ccc(OC)cc4)cc32)cc1
InChIKey: OSJMRPOAWOZTJC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 expressed in HEK293 cells co-transfected with NF-kappaB/sAP gene assessed as inhibition of 1 ug/ml of gardiquimod-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 486.6, ALogP 6.26, HBA 4, HBD 0, PSA 40.16, QED 0.25
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc(I)c1
InChIKey: FGAFDGWRFOJPRY-XGTKUTNFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-BNtxA from mouse cloned MOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 572.44, ALogP 3.36, HBA 5, HBD 3, PSA 82.03, QED 0.49
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(I)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: OWOWCHRXILVEKL-HJUABUFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from MOR-1 expressed in CHO cells after 150 mins
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 558.42, ALogP 3.14, HBA 5, HBD 3, PSA 82.03, QED 0.4
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(I)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: UKTOBZMVJHBRHZ-RMTHQLOBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-BNtxA from mouse cloned MOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 532.38, ALogP 2.58, HBA 5, HBD 3, PSA 82.03, QED 0.52
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc([125I])c1
InChIKey: FGAFDGWRFOJPRY-UOUKKLLLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOR-1 expressed in CHO cells after 90 mins
Measurement: Kd = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 572.44, ALogP 3.36, HBA 5, HBD 3, PSA 82.03, QED 0.49
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc([125I])c2)CC[C@@]3(O)[C@H]1C5
InChIKey: OWOWCHRXILVEKL-KHGDZWENSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOR-1 expressed in CHO cells after 90 mins
Measurement: Kd = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 558.42, ALogP 3.14, HBA 5, HBD 3, PSA 82.03, QED 0.4
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc([125I])c2)CC[C@@]3(O)[C@H]1C5
InChIKey: UKTOBZMVJHBRHZ-CAWQAOLWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOR-1 expressed in CHO cells after 90 mins
Measurement: Kd = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 532.38, ALogP 2.58, HBA 5, HBD 3, PSA 82.03, QED 0.52
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: OFMQLVRLOGHAJI-FGHAYEPSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity in competition with [3H]- CTOP in Opioid receptor mu 1 binding to rat brain membrane
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1104.33
Compound (SMILES): O=c1nc(N2CCOCC2)oc2ccc3ccccc3c12
InChIKey: OGOAHUWJEYJQRQ-UHFFFAOYSA-N
Target: DNA-PK/Ku70/Ku85 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13010
Assay: Inhibition of human DNA-PK/Ku70/Ku85 using EPPLSQEAFADLWKK as substrate by HTRF assay relative to control
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 282.3, ALogP 2.18, HBA 5, HBD 0, PSA 55.57, QED 0.64
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c1ccc1ccccc12
InChIKey: NYDZWBAVUDOYKZ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of purified DNA-PK by ADP-Glo Kinase assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 282.3, ALogP 2.18, HBA 5, HBD 0, PSA 55.57, QED 0.64
Compound (SMILES): O=c1nc(N2CCOCC2)oc2cc3ccccc3cc12
InChIKey: MSVPMVUJRBTMAS-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of purified DNA-PK by ADP-Glo Kinase assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 282.3, ALogP 2.18, HBA 5, HBD 0, PSA 55.57, QED 0.64
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c1cc(OCc1ccccn1)c1ccccc12
InChIKey: JXWWFVSTCOSXLK-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of purified DNA-PK by ADP-Glo Kinase assay
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 389.41, ALogP 3.15, HBA 7, HBD 0, PSA 77.69, QED 0.5
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c1cc(OCc1cccnc1)c1ccccc12
InChIKey: WOVCKSLFQANCCM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of purified DNA-PK by ADP-Glo Kinase assay
Measurement: IC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 389.41, ALogP 3.15, HBA 7, HBD 0, PSA 77.69, QED 0.5
Compound (SMILES): O=c1nc(N2CCOCC2)oc2cc3ccc(OCc4ccccn4)cc3cc12
InChIKey: DUORGXXGXXKMBC-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of purified DNA-PK by ADP-Glo Kinase assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 389.41, ALogP 3.15, HBA 7, HBD 0, PSA 77.69, QED 0.5
Compound (SMILES): O=c1nc(N2CCOCC2)oc2cc3ccc(OCc4cccnc4)cc3cc12
InChIKey: BGCWIXDMWKZVAP-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of purified DNA-PK by ADP-Glo Kinase assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 389.41, ALogP 3.15, HBA 7, HBD 0, PSA 77.69, QED 0.5
Compound (SMILES): O=c1nc(N2CCOCC2)oc2cc3c(OCc4ccccn4)cccc3cc12
InChIKey: DIOIDXONYOWLRX-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of purified DNA-PK by ADP-Glo Kinase assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 389.41, ALogP 3.15, HBA 7, HBD 0, PSA 77.69, QED 0.5
Compound (SMILES): O=c1nc(N2CCOCC2)oc2cc3c(OCc4cccnc4)cccc3cc12
InChIKey: VUPOSOFDZXONOZ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of purified DNA-PK by ADP-Glo Kinase assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 389.41, ALogP 3.15, HBA 7, HBD 0, PSA 77.69, QED 0.5
Compound (SMILES): CN1CCN(CCOc2cc3c(=O)nc(N4CCOCC4)oc3c3ccccc23)CC1
InChIKey: QVJMCSJAIIWHOW-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of purified DNA-PK by ADP-Glo Kinase assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 424.5, ALogP 1.8, HBA 8, HBD 0, PSA 71.28, QED 0.57
Compound (SMILES): CN1CCN(CCOc2ccc3cc4oc(N5CCOCC5)nc(=O)c4cc3c2)CC1
InChIKey: LNKMISAJHWCYCR-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of purified DNA-PK by ADP-Glo Kinase assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 424.5, ALogP 1.8, HBA 8, HBD 0, PSA 71.28, QED 0.57
Compound (SMILES): CN1CCN(CCOc2cccc3cc4c(=O)nc(N5CCOCC5)oc4cc23)CC1
InChIKey: APBYTSJJXGOTBP-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of purified DNA-PK by ADP-Glo Kinase assay
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 424.5, ALogP 1.8, HBA 8, HBD 0, PSA 71.28, QED 0.57
Compound (SMILES): CNC(=O)c1ccc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1
InChIKey: IBFSRPVNRRLLEV-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs in presence of 0.1% BSA by [51Cr] release assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 366.38, ALogP 2.84, HBA 6, HBD 2, PSA 120, QED 0.57
Compound (SMILES): N#Cc1c(-c2ccc(OCC(=O)NCCCO)cc2)c(C#N)c2nc3ccccc3n2c1N
InChIKey: ZLQMLGQESIRSOE-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs in presence of 0.1% BSA by [51Cr] release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 440.46, ALogP 2.36, HBA 8, HBD 3, PSA 149.46, QED 0.37
Compound (SMILES): N#CC(=Cc1ccc(OCC(N)=O)cc1)c1nc2ccccc2[nH]1
InChIKey: MBFPFSFTDWMDHV-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs in presence of 0.1% BSA by [51Cr] release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 318.34, ALogP 2.49, HBA 4, HBD 2, PSA 104.79, QED 0.7
Compound (SMILES): N#Cc1c(-c2ccc(OCC(N)=O)cc2)c(C#N)c2nc3ccccc3n2c1N
InChIKey: OAWUJCAKJILJTB-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs in presence of 0.1% BSA by [51Cr] release assay
Measurement: IC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 382.38, ALogP 2.34, HBA 7, HBD 2, PSA 143.22, QED 0.55
Compound (SMILES): CNC(=O)COc1ccc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1
InChIKey: TVDIJIYQXBQHHO-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs in presence of 0.1% BSA by [51Cr] release assay
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 396.41, ALogP 2.6, HBA 7, HBD 2, PSA 129.23, QED 0.55
Compound (SMILES): CN(C)C(=O)COc1ccc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1
InChIKey: JGQIXCBLAIRBEX-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs in presence of 0.1% BSA by [51Cr] release assay
Measurement: IC50 = 6890 nM (pChEMBL 5.159999847412109)
Descriptors: MW 410.44, ALogP 2.95, HBA 7, HBD 1, PSA 120.44, QED 0.55
Compound (SMILES): CCNC(=O)COc1ccc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1
InChIKey: PRAVBWCRLIYUET-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs in presence of 0.1% BSA by [51Cr] release assay
Measurement: IC50 = 7440 nM (pChEMBL 5.130000114440918)
Descriptors: MW 410.44, ALogP 2.99, HBA 7, HBD 2, PSA 129.23, QED 0.52
Compound (SMILES): CCCNC(=O)COc1ccc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1
InChIKey: UMSMVEGSBSRPMB-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs in presence of 0.1% BSA by [51Cr] release assay
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 424.46, ALogP 3.39, HBA 7, HBD 2, PSA 129.23, QED 0.49
Compound (SMILES): CC(C)NC(=O)COc1ccc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1
InChIKey: DQKXBRHZENYXRH-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs in presence of 0.1% BSA by [51Cr] release assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 424.46, ALogP 3.38, HBA 7, HBD 2, PSA 129.23, QED 0.51
Compound (SMILES): N#Cc1c(-c2ccc(OCCO)cc2)c(C#N)c2nc3ccccc3n2c1N
InChIKey: BZAQXFZUPDXHMH-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs in presence of 0.1% BSA by [51Cr] release assay
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 369.38, ALogP 2.85, HBA 7, HBD 2, PSA 120.36, QED 0.57
Compound (SMILES): CNC(=O)CCc1ccc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1
InChIKey: BLEHNFZQZWEAPG-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs in presence of 0.1% BSA by [51Cr] release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 394.44, ALogP 3.16, HBA 6, HBD 2, PSA 120, QED 0.55
Compound (SMILES): CN(C)C(=O)CCc1ccc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1
InChIKey: MXKFBEZOHQFZAI-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs in presence of 0.1% BSA by [51Cr] release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 408.47, ALogP 3.5, HBA 6, HBD 1, PSA 111.21, QED 0.56
Compound (SMILES): N#Cc1c(-c2ccc(OCC(=O)NCCO)cc2)c(C#N)c2nc3ccccc3n2c1N
InChIKey: USXCWYOQEVOBOA-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs in presence of 0.1% BSA by [51Cr] release assay
Measurement: IC50 = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 426.44, ALogP 1.97, HBA 8, HBD 3, PSA 149.46, QED 0.43
Compound (SMILES): CC(O)CNC(=O)COc1ccc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1
InChIKey: LJVMBCSXWASBGC-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs in presence of 0.1% BSA by [51Cr] release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 440.46, ALogP 2.36, HBA 8, HBD 3, PSA 149.46, QED 0.42
Compound (SMILES): N#Cc1c(-c2ccc(OCC(=O)NCC(O)CO)cc2)c(C#N)c2nc3ccccc3n2c1N
InChIKey: KVHFIARVFCFXCV-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs in presence of 0.1% BSA by [51Cr] release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 456.46, ALogP 1.33, HBA 9, HBD 4, PSA 169.69, QED 0.32
Compound (SMILES): N#Cc1c(-c2ccc(OCC(=O)NCCc3ccncc3)cc2)c(C#N)c2nc3ccccc3n2c1N
InChIKey: VBLXKVDMFMFFHN-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs in presence of 0.1% BSA by [51Cr] release assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 487.52, ALogP 3.61, HBA 8, HBD 2, PSA 142.12, QED 0.36
Compound (SMILES): N#Cc1c(-c2ccc(C(N)=O)cc2)c(C#N)c2nc3ccccc3n2c1N
InChIKey: RTOQRYAGGVQNCT-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs in presence of 0.1% BSA by [51Cr] release assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 352.36, ALogP 2.58, HBA 6, HBD 2, PSA 133.99, QED 0.57
Compound (SMILES): CN(C)C(=O)c1ccc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1
InChIKey: PJUOKHXQOVURFZ-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs in presence of 0.1% BSA by [51Cr] release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 380.41, ALogP 3.18, HBA 6, HBD 1, PSA 111.21, QED 0.57
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1
InChIKey: SVGFYCLXABFAMK-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs in presence of 0.1% BSA by [51Cr] release assay
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 380.41, ALogP 3.23, HBA 6, HBD 2, PSA 120, QED 0.57
Compound (SMILES): N#Cc1c(-c2ccc(C(=O)NCCO)cc2)c(C#N)c2nc3ccccc3n2c1N
InChIKey: ZVCIXOABGJPPOQ-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs in presence of 0.1% BSA by [51Cr] release assay
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 396.41, ALogP 2.2, HBA 7, HBD 3, PSA 140.23, QED 0.48
Compound (SMILES): N#Cc1c(-c2ccc(C(=O)NCCCO)cc2)c(C#N)c2nc3ccccc3n2c1N
InChIKey: JPDJTXHBHKJTOV-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs in presence of 0.1% BSA by [51Cr] release assay
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 410.44, ALogP 2.59, HBA 7, HBD 3, PSA 140.23, QED 0.43
Compound (SMILES): CC(O)CNC(=O)c1ccc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1
InChIKey: ZMUYCMQMGUIJJY-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs in presence of 0.1% BSA by [51Cr] release assay
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 410.44, ALogP 2.59, HBA 7, HBD 3, PSA 140.23, QED 0.47
Compound (SMILES): N#Cc1c(-c2ccc(C(=O)NCC(O)CO)cc2)c(C#N)c2nc3ccccc3n2c1N
InChIKey: KZJZAZSHCFZTMV-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs in presence of 0.1% BSA by [51Cr] release assay
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 426.44, ALogP 1.56, HBA 8, HBD 4, PSA 160.46, QED 0.38
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1
InChIKey: DSILNIPZBCHLHD-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs in presence of 0.1% BSA by [51Cr] release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 423.48, ALogP 2.77, HBA 7, HBD 2, PSA 123.24, QED 0.51
Compound (SMILES): N#Cc1c(-c2ccc(C(=O)NCCN3CCCCC3)cc2)c(C#N)c2nc3ccccc3n2c1N
InChIKey: RXMWRRBBCRMPNH-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs in presence of 0.1% BSA by [51Cr] release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 463.55, ALogP 3.7, HBA 7, HBD 2, PSA 123.24, QED 0.47
Compound (SMILES): N#Cc1c(-c2ccc(C(=O)NCCN3CCOCC3)cc2)c(C#N)c2nc3ccccc3n2c1N
InChIKey: MJPVHEPIWJRGAZ-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs in presence of 0.1% BSA by [51Cr] release assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 465.52, ALogP 2.54, HBA 8, HBD 2, PSA 132.47, QED 0.46
Compound (SMILES): N#Cc1c(-c2ccc(C(=O)NCCc3ccncc3)cc2)c(C#N)c2nc3ccccc3n2c1N
InChIKey: ZDZQTENFKVEMIO-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs in presence of 0.1% BSA by [51Cr] release assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 457.5, ALogP 3.85, HBA 7, HBD 2, PSA 132.89, QED 0.41
Compound (SMILES): Cc1cccc2c1nc1c(C#N)c(-c3ccc(OCC(N)=O)cc3)c(C#N)c(N)n12
InChIKey: FOFBQRRFMAZPRR-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs in presence of 0.1% BSA by [51Cr] release assay
Measurement: IC50 = 6870 nM (pChEMBL 5.159999847412109)
Descriptors: MW 396.41, ALogP 2.65, HBA 7, HBD 2, PSA 143.22, QED 0.54
Compound (SMILES): N#Cc1c(-c2ccc(OCC(N)=O)cc2)c(C#N)c2nc3c(Cl)cccc3n2c1N
InChIKey: ZCKVEUFTXYWCGG-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs in presence of 0.1% BSA by [51Cr] release assay
Measurement: IC50 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 416.83, ALogP 3, HBA 7, HBD 2, PSA 143.22, QED 0.52
Compound (SMILES): COc1cccc2c1nc1c(C#N)c(-c3ccc(OCC(N)=O)cc3)c(C#N)c(N)n12
InChIKey: AMEFBVBZKUTXFK-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs in presence of 0.1% BSA by [51Cr] release assay
Measurement: IC50 = 7490 nM (pChEMBL 5.130000114440918)
Descriptors: MW 412.41, ALogP 2.35, HBA 8, HBD 2, PSA 152.45, QED 0.51
Compound (SMILES): Cc1ccc2c(nc3c(C#N)c(-c4ccc(OCC(N)=O)cc4)c(C#N)c(N)n32)c1C
InChIKey: GKAWTNPFMWUMOZ-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs in presence of 0.1% BSA by [51Cr] release assay
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 410.44, ALogP 2.96, HBA 7, HBD 2, PSA 143.22, QED 0.53
Compound (SMILES): Cc1cc2nc3c(C#N)c(-c4ccc(OCC(N)=O)cc4)c(C#N)c(N)n3c2cc1C
InChIKey: ZTNNTZTZWKADFI-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs in presence of 0.1% BSA by [51Cr] release assay
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 410.44, ALogP 2.96, HBA 7, HBD 2, PSA 143.22, QED 0.53
Compound (SMILES): Cc1cccc2[nH]c(C(C#N)=Cc3ccc(OCC(N)=O)cc3)nc12
InChIKey: YDIVAXYCJJGNOJ-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs in presence of 0.1% BSA by [51Cr] release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 332.36, ALogP 2.8, HBA 4, HBD 2, PSA 104.79, QED 0.7
Compound (SMILES): N#CC(=Cc1ccc(OCC(N)=O)cc1)c1nc2c(Cl)cccc2[nH]1
InChIKey: ANSKQCZGMAQNOE-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs in presence of 0.1% BSA by [51Cr] release assay
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 352.78, ALogP 3.14, HBA 4, HBD 2, PSA 104.79, QED 0.69
Compound (SMILES): COc1cccc2[nH]c(C(C#N)=Cc3ccc(OCC(N)=O)cc3)nc12
InChIKey: MIOHKYDEQWXVGV-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs in presence of 0.1% BSA by [51Cr] release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 348.36, ALogP 2.5, HBA 5, HBD 2, PSA 114.02, QED 0.66
Compound (SMILES): Cc1ccc2[nH]c(C(C#N)=Cc3ccc(OCC(N)=O)cc3)nc2c1C
InChIKey: VRZXSCDNQGABMH-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs in presence of 0.1% BSA by [51Cr] release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 346.39, ALogP 3.11, HBA 4, HBD 2, PSA 104.79, QED 0.69
Compound (SMILES): Cc1cc2nc(C(C#N)=Cc3ccc(OCC(N)=O)cc3)[nH]c2cc1C
InChIKey: IKHHFMPKXFNJTE-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin mediated lysis of human Jurkat cells pre-incubated for 30 mins with perforin followed by incubation with Jurkat cells at 37 degC for 4 hrs in presence of 0.1% BSA by [51Cr] release assay
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 346.39, ALogP 3.11, HBA 4, HBD 2, PSA 104.79, QED 0.69
Compound (SMILES): O=c1ccsn1-c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: AERQPUOSDNRWKO-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of histone acetylase activity of human recombinant PCAF expressed in Escherichia coli using biotinylated oligopeptide sequences from histone H3 (1-21) substrate by In-vitro time-resolved fluorescence immunosorbent acetyltransferase assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 256.67, ALogP 2.46, HBA 5, HBD 0, PSA 65.14, QED 0.61
Compound (SMILES): O=c1c2ccc([N+](=O)[O-])cc2sn1Cc1ccccc1
InChIKey: PBONUJXKAUZPIK-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of histone acetylase activity of human recombinant PCAF expressed in Escherichia coli using biotinylated oligopeptide sequences from histone H3 (1-21) substrate by In-vitro time-resolved fluorescence immunosorbent acetyltransferase assay
Measurement: IC50 = 7660 nM (pChEMBL 5.119999885559082)
Descriptors: MW 286.31, ALogP 3.02, HBA 5, HBD 0, PSA 65.14, QED 0.55
Compound (SMILES): Cc1ccc(-n2sc3cc(F)ccc3c2=O)cc1
InChIKey: XQPPJOAKKIVUQW-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of histone acetylase activity of human recombinant PCAF expressed in Escherichia coli using biotinylated oligopeptide sequences from histone H3 (1-21) substrate by In-vitro time-resolved fluorescence immunosorbent acetyltransferase assay
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 259.3, ALogP 3.5, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): O=C(Cn1sc2cc(F)ccc2c1=O)Nc1nc(-c2ccccc2)cs1
InChIKey: HJSCNWYIFIYRIC-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant human CBP using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 385.45, ALogP 3.96, HBA 6, HBD 1, PSA 63.99, QED 0.58
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)NCC(=O)NO)s2)cc1
InChIKey: YZKJTNXYLZWHHJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 by fluorometric assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 392.5, ALogP 2.27, HBA 5, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)NO)s2)cc1
InChIKey: VZNWQFCLBMVARX-SSEXGKCCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 by fluorometric assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 588.75, ALogP 5.46, HBA 6, HBD 3, PSA 104.73, QED 0.12
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3ccc(C(=O)c4ccccc4)cc3)C(=O)NO)s2)cc1
InChIKey: ABUCHUKPMIVSQV-GDLZYMKVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 by fluorometric assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 586.74, ALogP 5.12, HBA 6, HBD 3, PSA 112.57, QED 0.1
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)NO)s2)cc1
InChIKey: RSAGFYGPXOAVNX-RUZDIDTESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 by fluorometric assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 521.66, ALogP 4.37, HBA 5, HBD 4, PSA 111.29, QED 0.15
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3csc4ccccc34)C(=O)NO)s2)cc1
InChIKey: YPLZYOZJLNQLST-XMMPIXPASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 by fluorometric assay
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 538.72, ALogP 5.1, HBA 6, HBD 3, PSA 95.5, QED 0.16
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N3CSC[C@H]3C(=O)NO)s2)cc1
InChIKey: KGOHHLONXFWMRE-SFHVURJKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 by fluorometric assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 450.61, ALogP 3.06, HBA 6, HBD 2, PSA 86.71, QED 0.4
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO)s2)cc1
InChIKey: OTEWYJZEFZRZKI-XMMPIXPASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 by fluorometric assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 494.64, ALogP 4.11, HBA 5, HBD 2, PSA 86.71, QED 0.31
Compound (SMILES): COc1cccc(CNC[C@H](Cc2ccccc2)n2cc(-c3cc(C(=O)N[C@H](C)c4ccccc4)cc(N(C)S(C)(=O)=O)c3)nn2)c1
InChIKey: SYQOYHREUKLDAM-NYFMKLKXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by cell-free FRET assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 652.82, ALogP 5.41, HBA 8, HBD 2, PSA 118.45, QED 0.16
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2cn([C@H](CNCc3cccc(Br)c3)Cc3ccccc3)nn2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: ZJUGXFYQRWKLPE-HPMVVLTCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by cell-free FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 701.69, ALogP 6.17, HBA 7, HBD 2, PSA 109.22, QED 0.15
Compound (SMILES): C#Cc1cccc(NC2CC(O)C(Nc3cccc(-c4cn([C@H](CNCc5cccc(Br)c5)Cc5ccccc5)nn4)c3)CC2O)c1
InChIKey: RUGFNHQZILQKGD-NOECDHMVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by cell-free FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 691.67, ALogP 6.04, HBA 8, HBD 5, PSA 107.26, QED 0.1
Compound (SMILES): C#Cc1cccc(NC2CC(Nc3cccc(-c4cn([C@H](CNCc5cccc(Br)c5)Cc5ccccc5)nn4)c3)C(O)CC2O)c1
InChIKey: MTQZRUPTXKMEGE-NOECDHMVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by cell-free FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 691.67, ALogP 6.04, HBA 8, HBD 5, PSA 107.26, QED 0.1
Compound (SMILES): CN1CCC(NC(=O)c2ccc(-c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc8ccccc8c7)cc6c54)cc3C(F)(F)F)cc2)CC1
InChIKey: YACAVUFIAWVHTR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR-dependent S6K phosphorylation at T389 residue in MEF cells
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 683.73, ALogP 8.26, HBA 6, HBD 1, PSA 80.12, QED 0.18
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)cc1
InChIKey: MHSSNLFVZXULNC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR-dependent S6K phosphorylation at T389 residue in MEF cells
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 600.6, ALogP 7.8, HBA 5, HBD 1, PSA 76.88, QED 0.21
Compound (SMILES): O=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(-c2ccc(COC3CCCCO3)cc2)c(C(F)(F)F)c1
InChIKey: ZKXJKHOTVJDSIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR-dependent S6K phosphorylation at T389 residue in MEF cells
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 657.69, ALogP 9.48, HBA 6, HBD 0, PSA 66.24, QED 0.17
Compound (SMILES): O=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(-c2ccc(CO)cc2)c(C(F)(F)F)c1
InChIKey: HTEIPKYOUOIYFF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR-dependent S6K phosphorylation at T389 residue in MEF cells
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 573.57, ALogP 7.93, HBA 5, HBD 1, PSA 68.01, QED 0.22
Compound (SMILES): O=C(O)c1ccc(-c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)cc1
InChIKey: AUCRNEIQZOBVDA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR-dependent S6K phosphorylation at T389 residue in MEF cells
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 587.56, ALogP 8.14, HBA 5, HBD 1, PSA 85.08, QED 0.21
Compound (SMILES): COC(=O)c1ccc(-c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)cc1
InChIKey: CFIPMCWYVCVQMA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR-dependent S6K phosphorylation at T389 residue in MEF cells
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 601.58, ALogP 8.23, HBA 6, HBD 0, PSA 74.08, QED 0.15
Compound (SMILES): NC(=O)c1ccc(-c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)cc1
InChIKey: XYTYOJCADXAWNH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR-dependent S6K phosphorylation at T389 residue in MEF cells
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 586.57, ALogP 7.54, HBA 5, HBD 1, PSA 90.87, QED 0.22
Compound (SMILES): CN1CCC(NC(=O)c2ccc(-c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc(N)nc7)cc6c54)cc3C(F)(F)F)cc2)CC1
InChIKey: FXCWWJRLKBHALN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR-dependent S6K phosphorylation at T389 residue in MEF cells
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 649.68, ALogP 6.09, HBA 8, HBD 2, PSA 119.03, QED 0.22