lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1cc2c(oc(=O)n2CCC)c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: VGNJRUSCVGOQDZ-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist response against human PPAR gamma in transactivation assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 453.58, ALogP 6.24, HBA 5, HBD 1, PSA 81.67, QED 0.37
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(-c2ccc3c(c2)OCO3)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
InChIKey: HYNVYNNQZORRBL-HPSLPFNASA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against the human Cathepsin D
Measurement: Ki = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 618.73, ALogP 3.6, HBA 8, HBD 4, PSA 148.11, QED 0.18
Compound (SMILES): CCN(CC)CCCCNc1cc2nc(NC(=O)NC(C)(C)C)c(-c3ccccc3)cc2cn1
InChIKey: GMRQZYNUHURXII-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 462.64, ALogP 5.75, HBA 5, HBD 3, PSA 82.18, QED 0.33
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: OIZVBIOZOWQPPG-KHMBKLQOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 344.41, ALogP 3.49, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CCCc1cc(C(=O)CC)cc(CCC)c1O[C@H](C(=O)O)c1ccc(C(F)(F)F)cc1
InChIKey: GYUDZHCBKASPDK-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human PPAR alpha
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 436.47, ALogP 6.41, HBA 3, HBD 1, PSA 63.6, QED 0.44
Compound (SMILES): COc1ccc(I)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: CFTCUSCIZZTKPF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against Mycobacterium avium DHFR
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 421.24, ALogP 2.7, HBA 6, HBD 2, PSA 99.94, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(-c2ccsc2)cc1)NC(=O)c1c(F)cc(F)cc1F)C(N)=O
InChIKey: AGHBAKADTCMYIY-RCZUJUSPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against the human Cathepsin D
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 662.73, ALogP 3.42, HBA 7, HBD 5, PSA 159.85, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1cccc(Br)c1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIKey: FEFUCXDVRGVBHX-QPGFMSSHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against the human Cathepsin D
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 705.65, ALogP 1.57, HBA 8, HBD 6, PSA 201.84, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1cccc(-c2ccccc2)c1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIKey: UGESQUIYSVISDX-BPEUDQIESA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against the human Cathepsin D
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 702.85, ALogP 2.48, HBA 8, HBD 6, PSA 201.84, QED 0.11
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
InChIKey: BYXHQQCXAJARLQ-ZLUOBGJFSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 231.25, ALogP -1.57, HBA 4, HBD 4, PSA 121.52, QED 0.46
Compound (SMILES): CCCc1cc2c(=O)n(C(C)C)oc2c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: LAFWUMIZQZGZAR-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist response against human PPAR alpha in transactivation assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 453.58, ALogP 6.41, HBA 5, HBD 1, PSA 81.67, QED 0.38
Compound (SMILES): COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1
InChIKey: BDUHCSBCVGXTJM-WUFINQPMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding to HDM2 expressed in Escherichia coli BL21 (DE3) by fluorescence anisotropy competition method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 581.5, ALogP 5.89, HBA 5, HBD 1, PSA 83.47, QED 0.39
Compound (SMILES): COc1ccc(I)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: JLYBTCUUMJBPSE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against Mycobacterium avium DHFR
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 421.24, ALogP 2.7, HBA 6, HBD 2, PSA 99.94, QED 0.63
Compound (SMILES): O[C@H]1[C@H]2[C@H](O)CCCN2C[C@H]1O
InChIKey: FXUAIOOAOAVCGD-WCTZXXKLSA-N
Target: Lysosomal alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: O00754
Assay: Inhibition of alpha-mannosidase in human LN18 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 173.21, ALogP -1.45, HBA 4, HBD 3, PSA 63.93, QED 0.42
Compound (SMILES): CCOC(=O)CCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: OJXNTDHQQMJPKJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against Mycobacterium avium DHFR
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 425.49, ALogP 2.82, HBA 9, HBD 2, PSA 135.47, QED 0.39
Compound (SMILES): COc1ccc(OCCCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: DANSKWKWCHMDDE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against Mycobacterium avium DHFR
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 411.46, ALogP 2.73, HBA 8, HBD 3, PSA 146.47, QED 0.45
Compound (SMILES): CCCc1cc2c(oc(=O)n2CC2CC2)c(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: TUXKHWZQVHUZLX-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist response against human PPAR gamma in transactivation assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 465.59, ALogP 6.24, HBA 5, HBD 1, PSA 81.67, QED 0.36
Compound (SMILES): OCCCNc1cc(-c2ncnc(Nc3cccc(Cl)c3)n2)ccn1
InChIKey: AAYPLLWGPJQWCC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of Fibroblast growth factor receptor 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.82, ALogP 3.12, HBA 7, HBD 3, PSA 95.85, QED 0.56
Compound (SMILES): O=C(O)[C@@H]1C[C@H]2C[C@@H](Nc3ccccc3-c3nn[nH]n3)CC[C@H]2CN1
InChIKey: SPIBJDVGRFDGQS-OXIQGZBJSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]KA binding to iontropic glutamate receptor 6
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 342.4, ALogP 1.51, HBA 6, HBD 4, PSA 115.82, QED 0.67
Compound (SMILES): CCOC(=O)CCCCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: FGBRLIYQKRWOSO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against Mycobacterium avium DHFR
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 453.54, ALogP 3.6, HBA 9, HBD 2, PSA 135.47, QED 0.33
Compound (SMILES): CCCc1cc(C(=O)C(C)(C)C)cc(CCC)c1OC(C(=O)O)c1ccccc1
InChIKey: VTJDALXGXIUZSP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist response against human PPAR alpha in transactivation assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 396.53, ALogP 6.03, HBA 3, HBD 1, PSA 63.6, QED 0.53
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CCSC)C(=O)O
InChIKey: VWWGEKCAPBMIFE-SRVKXCTJSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 411.62, ALogP 0.63, HBA 7, HBD 4, PSA 121.52, QED 0.33
Compound (SMILES): COc1ccc(C#CCCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: WUBUIKIFZDDYMQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against Mycobacterium avium DHFR
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 405.46, ALogP 2.7, HBA 7, HBD 3, PSA 137.24, QED 0.42
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: QKVHGMOFMMASRA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 502.61, ALogP 6.13, HBA 6, HBD 1, PSA 81.01, QED 0.19
Compound (SMILES): COc1ccc(C#CCCC(=O)O)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: HACRWTCDRTUFGC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against Mycobacterium avium DHFR
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 391.43, ALogP 2.31, HBA 7, HBD 3, PSA 137.24, QED 0.56
Compound (SMILES): CCCc1cc(C(=O)CC)cc(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
InChIKey: BLBKQSCECDPYAW-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist response against human PPAR alpha in transactivation assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 410.55, ALogP 6.51, HBA 3, HBD 1, PSA 63.6, QED 0.43
Compound (SMILES): CCCc1c(O[C@H](C(=O)O)c2ccc(C(C)C)cc2)c(Cl)cc2c1oc(=O)n2CC
InChIKey: NIUAMYAEHXOIEB-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist response against human PPAR gamma in transactivation assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 431.92, ALogP 5.55, HBA 5, HBD 1, PSA 81.67, QED 0.51
Compound (SMILES): CN1CCN(CCCNc2cc3nc(NC(=O)NC(C)(C)C)c(-c4c(Cl)cccc4Cl)cc3cn2)CC1
InChIKey: TWGNTRGLYZCJJT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 544.53, ALogP 5.57, HBA 6, HBD 3, PSA 85.42, QED 0.34
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCO)nc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: QOTKZBTTZSPMNH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 454.53, ALogP 3.42, HBA 8, HBD 4, PSA 130.52, QED 0.38
Compound (SMILES): N[C@@H](Cc1ccc(-c2ccc(F)cc2)cc1)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: JMYRLNQOPYOOPO-APTPAJQOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.38, ALogP 2.93, HBA 2, HBD 1, PSA 46.33, QED 0.94
Compound (SMILES): CN(C)C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: MPWARFWLVHUZKA-OCIDDWSYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.47, ALogP 3.04, HBA 3, HBD 1, PSA 49.57, QED 0.83
Compound (SMILES): CCN(CC)CCCCCNc1cc2nc(NC(=O)NC(C)(C)C)c(-c3cc(OC)cc(OC)c3)cc2cn1
InChIKey: SDTAEHMYBHWTDK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 536.72, ALogP 6.16, HBA 7, HBD 3, PSA 100.64, QED 0.23
Compound (SMILES): CC(C)N(C#N)NC(=O)O[C@@H](C)CC1CCCCC1
InChIKey: YCYQOGPWUSMXGX-LBPRGKRZSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibition constant against human cathepsin H using L-Arg-b-naphthalamide
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 267.37, ALogP 3.18, HBA 4, HBD 1, PSA 65.36, QED 0.47
Compound (SMILES): C[C@@H](CC1CCCCC1)OC(=O)NN(C)C#N
InChIKey: YWXWRCMYHIYBSJ-JTQLQIEISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition constant against human cathepsin L using Cbz-Phe-Arg-AMC
Measurement: Ki = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 239.32, ALogP 2.4, HBA 4, HBD 1, PSA 65.36, QED 0.46
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: QJDNHGXNNRLIGA-DOFZRALJSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as inhibition of ADHP to fluorescent resorufin conversion by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 462.68, ALogP 7.68, HBA 2, HBD 3, PSA 65.12, QED 0.17
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(C(=O)NO)cc1)c1ccccc1
InChIKey: LAMIXXKAWNLXOC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 312.37, ALogP 3.18, HBA 3, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): CCNC(=O)Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1cc(OC)cc(OC)c1
InChIKey: FQQPROZCOUSSJP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 508.63, ALogP 2.9, HBA 9, HBD 3, PSA 116.77, QED 0.36
Compound (SMILES): CN1CCN(CCCNc2cc3nc(N)c(-c4ccccc4)cc3cn2)CC1
InChIKey: MMUWCCHKZMSZJM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 376.51, ALogP 2.93, HBA 6, HBD 2, PSA 70.31, QED 0.64
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCOc4ccccc4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: XGQMGATWCLOGLI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 543.67, ALogP 6.51, HBA 7, HBD 3, PSA 106.63, QED 0.19
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCCOc4ccccc4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: JTQBYBYXFBNKGQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 557.7, ALogP 6.9, HBA 7, HBD 3, PSA 106.63, QED 0.16
Compound (SMILES): C[C@@H](CC1CCCCC1)OC(=O)CN(C)C#N
InChIKey: CMHPXDDIIUHYPB-NSHDSACASA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibition constant against human cathepsin H using L-Arg-b-naphthalamide
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 238.33, ALogP 2.3, HBA 4, HBD 0, PSA 53.33, QED 0.42
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(C4CCCCC4)cn32)n(Cc2ccccc2)c1=O
InChIKey: FSHOAOFFSOLCBW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of 100 nM NECA-stimulated cAMP production in CHO cells expressing human adenosine A2B receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 405.5, ALogP 3.65, HBA 6, HBD 1, PSA 77.09, QED 0.55
Compound (SMILES): CN1CCN(CCCNc2cc3nc(NCCCN4CCN(C)CC4)c(-c4ccccc4)cc3cn2)CC1
InChIKey: FYWYYGLUFUROPO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 516.74, ALogP 3.4, HBA 8, HBD 2, PSA 62.8, QED 0.38
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(C(C)C)cn32)n(Cc2ccccc2)c1=O
InChIKey: ASWLMOCIKJHRAO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of 100 nM NECA-stimulated cAMP production in CHO cells expressing human adenosine A2B receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 365.44, ALogP 2.72, HBA 6, HBD 1, PSA 77.09, QED 0.59
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@@H](CN1CCCC1)c1ccc(-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: KQNOJHFPNBTRAQ-RGRVRPFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 413.51, ALogP 3.57, HBA 3, HBD 1, PSA 49.57, QED 0.79
Compound (SMILES): CCNC(=O)Nc1nc2cc(NCCCN3CCN(C)CC3)ncc2cc1-c1cc(OC)cc(OC)c1
InChIKey: KZMWAICISUWYLE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 507.64, ALogP 3.5, HBA 8, HBD 3, PSA 103.88, QED 0.36
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCO)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: DEEQWPIMFASFIP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 467.57, ALogP 4.42, HBA 7, HBD 4, PSA 117.63, QED 0.34
Compound (SMILES): COc1cc(OC)cc(C2Cc3cnc(N(CCCCOCc4ccccc4)C(C)=O)cc3N=C2NC(=O)NC(C)(C)C)c1
InChIKey: DTWGYWUIWVOFBV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 601.75, ALogP 5.92, HBA 7, HBD 2, PSA 114.38, QED 0.26
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(-c4ccc(F)cc4)cn32)n(Cc2ccccc2)c1=O
InChIKey: LYKKTUMLNOYVLB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]MRE3008-F20 binding to human adenosine A3 receptor expressed in CHO cells; range is 19 to 26 nM
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 417.44, ALogP 3.4, HBA 6, HBD 1, PSA 77.09, QED 0.48
Compound (SMILES): CC(C)Cc1ccc([C@H](C)C(=O)O)cc1
InChIKey: HEFNNWSXXWATRW-JTQLQIEISA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 206.28, ALogP 3.07, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): COc1cc(OC)cc(C2Cc3cnc(N(CCCO)C(C)=O)cc3N=C2NC(=O)NC(C)(C)C)c1
InChIKey: UBJYKWVJLNRETQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 497.6, ALogP 3.3, HBA 7, HBD 3, PSA 125.38, QED 0.54
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCN4CCN(C)CC4)nc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: VYWXBPWMVHMUQW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 536.68, ALogP 3.68, HBA 9, HBD 3, PSA 116.77, QED 0.35
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCN4CCN(C)CC4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: RAMCMRRBGWIDLK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 549.72, ALogP 4.67, HBA 8, HBD 3, PSA 103.88, QED 0.31
Compound (SMILES): CCNC(=O)Nc1nc2cc(NCCCCN(CC)CC)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: QVJHVQPCRIXTMX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 503.48, ALogP 6.28, HBA 5, HBD 3, PSA 82.18, QED 0.27
Compound (SMILES): CCSc1nsc(NC(=O)Nc2cccc(C(C)=O)c2)n1
InChIKey: SVHVIRBGQRDCIB-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  5420 nM (pChEMBL 5.265999794006348)
Descriptors: MW 322.42, ALogP 3.5, HBA 6, HBD 2, PSA 83.98, QED 0.65
Compound (SMILES): Cc1cccc2cc(C(=O)NC3CCN(C(C)C)CC3)n(Cc3cc(-c4ccc(Cl)s4)on3)c12
InChIKey: IBXADCJSROAACD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition.
Measurement: IC50 = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 497.06, ALogP 5.97, HBA 6, HBD 1, PSA 63.3, QED 0.36
Compound (SMILES): CCNC(=O)Nc1nc2cc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: WQZLHIFJXAIOQL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 516.48, ALogP 4.79, HBA 6, HBD 3, PSA 85.42, QED 0.37
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N(CCCCOCc4ccccc4)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: DPDLEGYGVYOUSQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 599.73, ALogP 6.58, HBA 7, HBD 2, PSA 114.91, QED 0.18
Compound (SMILES): O=C(O)/C(S)=C/c1ccc(I)cc1
InChIKey: DJCVSFWGKYHMKH-YVMONPNESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using SucLY-AMC as substrate
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 306.12, ALogP 2.65, HBA 2, HBD 2, PSA 37.3, QED 0.5
Compound (SMILES): CCN(CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1
InChIKey: DXCUKNQANPLTEJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) in presence of ATP
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 523.68, ALogP 5.16, HBA 8, HBD 3, PSA 113.53, QED 0.28
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N(CCCCO)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: VZIIYVWVYAICDU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 509.61, ALogP 4.36, HBA 7, HBD 3, PSA 125.91, QED 0.37
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C34CC5CC(CC(C5)C3)C4)cc1OC2(C)C
InChIKey: RPBMPWGKZFLMFN-OKFSJJLXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor transfected in human U2OS cells assessed as beta-arrestin2-GFP aggregation after 40 mins
Measurement: EC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 378.56, ALogP 6.47, HBA 2, HBD 1, PSA 29.46, QED 0.57
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(CC)c(C)n32)n(Cc2ccccc2)c1=O
InChIKey: HXRUQROKFKMUEI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of 100 nM NECA-stimulated cAMP production in CHO cells expressing human adenosine A2B receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 365.44, ALogP 2.47, HBA 6, HBD 1, PSA 77.09, QED 0.59
Compound (SMILES): COc1cc(OC)cc(C2Cc3cnc(N(CCCCCO)C(C)=O)cc3N=C2NC(=O)NC(C)(C)C)c1
InChIKey: UZIXBJYOLKMZJF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 525.65, ALogP 4.08, HBA 7, HBD 3, PSA 125.38, QED 0.42
Compound (SMILES): COC(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: YCKZZSQHPZCEJR-YOTVLOEGSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.41, ALogP 2.65, HBA 4, HBD 1, PSA 72.63, QED 0.8
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2cccnc2)n1
InChIKey: AVLYNJZZQYEFEA-XDJHFCHBSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 in the presence of 50uM ATP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 372.46, ALogP 3.94, HBA 7, HBD 2, PSA 86.52, QED 0.66
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(C4CC4)cn32)n(Cc2ccccc2)c1=O
InChIKey: HQJVISVDMXOQSF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of 100 nM NECA-stimulated cAMP production in CHO cells expressing human adenosine A2B receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 363.42, ALogP 2.47, HBA 6, HBD 1, PSA 77.09, QED 0.59
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CC34CC5CC(CC(C5)C3)C4)cc1OC2(C)C
InChIKey: VDJBGWTWCFAPCD-SFDMKYNQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 392.58, ALogP 6.76, HBA 2, HBD 1, PSA 29.46, QED 0.56
Compound (SMILES): CCN(CC)CCCCNc1cc2nc(NC(=O)NC(C)(C)C)c(-c3cc(OC)cc(OC)c3)cc2cn1
InChIKey: YMKCMNJQFGEWCA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 522.69, ALogP 5.77, HBA 7, HBD 3, PSA 100.64, QED 0.26
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCCN4CCN(C)CC4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: LUPSYDSJDYGOGY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 563.75, ALogP 5.06, HBA 8, HBD 3, PSA 103.88, QED 0.28
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C=C3C4CC5CC(C4)CC3C5)cc1OC2(C)C
InChIKey: URGQRYZWPGGROA-QGTPSMLHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 390.57, ALogP 6.84, HBA 2, HBD 1, PSA 29.46, QED 0.53
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(-c4ccc(-c5ccccc5)cc4)cn32)n(Cc2ccccc2)c1=O
InChIKey: BVGMOOZZMAZRCV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]-ZM 241385 binding to human adenosine A2a receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 475.55, ALogP 4.93, HBA 6, HBD 1, PSA 77.09, QED 0.37
Compound (SMILES): COc1ccc(-c2oc3ncnc(NCCO)c3c2-c2ccc(OC)cc2)cc1
InChIKey: ARBUGBBNEFAECO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Binding affinity for serine/threonine-protein kinase Chk1 
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 391.43, ALogP 3.98, HBA 7, HBD 2, PSA 89.64, QED 0.49
Compound (SMILES): OCCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12
InChIKey: UQHINZSKNAAVOZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 331.38, ALogP 3.96, HBA 5, HBD 2, PSA 71.18, QED 0.58
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@@H](CO)c1ccc(-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: NCRDUHUUMJFBFE-YOTVLOEGSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.4, ALogP 2.47, HBA 3, HBD 2, PSA 66.56, QED 0.86
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N(CCCCCO)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: JMIZOQVJLJVTRM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 523.63, ALogP 4.75, HBA 7, HBD 3, PSA 125.91, QED 0.33
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCOc4ccccc4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: BZDPKBFJBBIMTD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 529.64, ALogP 6.12, HBA 7, HBD 3, PSA 106.63, QED 0.21
Compound (SMILES): CN1CCN(CCCNc2cc3nc(NC(=O)NC(C)(C)C)c(-c4ccccc4)cc3cn2)CC1
InChIKey: YHWIDOWCIUQFLW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 475.64, ALogP 4.27, HBA 6, HBD 3, PSA 85.42, QED 0.44
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCN4CCN(C)CC4)cc3nc2N)c1
InChIKey: NLUPPEQIXOCYEE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 436.56, ALogP 2.95, HBA 8, HBD 2, PSA 88.77, QED 0.52
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCN4CCOCC4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: YEIRROBVFZDCIW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 536.68, ALogP 4.76, HBA 8, HBD 3, PSA 109.87, QED 0.32
Compound (SMILES): CCN(CC)CCCCNc1cc2nc(N)c(-c3c(Cl)cccc3Cl)cc2cn1
InChIKey: HNGPDEJIWHVMBL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 432.4, ALogP 5.72, HBA 5, HBD 2, PSA 67.07, QED 0.42
Compound (SMILES): CCN(CC)CCCCNc1cc2nc(N)c(-c3cc(OC)cc(OC)c3)cc2cn1
InChIKey: CWWGWUITOJWIQB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 423.56, ALogP 4.43, HBA 7, HBD 2, PSA 85.53, QED 0.44
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N(CCCO)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: AAIWEHICLXWDIS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 495.58, ALogP 3.97, HBA 7, HBD 3, PSA 125.91, QED 0.43
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCO)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: JAYZLGOACZERIJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 453.54, ALogP 4.03, HBA 7, HBD 4, PSA 117.63, QED 0.38
Compound (SMILES): COc1cc(OC)cc(C2Cc3cnc(N(CCCOCc4ccccc4)C(C)=O)cc3N=C2NC(=O)NC(C)(C)C)c1
InChIKey: RGOPCAMSXJGAMS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 587.72, ALogP 5.53, HBA 7, HBD 2, PSA 114.38, QED 0.3
Compound (SMILES): O=C(C(=O)c1ccccn1)c1ccccn1
InChIKey: PIINXYKJQGMIOZ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA
Measurement: Ki = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 212.21, ALogP 1.54, HBA 4, HBD 0, PSA 59.92, QED 0.57
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(CC)cn32)n(Cc2ccccc2)c1=O
InChIKey: AQSASUNPGDTELP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of 100 nM NECA-stimulated cAMP production in CHO cells expressing human adenosine A2B receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 351.41, ALogP 2.16, HBA 6, HBD 1, PSA 77.09, QED 0.6
Compound (SMILES): CC[C@@H](Cc1ccccc1)OC(=O)NN(C)C#N
InChIKey: VCANIUOBHBAPJH-LBPRGKRZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition constant against human cathepsin B in fluorescence assay using Cbz-Phe-Arg-AMC
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 247.3, ALogP 2.06, HBA 4, HBD 1, PSA 65.36, QED 0.49
Compound (SMILES): CCNC(=O)Nc1nc2nc(NCCCCN(CC)CC)ncc2cc1-c1cc(OC)cc(OC)c1
InChIKey: CHYRHTDWXRVJMJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 495.63, ALogP 4.38, HBA 8, HBD 3, PSA 113.53, QED 0.3
Compound (SMILES): CCCC(CCC)N1CCn2nc(-c3ccc(Cl)cc3Cl)c3nc(C)cc1c32
InChIKey: AKLMUGFDGONMAA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF-1 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 417.38, ALogP 6.5, HBA 4, HBD 0, PSA 33.95, QED 0.46
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(C)c(C)n32)n(Cc2ccccc2)c1=O
InChIKey: OQLCMCFQKFYOAN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of 100 nM NECA-stimulated cAMP production in CHO cells expressing human adenosine A2B receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 351.41, ALogP 2.21, HBA 6, HBD 1, PSA 77.09, QED 0.61
Compound (SMILES): OCCNc1ncnc2[nH]c(-c3ccccc3)c(-c3ccccc3)c12
InChIKey: MPJYGQHMIFDQIN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Binding affinity for checkpoint kinase 1 (Chk1)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 330.39, ALogP 3.7, HBA 4, HBD 3, PSA 73.83, QED 0.52
Compound (SMILES): CN1CCN(CCCNc2cc3nc(N)c(-c4c(Cl)cccc4Cl)cc3cn2)CC1
InChIKey: KAENRXVOSSXXKH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 445.4, ALogP 4.24, HBA 6, HBD 2, PSA 70.31, QED 0.55
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N(CCCOCc4ccccc4)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: ZXBIAWLOGMFTPF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 585.71, ALogP 6.19, HBA 7, HBD 2, PSA 114.91, QED 0.2
Compound (SMILES): CCOc1ccc(/C=C2\SC(=O)N(CCN)C2=O)cc1
InChIKey: NBJOUCGADPALIB-XFXZXTDPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B after 15 mins
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 292.36, ALogP 2.08, HBA 5, HBD 1, PSA 72.63, QED 0.84
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@@H](C(=O)O)c1ccc(-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: GYHJGEIRNKGBJT-UVJOBNTFSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.39, ALogP 2.56, HBA 3, HBD 2, PSA 83.63, QED 0.84
Compound (SMILES): CCN(CC)CCCCNc1cc2nc(N)c(-c3ccccc3)cc2cn1
InChIKey: COMJNASTFFNZAX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 363.51, ALogP 4.41, HBA 5, HBD 2, PSA 67.07, QED 0.55
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCCO)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: PYUIBNGQBBAKFO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 481.6, ALogP 4.81, HBA 7, HBD 4, PSA 117.63, QED 0.31
Compound (SMILES): COc1cc(OC)cc(C2Cc3cnc(N(CCCCCOCc4ccccc4)C(C)=O)cc3N=C2NC(=O)NC(C)(C)C)c1
InChIKey: FNVSXVGYMKNPGU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 615.78, ALogP 6.31, HBA 7, HBD 2, PSA 114.38, QED 0.23
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(C(C)(C)C)cn32)n(Cc2ccccc2)c1=O
InChIKey: HSXKKRPCNBMEOM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of 100 nM NECA-stimulated cAMP production in CHO cells expressing human adenosine A2B receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.46, ALogP 2.89, HBA 6, HBD 1, PSA 77.09, QED 0.59
Compound (SMILES): CC(C)[C@H](C(=O)Nc1ccc(C(=O)NO)cc1)c1ccccc1
InChIKey: LAMIXXKAWNLXOC-INIZCTEOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-LGK(Ac)-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 312.37, ALogP 3.18, HBA 3, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): COc1cc(OC)cc(C2Cc3cnc(N(CCCCO)C(C)=O)cc3N=C2NC(=O)NC(C)(C)C)c1
InChIKey: XCNNRVIIVZONIG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 511.62, ALogP 3.69, HBA 7, HBD 3, PSA 125.38, QED 0.46
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCN
InChIKey: DLHLOYYQQGSXCC-DOFZRALJSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 347.54, ALogP 5.63, HBA 3, HBD 1, PSA 52.32, QED 0.22
Compound (SMILES): CCN(CC)CCCNc1cc2nc(NC(=O)NC(C)(C)C)c(-c3cc(OC)cc(OC)c3)cc2cn1
InChIKey: SADVQUINRBCGFP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 508.67, ALogP 5.38, HBA 7, HBD 3, PSA 100.64, QED 0.3
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3C4CC5CC(C4)CC3C5)cc1OC2(C)C
InChIKey: MONBOUGJEZMTMC-UXODFTBXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 378.56, ALogP 6.54, HBA 2, HBD 1, PSA 29.46, QED 0.56
Compound (SMILES): O=S(=O)(NCCCN1CCOCC1)c1ccc2c(c1)Cc1c-2nc(O)c2ccccc12
InChIKey: LTZVLHHIAUKGBP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Effective concentration against poly ADP-ribose polymerase-1 determined using the cell protection assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 439.54, ALogP 2.51, HBA 6, HBD 2, PSA 91.76, QED 0.45
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)c1nc2ncccc2o1
InChIKey: DHIDQCCQFGXPGP-DOFZRALJSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 406.57, ALogP 7.55, HBA 4, HBD 0, PSA 55.99, QED 0.17
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCN4CCN(C)CC4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: ABQSJCCISLWTEW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 535.69, ALogP 4.28, HBA 8, HBD 3, PSA 103.88, QED 0.35
Compound (SMILES): CCN(CC)CCCCNc1cc2nc(NC(=O)NC(C)(C)C)c(-c3c(Cl)cccc3Cl)cc2cn1
InChIKey: WLFMHNCEKPWCEA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 531.53, ALogP 7.06, HBA 5, HBD 3, PSA 82.18, QED 0.24
Compound (SMILES): CCNC(=O)Nc1nc2cc(NCCCCN(CC)CC)ncc2cc1-c1cc(OC)cc(OC)c1
InChIKey: QTMASMKMHNYBIC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 494.64, ALogP 4.99, HBA 7, HBD 3, PSA 100.64, QED 0.29
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCCN4CCOCC4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: PGLZJHICUYCCJE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 550.7, ALogP 5.15, HBA 8, HBD 3, PSA 109.87, QED 0.28
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccccc2)c1=O
InChIKey: PYBPORWWSICOQW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]-ZM 241385 binding to human adenosine A2a receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 337.38, ALogP 1.91, HBA 6, HBD 1, PSA 77.09, QED 0.62
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CCCCC1.O=C(O)C(F)(F)F
InChIKey: LSYKHZOLABRHPU-GUTACTQSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.49, ALogP 3, HBA 3, HBD 1, PSA 66.64, QED 0.84
Compound (SMILES): CCN1c2ncc(CCOc3ccc(C(=O)O)cc3C)cc2C(=O)N(C)c2ccc(OC)nc21
InChIKey: YCQLAOZLNOWXCR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration towards HIV-1 wild type reverse transcriptase activity by 50% measured in cellular assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 462.51, ALogP 3.86, HBA 7, HBD 1, PSA 105.09, QED 0.56
Compound (SMILES): CCC1(C(=O)O)Cc2cc(OCCCOc3ccc(C(C)(C)C)cc3Cl)ccc2O1
InChIKey: HHBHDUVYOAOZPO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against hamster PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 432.94, ALogP 5.65, HBA 4, HBD 1, PSA 64.99, QED 0.55
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: SDJKZQGULMYBGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Inhibition of 1 nM [3H]mesulergine binding to Serotonin 5-HT2C receptor from rat brain cortex
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 435.45, ALogP 2.57, HBA 5, HBD 0, PSA 53.09, QED 0.53