lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C2([n+]3nnnn3CCCc3ccccc3)CC2)cc1
InChIKey: NUSJZMACDQUCOD-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 expressed in LTK- cells by whole cell patch clamp assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 320.42, ALogP 2.44, HBA 4, HBD 0, PSA 47.48, QED 0.66
Compound (SMILES): COc1ccc(CC(=O)N2CCSC2c2ccc(C)c(C)c2)cc1
InChIKey: NVIFXZQHKMXUHA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 mediated ultra-rapid delayed rectifier current Ikur in human atrial cells
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 341.48, ALogP 4.13, HBA 3, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): CN1C(=O)C2C(N=C(N3CCCC(CN)C3)N2Cc2ccccc2)N(C)C1=O
InChIKey: GFJYYKSONZQLNI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of rat DPPIV
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 384.48, ALogP 0.75, HBA 6, HBD 1, PSA 85.48, QED 0.83
Compound (SMILES): O=C(Cn1ccc(-c2ccc(C(=O)NO)s2)n1)Nc1cccc(Cl)c1
InChIKey: ITBJYBBUNSWTMI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 376.82, ALogP 3.02, HBA 6, HBD 3, PSA 96.25, QED 0.47
Compound (SMILES): Cn1c(CNCCn2ccc(-c3ccc(C(=O)NO)s3)n2)cc2ccccc21
InChIKey: BGHUSACOCUEUMQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 395.49, ALogP 3.01, HBA 7, HBD 3, PSA 84.11, QED 0.26
Compound (SMILES): O=C(NO)c1ccc(-c2ccccc2)s1
InChIKey: XIQUFDAAPVAKOR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 219.26, ALogP 2.53, HBA 3, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): O=C(NO)c1ccc(-c2ccc(CNCCOc3ccccc3)cn2)s1
InChIKey: KARJWFQZRRZWOM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 369.45, ALogP 3.1, HBA 6, HBD 3, PSA 83.48, QED 0.32
Compound (SMILES): O=C(NO)c1ccc(-c2cccc(CNCc3ccccc3)n2)s1
InChIKey: CFWMQSHMCBIHAZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 339.42, ALogP 3.22, HBA 5, HBD 3, PSA 74.25, QED 0.48
Compound (SMILES): O=C(CCCCCCOc1ccc(N(Cc2ccncc2)C(=O)CCc2c[nH]c3ccccc23)cc1)NO
InChIKey: JSTQHCMNAAOJKV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In vitro inhibition of histone deacetylase activity using HeLa cell nuclear extract as enzyme source
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 514.63, ALogP 5.56, HBA 5, HBD 3, PSA 107.55, QED 0.12
Compound (SMILES): C[C@@H](CC(=O)NC(C)(C)c1ccccc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: QVLODQGODKAXNO-RDJZCZTQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of DPP-4
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 356.47, ALogP 1.92, HBA 4, HBD 2, PSA 85.23, QED 0.78
Compound (SMILES): O=C(NO)c1ccc(-c2ccc(CNCCc3cccc4occc34)cn2)s1
InChIKey: AZIUXHTTZAVKBR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 393.47, ALogP 4.01, HBA 6, HBD 3, PSA 87.39, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)c(OC)c1OC
InChIKey: ROILUYIDWRVROQ-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of DPP-4
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
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: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of DPP-4
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
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: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of DPP-4
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
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: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of DPP-4
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of DPP-4
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
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: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of DPP-4
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 424.47, ALogP 2.64, HBA 4, HBD 2, PSA 85.23, QED 0.67
Compound (SMILES): O=C(NO)c1ccc(-c2ccc(CCNCc3ccc(F)cc3)cn2)s1
InChIKey: VVYDKHKXSBFRCC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 371.44, ALogP 3.4, HBA 5, HBD 3, PSA 74.25, QED 0.34
Compound (SMILES): O=C(NO)c1ccc(-c2ccc(CCNCc3ccc4c(c3)OCO4)cn2)s1
InChIKey: RJJKCRKPOTYBOH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 397.46, ALogP 2.99, HBA 7, HBD 3, PSA 92.71, QED 0.32
Compound (SMILES): CC(=O)NCC(=O)N1CCC[C@H]1B(O)O
InChIKey: UUOZISWTWURDGU-ZETCQYMHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition constant against DPP-4
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 214.03
Compound (SMILES): CC(C)(CC(=O)NCCc1cccc(C(F)(F)F)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: IGYHSDWPUFRCJU-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of DPP-4
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
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: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of DPP-4
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 424.47, ALogP 2.64, HBA 4, HBD 2, PSA 85.23, QED 0.67
Compound (SMILES): CC(Cc1ccccc1)C(=O)SCCCCCCC(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: JIZWLTGEKASELT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.67, ALogP 6.84, HBA 5, HBD 1, PSA 59.06, QED 0.3
Compound (SMILES): COc1ccc(CCNC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cc1OC
InChIKey: HDAROEOKOYDDTM-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of DPP-4
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 416.52, ALogP 1.64, HBA 6, HBD 2, PSA 103.69, QED 0.6
Compound (SMILES): O=C(NO)c1ccc(-c2ccc(CNCc3ccc4c(c3)OCCO4)cn2)s1
InChIKey: YOYFONFFLTXTEH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 397.46, ALogP 2.99, HBA 7, HBD 3, PSA 92.71, QED 0.44
Compound (SMILES): O=C(NO)c1ccc(-c2ccc(CNCc3ccc(-c4ccccc4)cc3)cn2)s1
InChIKey: XNMFQNCFHIDRRG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 415.52, ALogP 4.89, HBA 5, HBD 3, PSA 74.25, QED 0.3
Compound (SMILES): CC(C)(CC(=O)NCCc1ccc(Cl)c(Cl)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: AIIBJXVJEZDHSD-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of DPP-4
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 425.36, ALogP 2.92, HBA 4, HBD 2, PSA 85.23, QED 0.67
Compound (SMILES): CC(C)C(=O)NCC(=O)N1CCC[C@H]1B(O)O
InChIKey: XGTQGHHNJPRPPY-QMMMGPOBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition constant against DPP-4
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 242.08
Compound (SMILES): CC(C)(C)C(=O)NCC(=O)N1CCC[C@H]1B(O)O
InChIKey: WDLHHKVPFXMOGF-QMMMGPOBSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory constant against POP
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 256.11
Compound (SMILES): O=C(NCC(=O)N1CCC[C@H]1B(O)O)C1CCCC1
InChIKey: KXDXUFDMNMEQHZ-JTQLQIEISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition constant against DPP-4
Measurement: Ki = 9080 nM (pChEMBL 5.039999961853027)
Descriptors: MW 268.12
Compound (SMILES): CC(C)(CC(=O)NCCc1ccccn1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: BTCJSOFYQQCEIJ-INIZCTEOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of DPP-4
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 357.46, ALogP 1.01, HBA 5, HBD 2, PSA 98.12, QED 0.72
Compound (SMILES): O=C(CCCCCSc1nc(Cc2ccccc2)cc(=O)[nH]1)NO
InChIKey: YDVCEIGTXDMBFG-UHFFFAOYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against Histone deacetylase 2 in maize
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 347.44, ALogP 2.52, HBA 5, HBD 3, PSA 95.08, QED 0.21
Compound (SMILES): O=C(NCC(=O)N1CCC[C@H]1B(O)O)C1CCCCC1
InChIKey: BDSCRXMWRYZJKF-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin)
Measurement: Ki = 9080 nM (pChEMBL 5.039999961853027)
Descriptors: MW 282.15
Compound (SMILES): O=C(NO)c1ccc(-c2ccc(CNCCc3ccc(F)cc3)cn2)s1
InChIKey: MSAULHJRSYUDMN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 371.44, ALogP 3.4, HBA 5, HBD 3, PSA 74.25, QED 0.34
Compound (SMILES): O=C(NO)c1ccc(-c2ccc(CNCCc3ccccc3F)cn2)s1
InChIKey: ZWMIYEOICKKXND-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 371.44, ALogP 3.4, HBA 5, HBD 3, PSA 74.25, QED 0.34
Compound (SMILES): Cc1ncc(CO)c(CNc2ccc(OCCCCCCC(=O)NO)cc2)c1O
InChIKey: AELUQUIOEKLWII-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In vitro inhibition of histone deacetylase activity using HeLa cell nuclear extract as enzyme source
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 403.48, ALogP 3.03, HBA 7, HBD 5, PSA 123.94, QED 0.21
Compound (SMILES): O=C(CCCCSc1nc(-c2ccccc2)cc(=O)[nH]1)NO
InChIKey: RZORLCCEOIZMPJ-UHFFFAOYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of maize HD2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 319.39, ALogP 2.2, HBA 5, HBD 3, PSA 95.08, QED 0.24
Compound (SMILES): O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1ccccc1
InChIKey: BJXRITATJHJPJM-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition constant against DPP-4
Measurement: Ki = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 276.1
Compound (SMILES): O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1cc(Cl)ccc1Cl
InChIKey: HWVLQZVEKAYKOF-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition constant against DPP-4
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 344.99
Compound (SMILES): CC(=O)N(C)CC(=O)N1CCC[C@H]1B(O)O
InChIKey: RORVKNCKCFHQRE-QMMMGPOBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition constant against DPP-4
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 228.06
Compound (SMILES): C[C@H](CCc1ccc(C(N)=O)cc1)NCC(=O)c1ccccc1
InChIKey: DXOVKHVQJMNQMP-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-IV
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 310.4, ALogP 2.58, HBA 3, HBD 2, PSA 72.19, QED 0.74
Compound (SMILES): O=C(NO)c1ccc(-c2ccc(CNCCc3ccccc3Cl)cn2)s1
InChIKey: KIWSZJIPORNTJS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 387.89, ALogP 3.91, HBA 5, HBD 3, PSA 74.25, QED 0.33
Compound (SMILES): CC(C)C(=O)N(C)CC(=O)N1CCC[C@H]1B(O)O
InChIKey: FYJNFZCANSKRDW-VIFPVBQESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition constant against DPP-4
Measurement: Ki = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 256.11
Compound (SMILES): CN(CC(=O)N1CCC[C@H]1B(O)O)C(=O)c1ccccc1
InChIKey: YSKGDNNCJVHEKT-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition constant against DPP-4
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 290.13
Compound (SMILES): COc1ccccc1CCNCc1ccc(-c2ccc(C(=O)NO)s2)nc1
InChIKey: SNEORBKNQFKYHW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 383.47, ALogP 3.27, HBA 6, HBD 3, PSA 83.48, QED 0.32
Compound (SMILES): Cc1ccccc1CCNCc1ccc(-c2ccc(C(=O)NO)s2)nc1
InChIKey: VAJDOIPCQZKIMK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 367.47, ALogP 3.57, HBA 5, HBD 3, PSA 74.25, QED 0.34
Compound (SMILES): CN(CC(=O)N1CCC[C@H]1B(O)O)C(=O)C1CCC(=O)N1
InChIKey: GVCXDPXWUCFOOE-GKAPJAKFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition constant against DPP-4
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 297.12
Compound (SMILES): O=C1CSC(c2ccc(Cl)c(Cl)c2)N1OCc1ccccc1
InChIKey: GNVMQSCZKNCLHV-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 mediated ultra-rapid delayed rectifier current Ikur in human atrial cells
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 354.26, ALogP 4.7, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): O=C(NO)c1ccc(-c2ccc(CN3CCc4ccccc4C3)cn2)s1
InChIKey: SLUPFGOMEYGYGB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 365.46, ALogP 3.49, HBA 5, HBD 2, PSA 65.46, QED 0.55
Compound (SMILES): C[C@H](CCc1ccc(C(N)=O)cc1)NCC(=O)c1ccc(F)cc1
InChIKey: OIWWNWQZJJKBTR-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-IV
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 328.39, ALogP 2.72, HBA 3, HBD 2, PSA 72.19, QED 0.73
Compound (SMILES): C[C@H](CCc1ccc(C(N)=O)cc1)NCC(=O)c1ccc(F)c(F)c1
InChIKey: UVQQKWLGLLGFQP-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-IV
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 346.38, ALogP 2.86, HBA 3, HBD 2, PSA 72.19, QED 0.72
Compound (SMILES): CS(=O)(=O)NCC(=O)N1CCC[C@H]1B(O)O
InChIKey: MDFBZNLEARJOSF-LURJTMIESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition constant against DPP-4
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 250.08
Compound (SMILES): CC(=O)N[C@H](C)C(=O)N1CCC[C@H]1B(O)O
InChIKey: METFGSCNIQTFJC-SVRRBLITSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human PREP using Z-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 228.06
Compound (SMILES): O=C1c2ccccc2CN1CC(=O)N1CCC[C@H]1B(O)O
InChIKey: SJCJCRMVAKSLPL-LBPRGKRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Hi5 insect cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 288.11
Compound (SMILES): O=C(NO)c1ccc(-c2ccc(CNCCc3ccccc3)cn2)s1
InChIKey: VEZBAVITAWDRDG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 353.45, ALogP 3.26, HBA 5, HBD 3, PSA 74.25, QED 0.35
Compound (SMILES): C[C@H](CCc1ccc(C(N)=O)cc1)NCC(=O)c1ccccc1F
InChIKey: IDLXJGUCYFYTPW-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-IV
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 328.39, ALogP 2.72, HBA 3, HBD 2, PSA 72.19, QED 0.73
Compound (SMILES): C[C@H](CCc1ccc(C(N)=O)cc1)NCC(=O)c1ccc(Cl)cc1
InChIKey: SFVFCCXCBNGYQT-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-IV
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 344.84, ALogP 3.23, HBA 3, HBD 2, PSA 72.19, QED 0.72
Compound (SMILES): O=C(CCC(=O)N1CCC[C@H]1B(O)O)c1ccccc1
InChIKey: HWDDQAHIIBHBMA-ZDUSSCGKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory constant against POP
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 275.11
Compound (SMILES): O=C(Cn1ccccc1=O)N1CCC[C@H]1B(O)O
InChIKey: HELGOYPZOTYVLE-VIFPVBQESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory constant against POP
Measurement: Ki = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 250.06
Compound (SMILES): O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1c(Cl)cccc1Cl
InChIKey: YFJWJINWDUEJAY-JTQLQIEISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition constant against DPP-4
Measurement: Ki = 6871 nM (pChEMBL 5.159999847412109)
Descriptors: MW 344.99
Compound (SMILES): CC(C)(CC(=O)NCc1ccccc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: VCMMBKWGNSTLBG-INIZCTEOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of DPP-4
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
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: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of DPP-4
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 410.44, ALogP 2.59, HBA 4, HBD 2, PSA 85.23, QED 0.72
Compound (SMILES): Cc1cccc(CCNCc2ccc(-c3ccc(C(=O)NO)s3)nc2)c1
InChIKey: YWUABEGRSWGEQE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 367.47, ALogP 3.57, HBA 5, HBD 3, PSA 74.25, QED 0.34
Compound (SMILES): Cc1ccc(CCNCc2ccc(-c3ccc(C(=O)NO)s3)nc2)cc1
InChIKey: OGZVMVDHLZMNCK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 367.47, ALogP 3.57, HBA 5, HBD 3, PSA 74.25, QED 0.34
Compound (SMILES): CC(C)(CC(=O)Nc1ccccc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: PPSRGAZIBYECDN-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of DPP-4
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
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: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of DPP-4
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
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: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of DPP-4
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 343.43, ALogP 0.97, HBA 5, HBD 2, PSA 98.12, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)CN[C@H](C)CCc2ccc(C(N)=O)cc2)cc1
InChIKey: CUDFVFHWGNLDHN-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-IV
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 324.42, ALogP 2.89, HBA 3, HBD 2, PSA 72.19, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cc1
InChIKey: ZTUSJFLWBNPCAB-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of DPP-4
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
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: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of DPP-4
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
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: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of DPP-4
Measurement: IC50 = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 356.47, ALogP 1.92, HBA 4, HBD 2, PSA 85.23, QED 0.78
Compound (SMILES): O=C(NO)c1ccc(-c2ccc(CNCCc3c[nH]c4ccccc34)cn2)s1
InChIKey: FDZABUSMDZEBGC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 392.48, ALogP 3.74, HBA 5, HBD 4, PSA 90.04, QED 0.22
Compound (SMILES): Cc1ccc(NC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cc1C
InChIKey: DPRHOFRTDANSFY-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of DPP-4
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
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: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of DPP-4
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 388.47, ALogP 1.92, HBA 6, HBD 2, PSA 103.69, QED 0.71
Compound (SMILES): O=C(CCCCCNC(=O)NC1CCCCC1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: BAAVBNWTQPDVQS-VMPREFPWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 589.74, ALogP 4.2, HBA 4, HBD 6, PSA 152.42, QED 0.15
Compound (SMILES): C#CCCCNC(=O)[C@H](CC(N)=O)NC(=O)C1(NC(=O)[C@H](Cc2ccc(CP(=O)(O)O)cc2)NC(=O)CN=[N+]=[N-])CCCCC1
InChIKey: YXVHLEHNODYNLL-VXKWHMMOSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to Grb2-SH2 domain
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 646.64, ALogP 0.41, HBA 7, HBD 7, PSA 265.78, QED 0.03
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(CP(=O)(O)O)cc2)NC(=O)Cn2cc(nn2)CCCNC1=O
InChIKey: JEJIUKMBFQBJQM-VXKWHMMOSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to Grb2-SH2 domain
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 646.64, ALogP -1.07, HBA 9, HBD 7, PSA 247.73, QED 0.19
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](Cc2ccc(CP(=O)(O)O)cc2)NC(=O)Cn2cc(nn2)CCCNC1=O
InChIKey: JEJIUKMBFQBJQM-YADHBBJMSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to Grb2-SH2 domain
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 646.64, ALogP -1.07, HBA 9, HBD 7, PSA 247.73, QED 0.19
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(CP(=O)(O)O)cc2)NC(=O)Cn2cc(nn2)CCCNC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(CP(=O)(O)O)cc2)NC(=O)Cn2cc(nn2)CCCNC1=O
InChIKey: FGRLLBKQHNTRTQ-ITMZJIMRSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to Grb2-SH2 domain
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1293.28
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](Cc2ccc(CP(=O)(O)O)cc2)NC(=O)Cn2cc(nn2)CCCNC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@@H](Cc2ccc(CP(=O)(O)O)cc2)NC(=O)Cn2cc(nn2)CCCNC1=O
InChIKey: FGRLLBKQHNTRTQ-QHQGJXSCSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to Grb2-SH2 domain
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 1293.28
Compound (SMILES): CCCCCNC(=O)[C@H](CC(N)=O)NC(=O)C1(NC(=O)[C@H](Cc2ccc(CP(=O)(O)O)cc2)NC(=O)Cn2cc(CCCNC(=O)[C@H](CC(N)=O)NC(=O)C3(NC(=O)[C@H](Cc4ccc(CP(=O)(O)O)cc4)NC(C)=O)CCCCC3)nn2)CCCCC1
InChIKey: OBIHYPWJWZYHKY-HRBFTXTFSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to Grb2-SH2 domain
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1256.3
Compound (SMILES): C[C@H](c1nc(-c2ccccc2)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: PCDUMSZJKQYNPZ-AAEUAGOBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 990 nM (pChEMBL 6)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 379.44, ALogP 0.44, HBA 7, HBD 2, PSA 145.41, QED 0.77
Compound (SMILES): O=C(O)CCNC(=O)c1cccc(C(=O)Nc2ccc3c(c2)CNCC3)c1
InChIKey: MPYXISYAFIYYRD-UHFFFAOYSA-N
Target: Integrin alpha-2/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Displacement of FITC-Fg from integrin alpha2beta3 receptor expressed in human activated platelets
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 367.41, ALogP 1.79, HBA 4, HBD 4, PSA 107.53, QED 0.62
Compound (SMILES): O=C(O)CC(NC(=O)c1cccc(C(=O)Nc2ccc3c(c2)CNCC3)c1)c1ccccc1
InChIKey: OCNALRIBAIFGLP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet rich plasma
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 443.5, ALogP 3.53, HBA 4, HBD 4, PSA 107.53, QED 0.45
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 393.47, ALogP 1.16, HBA 7, HBD 2, PSA 131.42, QED 0.75
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)c2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1
InChIKey: VHKHAQYPTPVIAP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet rich plasma
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 473.53, ALogP 3.54, HBA 5, HBD 4, PSA 116.76, QED 0.4
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)c2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1OC
InChIKey: KCPZTHQHJHVUCK-UHFFFAOYSA-N
Target: Integrin alpha-2/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Displacement of FITC-Fg from integrin alpha2beta3 receptor expressed in human activated platelets
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 503.56, ALogP 3.55, HBA 6, HBD 4, PSA 125.99, QED 0.35
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 7360 nM (pChEMBL 5.130000114440918)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 336.34, ALogP 2.07, HBA 5, HBD 1, PSA 85.25, QED 0.92
Compound (SMILES): O=C(O)CCNC(=O)c1cc(C(=O)Nc2ccc3c(c2)CNCC3)cc([N+](=O)[O-])c1
InChIKey: VGPKJRDGGNBIGH-UHFFFAOYSA-N
Target: Integrin alpha-2/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Displacement of FITC-Fg from integrin alpha2beta3 receptor expressed in human activated platelets
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 412.4, ALogP 1.7, HBA 6, HBD 4, PSA 150.67, QED 0.4
Compound (SMILES): O=C(O)CC(NC(=O)c1cc(C(=O)Nc2ccc3c(c2)CNCC3)cc([N+](=O)[O-])c1)c1ccccc1
InChIKey: JCOVTLVBRHTAIH-UHFFFAOYSA-N
Target: Integrin alpha-2/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Displacement of FITC-Fg from integrin alpha2beta3 receptor expressed in human activated platelets
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 488.5, ALogP 3.44, HBA 6, HBD 4, PSA 150.67, QED 0.28
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 413.7, ALogP 3.21, HBA 5, HBD 1, PSA 85.25, QED 0.83
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)c2cc(C(=O)Nc3ccc4c(c3)CNCC4)cc([N+](=O)[O-])c2)cc1
InChIKey: FWTBEVQUAGZEME-UHFFFAOYSA-N
Target: Integrin alpha-2/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Displacement of FITC-Fg from integrin alpha2beta3 receptor expressed in human activated platelets
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 518.53, ALogP 3.45, HBA 7, HBD 4, PSA 159.9, QED 0.25
Compound (SMILES): C[C@H](c1nc(-c2ccc(F)cc2Cl)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: DQMBDCHZGNSUPU-ZANVPECISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 427.91, ALogP 1.81, HBA 7, HBD 2, PSA 131.42, QED 0.72
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)c2cc(C(=O)Nc3ccc4c(c3)CNCC4)cc([N+](=O)[O-])c2)cc1OC
InChIKey: GXEBJYPYNMZCSZ-UHFFFAOYSA-N
Target: Integrin alpha-2/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Displacement of FITC-Fg from integrin alpha2beta3 receptor expressed in human activated platelets
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 548.55, ALogP 3.46, HBA 8, HBD 4, PSA 169.13, QED 0.22
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 396.44, ALogP 1.33, HBA 7, HBD 1, PSA 119.39, QED 0.81
Compound (SMILES): CC(C)Cn1c2ccc(N)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: NTSCVTQLXOMFGW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 399.5, ALogP 3.78, HBA 5, HBD 2, PSA 77.87, QED 0.5
Compound (SMILES): CCn1c2ccc(NC(=O)Nc3ccc(OC)cc3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: OCDRUSMBIZEVJV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 520.59, ALogP 5.21, HBA 6, HBD 3, PSA 102.21, QED 0.3
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 430.89, ALogP 1.79, HBA 7, HBD 1, PSA 119.39, QED 0.77
Compound (SMILES): CCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1ccccc1
InChIKey: CVADUNUZYYADMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain
Measurement: Ki = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 339.44, ALogP 5.95, HBA 2, HBD 0, PSA 22, QED 0.41
Compound (SMILES): CCCn1c2ccc(NC(=O)Nc3ccc(OC)cc3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: XCSJZQINTSVQMV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 534.62, ALogP 5.6, HBA 6, HBD 3, PSA 102.21, QED 0.27
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP expressed in baculovirus system
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 470.95, ALogP 2.57, HBA 7, HBD 1, PSA 119.39, QED 0.66
Compound (SMILES): CCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1ccccc1
InChIKey: PTIAQHRJOQEMCO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 353.47, ALogP 6.34, HBA 2, HBD 0, PSA 22, QED 0.37
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1ccccc1
InChIKey: JLXYYSHMURZHKI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 367.49, ALogP 6.73, HBA 2, HBD 0, PSA 22, QED 0.26
Compound (SMILES): CCCn1c2ccc(NC(=O)Nc3ccc(SC)cc3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: HVRPPODXOQOJHV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 550.69, ALogP 6.31, HBA 6, HBD 3, PSA 92.98, QED 0.22
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 472.97, ALogP 2.82, HBA 7, HBD 1, PSA 119.39, QED 0.66
Compound (SMILES): CCCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1ccccc1
InChIKey: FRMYAMAGHYHNKF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 381.52, ALogP 7.12, HBA 2, HBD 0, PSA 22, QED 0.24
Compound (SMILES): CCCCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1ccccc1
InChIKey: JDBFNFBWXVCTSA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 395.55, ALogP 7.51, HBA 2, HBD 0, PSA 22, QED 0.21
Compound (SMILES): CCCn1c2ccc(NC(=O)Nc3ccc(C)cc3)cc2c2c3c(c4c(c21)CC(C=N)=CC4)C(=O)NC3
InChIKey: ACZUPBJBDZROIE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 491.6, ALogP 6.07, HBA 4, HBD 4, PSA 99.01, QED 0.25
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 436.51, ALogP 1.92, HBA 7, HBD 1, PSA 119.39, QED 0.7
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1ccccc1C
InChIKey: HZMLAMXVETUEJZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 381.52, ALogP 7.04, HBA 2, HBD 0, PSA 22, QED 0.25
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1ccccc1CC
InChIKey: SNWJCZXZSGPAJM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 395.55, ALogP 7.29, HBA 2, HBD 0, PSA 22, QED 0.23
Compound (SMILES): CCCn1c2ccc(NC(=O)Nc3cccs3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: BPLNFUAFUVFZQM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 510.62, ALogP 5.65, HBA 6, HBD 3, PSA 92.98, QED 0.29
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 450.54, ALogP 2.23, HBA 7, HBD 1, PSA 119.39, QED 0.69
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1ccccc1CCCC
InChIKey: LDGBUSJKRUNXPK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 423.6, ALogP 8.07, HBA 2, HBD 0, PSA 22, QED 0.19
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1ccccc1OC
InChIKey: RWYPPHVLXFTKAG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 397.52, ALogP 6.74, HBA 3, HBD 0, PSA 31.23, QED 0.24
Compound (SMILES): CCCn1c2ccc(NC(=O)Nc3cc(C)ccc3F)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: LHKZHHCURPMTGS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 536.61, ALogP 6.04, HBA 5, HBD 3, PSA 92.98, QED 0.26