lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCc1cc(N)c2cc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: IQVXYTILPWMXFT-MDWZMJQESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Stimulation of IP3-coupled mobilization of calcium in HEK293 cells expressing MCH-R1
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 427.47, ALogP 6.22, HBA 3, HBD 2, PSA 68.01, QED 0.35
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(F)cc2)nc1)[C@H]1CCc2cc(CN3CCNC(=O)C3)ccc2C1
InChIKey: YJAPXTJNXJHOJK-VWLOTQADSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-R1 expressed in HEK293 cells
Measurement: Ki = 3465 nM (pChEMBL 5.460000038146973)
Descriptors: MW 472.56, ALogP 3.45, HBA 4, HBD 1, PSA 65.54, QED 0.62
Compound (SMILES): CC(C)c1cc(N)c2cc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: UTLNVRVJGSEJHT-BJMVGYQFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Stimulation of IP3-coupled mobilization of calcium in HEK293 cells expressing MCH-R1
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 399.42, ALogP 5.61, HBA 3, HBD 2, PSA 68.01, QED 0.56
Compound (SMILES): CCN(CC)Cc1ccc(CCN2CCn3nc(C(=O)Nc4cccc(C(F)(F)F)c4)cc3C2=O)cc1
InChIKey: HWMTVEWDXBCRIR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-R1 expressed in HEK293 cells
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 513.56, ALogP 4.69, HBA 5, HBD 1, PSA 70.47, QED 0.45
Compound (SMILES): CCC(C)c1cc(N)c2cc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: BLQVRMCVQJLLPJ-IZZDOVSWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Stimulation of IP3-coupled mobilization of calcium in HEK293 cells expressing MCH-R1
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 413.44, ALogP 6, HBA 3, HBD 2, PSA 68.01, QED 0.5
Compound (SMILES): O=C(c1ccc(F)cc1)c1cc2n(c1)CCN(CCc1ccc(CN3CCCCC3)cc1)C2=O
InChIKey: QQOASLXUOYHQBH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-R1 expressed in HEK293 cells
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 459.57, ALogP 4.54, HBA 4, HBD 0, PSA 45.55, QED 0.49
Compound (SMILES): O=C1c2cc(Cc3ccc(F)cc3)cn2CCN1CCc1ccc(CN2CCCCC2)cc1
InChIKey: WBVAZKKBRDFWSE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-R1 expressed in HEK293 cells
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 445.58, ALogP 4.9, HBA 3, HBD 0, PSA 28.48, QED 0.52
Compound (SMILES): O=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CC4CC3CO4)ccc2c1
InChIKey: DCTXDZRQZOKNLS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Stimulation of IP3-coupled mobilization of calcium in HEK293 cells expressing rat MCH-R1
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 441.45, ALogP 4.8, HBA 4, HBD 1, PSA 54.46, QED 0.62
Compound (SMILES): Cc1nc(N(C)CCN(C)C)nc2ccc(NC(=O)COc3ccc(C(F)(F)F)cc3)cc12
InChIKey: ZALRLWFCZSVMRA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of MCH-mediated calcium influx into MCH-R1 expressing cells
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 461.49, ALogP 3.97, HBA 6, HBD 1, PSA 70.59, QED 0.55
Compound (SMILES): O=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CC4CC3CN4)ccc2c1
InChIKey: VQQHZQHBXFLNTH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Stimulation of IP3-coupled mobilization of calcium in HEK293 cells expressing rat MCH-R1
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 440.47, ALogP 4.38, HBA 4, HBD 2, PSA 57.26, QED 0.62
Compound (SMILES): CCN(CC)c1ccc2cc(NC(=O)CCc3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: UQMWZLFAACNVCC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Stimulation of IP3-coupled mobilization of calcium in HEK293 cells expressing rat MCH-R1
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 415.46, ALogP 5.67, HBA 3, HBD 1, PSA 45.23, QED 0.54
Compound (SMILES): O=C(COc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CCCC3)[nH]c2c1
InChIKey: UWZAIHJEZDRIJB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of MCH-mediated calcium influx into MCH-R1 expressing cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 404.39, ALogP 4.2, HBA 4, HBD 2, PSA 70.25, QED 0.67
Compound (SMILES): O=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CCC4(CCNC4)C3)ccc2c1
InChIKey: APRWXACNSKEQER-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Stimulation of IP3-coupled mobilization of calcium in HEK293 cells expressing rat MCH-R1
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 468.52, ALogP 5.01, HBA 4, HBD 2, PSA 57.26, QED 0.55
Compound (SMILES): Nc1cc(C2CCCCC2)nc2ccc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)cc12
InChIKey: HUBNHNXKNZPWEP-MDWZMJQESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Stimulation of IP3-coupled mobilization of calcium in HEK293 cells expressing MCH-R1
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 439.48, ALogP 6.54, HBA 3, HBD 2, PSA 68.01, QED 0.45
Compound (SMILES): Cn1c(N2CCCC2)nc2ccc(NC(=O)COc3ccc(C(F)(F)F)cc3)cc21
InChIKey: BHTNQFXUFJJYNG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of MCH-mediated calcium influx into MCH-R1 expressing cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 418.42, ALogP 4.21, HBA 5, HBD 1, PSA 59.39, QED 0.67
Compound (SMILES): Nc1cc(-c2ccccc2)nc2ccc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)cc12
InChIKey: ZJZXOZUWWIPLAR-MDWZMJQESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Stimulation of IP3-coupled mobilization of calcium in HEK293 cells expressing MCH-R1
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 433.43, ALogP 6.15, HBA 3, HBD 2, PSA 68.01, QED 0.38
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc3nc(N4CCCC4)nc(C)c3c2)cc1
InChIKey: YXNSFDJSYOVION-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of MCH-mediated calcium influx into MCH-R1 expressing cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 392.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.58, QED 0.69
Compound (SMILES): Nc1ccc2cc(NC(=O)CCc3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: AAOYBQGKRBCNLH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Stimulation of IP3-coupled mobilization of calcium in HEK293 cells expressing rat MCH-R1
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 359.35, ALogP 4.41, HBA 3, HBD 2, PSA 68.01, QED 0.73
Compound (SMILES): Cc1nc(N2CCCC2)nc2ccc(NC(=O)COc3ccc(C(F)(F)F)cc3)cc12
InChIKey: UPUPELYLRJEQHO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of MCH-mediated calcium influx into MCH-R1 expressing cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 430.43, ALogP 4.57, HBA 5, HBD 1, PSA 67.35, QED 0.64
Compound (SMILES): CN(C)Cc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(-c3cccnc3)cc1)C2
InChIKey: GSZFEVMVIMZBDA-VWLOTQADSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-R1 expressed in HEK293 cells
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 399.54, ALogP 4.44, HBA 3, HBD 0, PSA 36.44, QED 0.64
Compound (SMILES): Cc1nc(N2CCCC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: MXDQNCXNQJMIEH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG in patch-clamp assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.88, ALogP 4.21, HBA 5, HBD 1, PSA 67.35, QED 0.7
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cc2n(c1)CCN(CCc1ccc(CN3CCCCC3)cc1)C2=O
InChIKey: JMKYNJVJUWFQSD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-R1 expressed in HEK293 cells
Measurement: Ki = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 474.58, ALogP 4.56, HBA 4, HBD 1, PSA 57.58, QED 0.55
Compound (SMILES): CCCc1cc(NC2CCC2)c2cc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: UKBMUBRWLVXPNM-NTEUORMPSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Stimulation of IP3-coupled mobilization of calcium in HEK293 cells expressing MCH-R1
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 453.51, ALogP 6.82, HBA 3, HBD 2, PSA 54.02, QED 0.39
Compound (SMILES): CCCc1cc(N(C)C)c2cc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: GNDQGVNJNAVFDD-MDWZMJQESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Stimulation of IP3-coupled mobilization of calcium in HEK293 cells expressing MCH-R1
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 427.47, ALogP 5.92, HBA 3, HBD 1, PSA 45.23, QED 0.5
Compound (SMILES): CN(C)Cc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(-c3ccccc3)cn1)C2
InChIKey: NKDFBHULJVFUTN-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of binding to hERG
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.54, ALogP 4.44, HBA 3, HBD 0, PSA 36.44, QED 0.64
Compound (SMILES): CCCc1cc(OC)c2cc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: TVBKXEOKCXABIN-KPKJPENVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Stimulation of IP3-coupled mobilization of calcium in HEK293 cells expressing MCH-R1
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 414.43, ALogP 5.87, HBA 3, HBD 1, PSA 51.22, QED 0.51
Compound (SMILES): CCCc1cc(NC)c2cc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: JLDGJZRXFXDALD-KPKJPENVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Stimulation of IP3-coupled mobilization of calcium in HEK293 cells expressing MCH-R1
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 413.44, ALogP 5.9, HBA 3, HBD 2, PSA 54.02, QED 0.49
Compound (SMILES): CCCc1cc(NCC)c2cc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)ccc2n1
InChIKey: JXYWPRQUTYZSHK-MDWZMJQESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Stimulation of IP3-coupled mobilization of calcium in HEK293 cells expressing MCH-R1
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 427.47, ALogP 6.29, HBA 3, HBD 2, PSA 54.02, QED 0.44
Compound (SMILES): CN1CCN(CCCN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(CN5CCC[C@H]5CO)c4)C[C@@H]3C2)CC1
InChIKey: CQLUIXRFWRPBOB-CWFKBQJKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 592.78, ALogP 4.75, HBA 6, HBD 2, PSA 61.87, QED 0.35
Compound (SMILES): CCCc1cc(N)c2cc(NC(=O)/C=C/c3ccc(Br)cc3)ccc2n1
InChIKey: JIRMOXSVSBTLPR-IZZDOVSWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Stimulation of IP3-coupled mobilization of calcium in HEK293 cells expressing MCH-R1
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 410.32, ALogP 5.18, HBA 3, HBD 2, PSA 68.01, QED 0.57
Compound (SMILES): CCCc1cc(N)c2cc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)ccc2n1
InChIKey: IBCKNMVVKQTDGB-WEVVVXLNSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Stimulation of IP3-coupled mobilization of calcium in HEK293 cells expressing MCH-R1
Measurement: EC50 = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 400.31, ALogP 5.73, HBA 3, HBD 2, PSA 68.01, QED 0.54
Compound (SMILES): CN(C)Cc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(-c3ccc(F)cc3)cc1)C2
InChIKey: YPJHELJTCJBMJE-SANMLTNESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of binding to hERG
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 416.54, ALogP 5.18, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(F)cc2)cc1)[C@H]1CCc2cc(CN3CCN(C(N)=O)CC3)ccc2C1
InChIKey: BOZHYJXZRTYKQA-NDEPHWFRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of binding to hERG
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 500.62, ALogP 4.32, HBA 3, HBD 1, PSA 69.88, QED 0.57
Compound (SMILES): CN(C)CCN(C)c1nc2ccc(NC(=O)COc3ccc(C(F)(F)F)cc3)cc2n1C
InChIKey: KMPCTCXLXOJTGD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 125I-[Phe13,Tyr19]-MCH from MCH-R1 expressing cell membranes
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 449.48, ALogP 3.61, HBA 6, HBD 1, PSA 62.63, QED 0.57
Compound (SMILES): O=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CCCCCC3)ccc2c1
InChIKey: SEMAZIYLKBENKU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Stimulation of IP3-coupled mobilization of calcium in HEK293 cells expressing rat MCH-R1
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 441.5, ALogP 6.21, HBA 3, HBD 1, PSA 45.23, QED 0.51
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)C(=O)NCCc3c(-c4ccccc4)[nH]c4ccccc34)c2c1
InChIKey: WAUOSDUSMVNOQK-UMSFTDKQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (mean IC50)
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 606.77, ALogP 6.56, HBA 4, HBD 4, PSA 116.08, QED 0.1
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)NO)C(=O)NCCc3c(-c4ccccc4)[nH]c4ccccc34)c2c1
InChIKey: VBWCMILVHANAGG-YTTGMZPUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (mean IC50)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 623.75, ALogP 5.48, HBA 5, HBD 6, PSA 148.34, QED 0.05
Compound (SMILES): CCc1c2c(n(C)c1CC)CCC/C2=N\OC(=O)Nc1ccccc1
InChIKey: IPBYCCUTXNVVAE-CJLVFECKSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 339.44, ALogP 4.44, HBA 4, HBD 1, PSA 55.62, QED 0.66
Compound (SMILES): CC(=O)CCCCC[C@H](NC(C)=O)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: UEGWDPZGBSMNFF-VWLOTQADSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 from human HeLa cells
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 447.58, ALogP 4.54, HBA 3, HBD 3, PSA 91.06, QED 0.36
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)c1cncs1)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: GXQSQZKYJSEKFV-VWLOTQADSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (mean IC50)
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 516.67, ALogP 5.29, HBA 5, HBD 3, PSA 103.95, QED 0.21
Compound (SMILES): CCc1c(C)[nH]c2c1/C(=N/NC(=O)Nc1ccccc1)CCC2
InChIKey: ODLRLBPCVCWBFC-LTGZKZEYSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 310.4, ALogP 3.75, HBA 2, HBD 3, PSA 69.28, QED 0.74
Compound (SMILES): CCc1c(C)[nH]c2c1/C(=N/OC(=O)Nc1ccccc1)CCC2
InChIKey: NATLTWZVCBHRJN-LTGZKZEYSA-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 311.38, ALogP 4.17, HBA 3, HBD 2, PSA 66.48, QED 0.66
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)C1CCCCN1C)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: ORYJSCZSOMBCKS-XLTVJXRZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 from human HeLa cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 530.71, ALogP 5, HBA 4, HBD 3, PSA 94.3, QED 0.27
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)C1CCCCN1C)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: MVGAXXKEFDOLGL-AIBWNMTMSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (mean IC50)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 470.64, ALogP 4.26, HBA 6, HBD 2, PSA 91.4, QED 0.48
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)C1CCCN(C)C1)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: MZFRPAGQFCHYTI-QFCCLOIZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (mean IC50)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 530.71, ALogP 4.86, HBA 4, HBD 3, PSA 94.3, QED 0.28
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)C1)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: ZLBAKXHFMPRKNL-AZKKKJBWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (mean IC50)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 516.69, ALogP 4.47, HBA 4, HBD 3, PSA 94.3, QED 0.29
Compound (SMILES): C[C@@H]1C(=O)NCCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: SWKGZJAAGSVROJ-MWLCHTKSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of QPP dipeptidylpeptidase II
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 343.35, ALogP 1.1, HBA 3, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): N[C@@H](CC(=O)N1CCCNC(=O)[C@H]1Cc1ccccn1)Cc1cc(F)c(F)cc1F
InChIKey: AJPVAEHWFMNAAQ-AUUYWEPGSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of QPP dipeptidylpeptidase II
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 420.44, ALogP 1.72, HBA 4, HBD 2, PSA 88.32, QED 0.7
Compound (SMILES): N[C@@H](CC(=O)N1CCCNC(=O)[C@H]1Cc1cnccn1)Cc1cc(F)c(F)cc1F
InChIKey: YRMGQTBCBVRSSH-FZKQIMNGSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of QPP dipeptidylpeptidase II
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 421.42, ALogP 1.11, HBA 5, HBD 2, PSA 101.21, QED 0.68
Compound (SMILES): O=C(NO)c1ccc(-c2ccc(CNCc3ccccc3)cn2)s1
InChIKey: OPIYGGWYEOSIPY-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 339.42, ALogP 3.22, HBA 5, HBD 3, PSA 74.25, QED 0.48
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: MFFMDFFZMYYVKS-SECBINFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): CC[C@@H]1C(=O)NCCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: ZBLIBRRMZUEFGT-IAQYHMDHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of QPP dipeptidylpeptidase II
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 357.38, ALogP 1.49, HBA 3, HBD 2, PSA 75.43, QED 0.78
Compound (SMILES): N[C@@H](CC(=O)N1CCCNC(=O)C1)Cc1cc(F)c(F)cc1F
InChIKey: NAFBUDKJGZAEGU-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of QPP dipeptidylpeptidase II
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.32, ALogP 0.71, HBA 3, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): O=C(NO)c1ccc(-c2ccn(CCNCc3ccc4c(c3)OCO4)n2)s1
InChIKey: CCCCPSHFLXQUBH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP450 3A4
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 386.43, ALogP 2.25, HBA 8, HBD 3, PSA 97.64, QED 0.33
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)ccc1F
InChIKey: ABTMQWQGGARRSK-LLVKDONJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 activity
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 389.33, ALogP 1.88, HBA 5, HBD 1, PSA 77.04, QED 0.81
Compound (SMILES): N[C@@H](CC(=O)N1CCCNC(=O)[C@H]1CC(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: RMDAPSXWBVPVOG-QMTHXVAHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of QPP dipeptidylpeptidase II
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 411.35, ALogP 2.03, HBA 3, HBD 2, PSA 75.43, QED 0.58
Compound (SMILES): N[C@@H](CC(=O)N1CCCNC(=O)[C@H]1Cc1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: JRLRAMRHJZSZIE-OXQOHEQNSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of QPP dipeptidylpeptidase II
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 419.45, ALogP 2.32, HBA 3, HBD 2, PSA 75.43, QED 0.71
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of DPP-II
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 356.47, ALogP 1.92, HBA 4, HBD 2, PSA 85.23, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)c(OC)c1OC
InChIKey: ROILUYIDWRVROQ-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of DPP-II
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 418.49, ALogP 1.92, HBA 7, HBD 2, PSA 112.92, QED 0.63
Compound (SMILES): CC(C)(CC(=O)Nc1ccc(-c2ccccc2)cc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: AOYYAWFDWQGJIA-NRFANRHFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of DPP-II
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of DPP-II
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 356.47, ALogP 1.62, HBA 4, HBD 2, PSA 85.23, QED 0.74
Compound (SMILES): CC(C)(CC(=O)NC(C)(C)Cc1ccccc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: IZOIMXMOBNBUMA-SFHVURJKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of DPP-II
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 384.52, ALogP 2.4, HBA 4, HBD 2, PSA 85.23, QED 0.72
Compound (SMILES): Cc1ccc(CCNC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cc1
InChIKey: DYYDZTBQDOFGJZ-SFHVURJKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of DPP-II
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 370.5, ALogP 1.93, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): CC(C)(CC(=O)NCCc1ccc(C(F)(F)F)cc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: GLFUCIOFZYEYML-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of DPP-II
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 424.47, ALogP 2.64, HBA 4, HBD 2, PSA 85.23, QED 0.67
Compound (SMILES): CC(=O)NCC(=O)N1CCC[C@H]1B(O)O
InChIKey: UUOZISWTWURDGU-ZETCQYMHSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory constant against POP
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of DPP-II
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 424.47, ALogP 2.64, HBA 4, HBD 2, PSA 85.23, QED 0.67
Compound (SMILES): CC(C)(CC(=O)NCCc1ccccc1C(F)(F)F)NCC(=O)N1CCC[C@H]1C#N
InChIKey: BGHNBOJZMBUCGP-INIZCTEOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of DPP-II
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 424.47, ALogP 2.64, HBA 4, HBD 2, PSA 85.23, QED 0.67
Compound (SMILES): COc1ccc(CCNC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cc1OC
InChIKey: HDAROEOKOYDDTM-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of DPP-II
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 416.52, ALogP 1.64, HBA 6, HBD 2, PSA 103.69, QED 0.6
Compound (SMILES): CC(C)(CC(=O)NCCc1ccc(Cl)c(Cl)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: AIIBJXVJEZDHSD-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of DPP-II
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 425.36, ALogP 2.92, HBA 4, HBD 2, PSA 85.23, QED 0.67
Compound (SMILES): CC(C)C(=O)NCC(=O)N1CCC[C@H]1B(O)O
InChIKey: XGTQGHHNJPRPPY-QMMMGPOBSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory constant against POP
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
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 FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory constant against FAP
Measurement: Ki = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 256.11
Compound (SMILES): O=C(NCC(=O)N1CCC[C@H]1B(O)O)C1CCCC1
InChIKey: KXDXUFDMNMEQHZ-JTQLQIEISA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory constant against POP
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of DPP-II
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 357.46, ALogP 1.01, HBA 5, HBD 2, PSA 98.12, QED 0.72
Compound (SMILES): O=C(CCCCCSc1nc(Cc2ccccc2)cc(=O)[nH]1)NO
InChIKey: YDVCEIGTXDMBFG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O09106
Assay: Inhibition of mouse HDAC1
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
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 constant against DPP-4
Measurement: Ki = 7391 nM (pChEMBL 5.130000114440918)
Descriptors: MW 282.15
Compound (SMILES): O=C(CCCCSc1nc(-c2ccccc2)cc(=O)[nH]1)NO
InChIKey: RZORLCCEOIZMPJ-UHFFFAOYSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize HD1B
Measurement: IC50 = 10 nM (pChEMBL 8)
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: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory constant against POP
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 276.1
Compound (SMILES): O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1cc(Cl)ccc1Cl
InChIKey: HWVLQZVEKAYKOF-NSHDSACASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory constant against POP
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 344.99
Compound (SMILES): CC(=O)N(C)CC(=O)N1CCC[C@H]1B(O)O
InChIKey: RORVKNCKCFHQRE-QMMMGPOBSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory constant against POP
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 228.06
Compound (SMILES): CC(C)C(=O)N(C)CC(=O)N1CCC[C@H]1B(O)O
InChIKey: FYJNFZCANSKRDW-VIFPVBQESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory constant against POP
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 256.11
Compound (SMILES): CN(CC(=O)N1CCC[C@H]1B(O)O)C(=O)c1ccccc1
InChIKey: YSKGDNNCJVHEKT-LBPRGKRZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory constant against POP
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 290.13
Compound (SMILES): CN(CC(=O)N1CCC[C@H]1B(O)O)C(=O)C1CCC(=O)N1
InChIKey: GVCXDPXWUCFOOE-GKAPJAKFSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory constant against POP
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 297.12
Compound (SMILES): CS(=O)(=O)NCC(=O)N1CCC[C@H]1B(O)O
InChIKey: MDFBZNLEARJOSF-LURJTMIESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory constant against POP
Measurement: Ki = 1359 nM (pChEMBL 5.869999885559082)
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 FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP using Z-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 228.06
Compound (SMILES): O=C1c2ccccc2CN1CC(=O)N1CCC[C@H]1B(O)O
InChIKey: SJCJCRMVAKSLPL-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant His-tagged DPP8 expressed in insect cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 288.11
Compound (SMILES): O=C(CCC(=O)N1CCC[C@H]1B(O)O)c1ccccc1
InChIKey: HWDDQAHIIBHBMA-ZDUSSCGKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory constant against FAP
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 275.11
Compound (SMILES): O=C(Cn1ccccc1=O)N1CCC[C@H]1B(O)O
InChIKey: HELGOYPZOTYVLE-VIFPVBQESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory constant against FAP
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 250.06
Compound (SMILES): O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1c(Cl)cccc1Cl
InChIKey: YFJWJINWDUEJAY-JTQLQIEISA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory constant against POP
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of DPP-II
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 342.44, ALogP 1.58, HBA 4, HBD 2, PSA 85.23, QED 0.79
Compound (SMILES): CC(C)(CC(=O)NCc1ccc(C(F)(F)F)cc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: FKTSFSUHGOSLQX-INIZCTEOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of DPP-II
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.44, ALogP 2.59, HBA 4, HBD 2, PSA 85.23, QED 0.72
Compound (SMILES): CC(C)(CC(=O)Nc1ccccc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: PPSRGAZIBYECDN-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of DPP-II
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 328.42, ALogP 1.9, HBA 4, HBD 2, PSA 85.23, QED 0.84
Compound (SMILES): CC(C)(CC(=O)Nc1ccc(F)cc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: OCUFROZKYDZPGE-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of DPP-II
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 346.41, ALogP 2.04, HBA 4, HBD 2, PSA 85.23, QED 0.83
Compound (SMILES): CC(C)(CC(=O)NCc1ccccn1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: FHJSSEWJYWGWCR-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of DPP-II
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 343.43, ALogP 0.97, HBA 5, HBD 2, PSA 98.12, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cc1
InChIKey: ZTUSJFLWBNPCAB-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of DPP-II
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 358.44, ALogP 1.91, HBA 5, HBD 2, PSA 94.46, QED 0.78
Compound (SMILES): CC(C)(CC(=O)Nc1ccc(F)c(F)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: HJQKWLJGFRSTEK-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of DPP-II
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 364.4, ALogP 2.18, HBA 4, HBD 2, PSA 85.23, QED 0.81
Compound (SMILES): C[C@H](CC(=O)NC(C)(C)c1ccccc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: QVLODQGODKAXNO-WBVHZDCISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of DPP-II
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 356.47, ALogP 1.92, HBA 4, HBD 2, PSA 85.23, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cc1C
InChIKey: DPRHOFRTDANSFY-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of DPP-II
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 356.47, ALogP 2.51, HBA 4, HBD 2, PSA 85.23, QED 0.82
Compound (SMILES): COc1ccc(NC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cc1OC
InChIKey: WREGAGBMMHFZHU-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of DPP-II
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 388.47, ALogP 1.92, HBA 6, HBD 2, PSA 103.69, QED 0.71
Compound (SMILES): C[C@H](c1nc(-c2ccccc2)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: PCDUMSZJKQYNPZ-AAEUAGOBSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 1000 nM (pChEMBL 6)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 3800 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 379.44, ALogP 0.44, HBA 7, HBD 2, PSA 145.41, QED 0.77
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 assessed as reduction of ADP-induced platelet aggregation
Measurement: IC50 = 1 nM (pChEMBL 9)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
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 assessed as reduction of ADP-induced platelet aggregation
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
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-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet rich plasma
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 336.34, ALogP 2.07, HBA 5, HBD 1, PSA 85.25, QED 0.92
Compound (SMILES): C[C@H](c1nc(-c2ccc(Cl)cc2Cl)no1)[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIKey: IALGYAZUJUIBAK-NAWISMDQSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 413.7, ALogP 3.21, HBA 5, HBD 1, PSA 85.25, QED 0.83
Compound (SMILES): C[C@H](c1nc(-c2ccc(F)cc2Cl)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: DQMBDCHZGNSUPU-ZANVPECISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 427.91, ALogP 1.81, HBA 7, HBD 2, PSA 131.42, QED 0.72
Compound (SMILES): C[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: OQFYSOSOPKUSCH-HZMBPMFUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
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: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
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: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
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: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
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: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 472.97, ALogP 2.82, HBA 7, HBD 1, PSA 119.39, QED 0.66