lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc(N2CC(=O)N(S(=O)(=O)c3ccc(Cl)cc3)C2=O)cc1
InChIKey: TUHBNHWTGOEXHH-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 394.79, ALogP 2.2, HBA 5, HBD 1, PSA 112.06, QED 0.8
Compound (SMILES): O=C(O)c1cccc(N2CC(=O)N(S(=O)(=O)c3ccc(Cl)cc3)C2=O)c1
InChIKey: PMIJCLCSCJKOIS-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.79, ALogP 2.2, HBA 5, HBD 1, PSA 112.06, QED 0.8
Compound (SMILES): Nc1nc(N)c2cc(N(C=O)Cc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: RUGCGRLQNAZXOP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human WIL2 cells
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 466.45, ALogP 1.01, HBA 8, HBD 5, PSA 201.83, QED 0.27
Compound (SMILES): Cc1cc(C(=O)NCCN2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIKey: OLURIASFBDWIAK-VBKFSLOCSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity towards tyrosine phosphorylation in cells expressing PDGF-receptor beta kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 525.97, ALogP 3.2, HBA 7, HBD 4, PSA 124.27, QED 0.35
Compound (SMILES): Cc1cc(C(=O)N2CC(C)NC(C)C2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIKey: WVDAQTVGUQLXLW-PXNMLYILSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity towards tyrosine phosphorylation in cells expressing PDGF-receptor beta kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 509.97, ALogP 3.96, HBA 6, HBD 4, PSA 115.04, QED 0.4
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc(OCCN3CCOCC3)c2)cc1
InChIKey: TUJJSLRNRRQPKT-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to recombinant human Endothelin B receptor.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 545.59, ALogP 3.53, HBA 9, HBD 1, PSA 95.92, QED 0.41
Compound (SMILES): O=C(O)c1ccccc1N1CC(=O)N(S(=O)(=O)c2ccc(Cl)cc2)C1=O
InChIKey: WUWMMXGYTQZKRX-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 394.79, ALogP 2.2, HBA 5, HBD 1, PSA 112.06, QED 0.8
Compound (SMILES): Cc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIKey: JQPOKKSPLVGJGJ-UVTDQMKNSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity towards tyrosine phosphorylation in cells expressing PDGF-receptor beta kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 482.9, ALogP 3.61, HBA 6, HBD 3, PSA 112.24, QED 0.49
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)N(C)c3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]1
InChIKey: WAYQKXZMUDFDDG-JYRVWZFOSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity towards tyrosine phosphorylation in cells expressing PDGF-receptor beta kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 397.84, ALogP 4.47, HBA 4, HBD 2, PSA 73.91, QED 0.64
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCC1C2CC3CC1CN3C2
InChIKey: KDAGOUIJCJUMDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Agonist activity against serotonin 5-HT4 receptor in rat tunica muscularis mucosae assay
Measurement: EC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 335.83, ALogP 2, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): CC(C)c1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1
InChIKey: FAENVHGTAJQMHB-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 545.49, ALogP 7.77, HBA 4, HBD 1, PSA 41.93, QED 0.25
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCCC3=O)cs2)CC1
InChIKey: SEMGFDKQHLCMCA-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from COS cells membranes expressing human Alpha-1B adrenergic receptor
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 427.61, ALogP 4.37, HBA 5, HBD 0, PSA 36.02, QED 0.66
Compound (SMILES): C=C(CCC1OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)O1)C(OC(C)=O)C(C)Cc1ccccc1
InChIKey: MGNFCQYBDQKZBW-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: In vitro inhibitory activity against Candida albicans squalene synthase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 480.47, ALogP 1.23, HBA 8, HBD 4, PSA 176.89, QED 0.26
Compound (SMILES): O=C1CN(c2ccc(Cl)cc2)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AYFNCNKRUGTVNX-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 385.23, ALogP 3.15, HBA 4, HBD 0, PSA 74.76, QED 0.76
Compound (SMILES): CCOc1ccc(OCC)c(NCc2c[nH]c3nc(N)nc(N)c23)c1
InChIKey: BSBNJEWMFGLQLW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver Dihydrofolate reductase
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 342.4, ALogP 2.53, HBA 7, HBD 4, PSA 124.1, QED 0.52
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4ccncc4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: DKDBKTRMJOZLFI-ONEGZZNKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-dependent cell proliferation
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 477.35, ALogP 6.74, HBA 6, HBD 1, PSA 80.06, QED 0.33
Compound (SMILES): O=C1CN(c2ccccc2Oc2ccccc2)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IPSSQDBGZVBOIJ-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 442.88, ALogP 4.29, HBA 5, HBD 0, PSA 83.99, QED 0.55
Compound (SMILES): O=C1CN(c2ccccc2)C(=O)N1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: WISJYGPAQGRLCK-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 385.23, ALogP 3.15, HBA 4, HBD 0, PSA 74.76, QED 0.76
Compound (SMILES): O=C(N[C@@H]1CNCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: CLQHLBAJBOQPRR-DYESRHJHSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 1
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 536.49, ALogP 1.76, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)c(C)c1CCC(=O)O
InChIKey: GDKHQUDZTDIVIZ-ZSOIEALJSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity towards tyrosine phosphorylation in cells expressing PDGF-receptor beta kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 455.88, ALogP 4.47, HBA 5, HBD 4, PSA 120, QED 0.41
Compound (SMILES): Cc1cc(C(=O)O)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIKey: QQRLVNGJKMMEMW-POHAHGRESA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity towards tyrosine phosphorylation in cells expressing PDGF-receptor beta kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 413.8, ALogP 3.84, HBA 5, HBD 4, PSA 120, QED 0.48
Compound (SMILES): Cc1ccc(N2CC(=O)N(S(=O)(=O)c3ccc(Cl)c(Cl)c3)C2=O)cc1C
InChIKey: WRXQRIDLDWGZSK-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 413.28, ALogP 3.77, HBA 4, HBD 0, PSA 74.76, QED 0.72
Compound (SMILES): CCCc1sc(-c2ccccc2)nc1OC(C)=O
InChIKey: PNDOMGBHENBUGB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase (5-lo) in intact rat polymorphonuclear leukocyte RPMNL
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 261.35, ALogP 3.69, HBA 4, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): Cc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(N3CCCCC3)c21
InChIKey: VIJTXHKQZRDGPG-QINSGFPZSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity towards tyrosine phosphorylation in cells expressing PDGF-receptor beta kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.49, ALogP 2.07, HBA 6, HBD 2, PSA 103.45, QED 0.73
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(C(C(=O)O)C(=O)O)cc2)NC(=O)C(=O)O)CCCCC1)C(=O)NCCCc1cccc2ccccc12
InChIKey: ZOJQPGFTWKKVQO-NSOVKSMOSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: In vitro Growth factor receptor bound protein 2-binding affinity in ELISA method
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 745.79, ALogP 1.13, HBA 8, HBD 8, PSA 271.39, QED 0.06
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](CC(=O)O)[C@@H](c2ccc(C(C(=O)[O-])C(=O)[O-])cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC1=O.[Na+].[Na+]
InChIKey: IMXNBRPNRNFHSM-UAWPCHCESA-L
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: In vitro Growth factor receptor bound protein 2-binding affinity in in surface plasmon resonance (SPR) method
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 754.84, ALogP 3.38, HBA 7, HBD 7, PSA 242.29, QED 0.12
Compound (SMILES): CCc1cc(Oc2cccc(N(Cc3cc(C(F)(F)F)ccc3F)C[C@@H](O)C(F)(F)F)c2)ccc1Cl
InChIKey: JLYPUUAWEGALNC-HSZRJFAPSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 535.89, ALogP 7.78, HBA 3, HBD 1, PSA 32.7, QED 0.3
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCC3=O)cs2)CC1
InChIKey: KSRPSBGXBYSONY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from COS cells membranes expressing human Alpha-1B adrenergic receptor
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 413.59, ALogP 3.98, HBA 5, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCCCC3=O)cs2)CC1
InChIKey: GNTLDZVFSGMZMM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from COS cells membranes expressing human Alpha-1B adrenergic receptor
Measurement: Ki = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 441.64, ALogP 4.76, HBA 5, HBD 0, PSA 36.02, QED 0.62
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCC12CC3CN(CC3C1)C2
InChIKey: UVHMYOBKZSQXOO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was selective with respect to binding at the Dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.83, ALogP 2, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)N(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIKey: SOLGEXWMHBGXCY-SZOBAZRNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Concentration required for 50% inhibition of electrically induced contraction of the mouse vas deferens mediated through delta opioid receptor
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 509.61, ALogP 0.36, HBA 7, HBD 5, PSA 167.85, QED 0.3
Compound (SMILES): O=C(N[C@H]1C[C@H](CO)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: CKJRKRPDNLRZPQ-KVYZTJHFSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 551.5, ALogP 2.16, HBA 10, HBD 7, PSA 210.92, QED 0.16
Compound (SMILES): NC[C@@H]1C[C@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: BPNNZZBLGSVSAA-CBJTVTONSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 550.52, ALogP 2.13, HBA 10, HBD 7, PSA 216.71, QED 0.16
Compound (SMILES): NC[C@H]1C[C@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: BPNNZZBLGSVSAA-KVYZTJHFSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 550.52, ALogP 2.13, HBA 10, HBD 7, PSA 216.71, QED 0.16
Compound (SMILES): O=C(N[C@H]1C[C@@H](CO)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: CKJRKRPDNLRZPQ-CBJTVTONSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 551.5, ALogP 2.16, HBA 10, HBD 7, PSA 210.92, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)cc1
InChIKey: MXRBJXSSLYMSCV-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 330.37, ALogP 2.15, HBA 4, HBD 0, PSA 74.76, QED 0.81
Compound (SMILES): COc1cc(OC2CCN(Cc3ccc[n+]([O-])c3C(F)(F)F)CC2)c(F)cc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: KWGPENVMHIQXMC-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for cloned human oxytocin receptor (OT-R)
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 658.65, ALogP 5.29, HBA 7, HBD 0, PSA 98.49, QED 0.19
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](CC)N(O)C=O)C(=O)Nc1ccccn1
InChIKey: YPFZRQMUNBCBEG-YEBPUJJMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 406.53, ALogP 2.84, HBA 5, HBD 3, PSA 111.63, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](CC)N(O)C=O)C(=O)Nc1nccs1
InChIKey: IQHWFMFCBUDMAF-FZKCQIBNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 412.56, ALogP 2.9, HBA 6, HBD 3, PSA 111.63, QED 0.28
Compound (SMILES): CCc1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@@H](O)C(F)(F)F)c2)c1
InChIKey: AUMYXTAXBSCUHF-HSZRJFAPSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 531.47, ALogP 7.21, HBA 4, HBD 1, PSA 41.93, QED 0.27
Compound (SMILES): CCCCNC(=O)Oc1nc(-c2ccccc2)sc1CCC
InChIKey: HTSCNLBBAYAGOO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase (5-lo) in intact rat polymorphonuclear leukocyte RPMNL
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 318.44, ALogP 4.65, HBA 4, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): CCCc1sc(-c2ccccc2)nc1OC(=O)NC
InChIKey: BFWPMSYBZJWBFR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase (5-lo) in intact rat polymorphonuclear leukocyte RPMNL
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 276.36, ALogP 3.48, HBA 4, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): CCc1cc(Oc2cccc(N(Cc3ccc(C(F)(F)F)cc3F)C[C@@H](O)C(F)(F)F)c2)ccc1Cl
InChIKey: OJYCCPSKEIPFQE-HSZRJFAPSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 535.89, ALogP 7.78, HBA 3, HBD 1, PSA 32.7, QED 0.3
Compound (SMILES): O=C1CN(c2ccc(Cl)c(Cl)c2)C(=O)N1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: XWBWCPIKBAPOPH-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 454.12, ALogP 4.46, HBA 4, HBD 0, PSA 74.76, QED 0.64
Compound (SMILES): CN(C)CCN(C)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(NNC(=S)NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIKey: ZIBIVIRBYMBEHZ-NDEPHWFRSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK (1 nM) from human Bradykinin receptor B2 expressed in Cos-7 cells
Measurement: Ki = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 682.87, ALogP 2.94, HBA 9, HBD 4, PSA 152.19, QED 0.11
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCC=C2c3ccccc3-c3ccccc32)C1
InChIKey: SJJUKGVRGZOKFH-MRXNPFEDSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 333.43, ALogP 4.29, HBA 2, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)C)[C@H](C)N(O)C=O
InChIKey: AHCJFAZGYUITPV-BFHYXJOUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 398.53, ALogP 2.51, HBA 6, HBD 3, PSA 111.63, QED 0.34
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO
InChIKey: WWUZIQQURGPMPG-KRWOKUGFSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 299.5, ALogP 3.92, HBA 3, HBD 3, PSA 66.48, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccccc1
InChIKey: QOWABIXYAFJMQE-VQHVLOKHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 283.33, ALogP 2.47, HBA 3, HBD 3, PSA 69.56, QED 0.58
Compound (SMILES): COc1cccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)c1
InChIKey: KDVFGQRTDBJTGS-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 346.36, ALogP 1.85, HBA 5, HBD 0, PSA 83.99, QED 0.79
Compound (SMILES): COc1cc(OC2CCN(C3CCCc4c3ccc[n+]4[O-])CC2)c(F)cc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: XMCRJVIWAZBDSM-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for cloned human oxytocin receptor (OT-R)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 630.72, ALogP 5.15, HBA 7, HBD 0, PSA 98.49, QED 0.27
Compound (SMILES): Cc1c(C(=O)N2CCN(C)CC2)c[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIKey: UYSSUZUSGKWSFS-GDNBJRDFSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity towards tyrosine phosphorylation in cells expressing PDGF-receptor beta kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 495.95, ALogP 3.53, HBA 6, HBD 3, PSA 106.25, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3O)s2)CC1
InChIKey: DXVHHSNKHNZWOK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from COS cells membranes expressing human Alpha-1B adrenergic receptor
Measurement: Ki = 2569 nM (pChEMBL 5.590000152587891)
Descriptors: MW 401.58, ALogP 3.38, HBA 6, HBD 1, PSA 39.18, QED 0.8
Compound (SMILES): COc1cc(OC2CCN(C(C)c3cccnc3)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: KCFRZWANFUYIQH-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for cloned human oxytocin receptor (OT-R)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 570.69, ALogP 5.46, HBA 7, HBD 0, PSA 84.44, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCc1ccccc1
InChIKey: JBDQTGJGXFAHIQ-VQHVLOKHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 8.22 nM (pChEMBL 8.09000015258789)
Descriptors: MW 269.3, ALogP 2.43, HBA 3, HBD 3, PSA 69.56, QED 0.59
Compound (SMILES): CCc1cc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@@H](O)C(F)(F)F)c2)ccc1Cl
InChIKey: VHSPKQAESIGBIC-HSZRJFAPSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in human serum
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 565.91, ALogP 7.86, HBA 4, HBD 1, PSA 41.93, QED 0.24
Compound (SMILES): CC(C)Oc1cccc(N(Cc2cccc(OC(F)(F)C(F)F)c2)CC(O)C(F)(F)F)c1
InChIKey: SSLMPRVZJXEEGO-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 469.4, ALogP 5.64, HBA 4, HBD 1, PSA 41.93, QED 0.46
Compound (SMILES): O=C1CN(c2ccccc2)C(=O)N1S(=O)(=O)c1ccccc1Cl
InChIKey: KLSFVSXDHLKRFT-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 350.78, ALogP 2.5, HBA 4, HBD 0, PSA 74.76, QED 0.8
Compound (SMILES): O=C1CN(c2ccccc2)C(=O)N1S(=O)(=O)c1ccccc1
InChIKey: YKGAMBUQTCOIAL-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 316.34, ALogP 1.84, HBA 4, HBD 0, PSA 74.76, QED 0.81
Compound (SMILES): Cc1cc(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]c1C(=O)N1CCN(C)CC1
InChIKey: FHYFHSYZOSQOFM-YBEGLDIGSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity towards tyrosine phosphorylation in cells expressing PDGF-receptor beta kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 495.95, ALogP 3.53, HBA 6, HBD 3, PSA 106.25, QED 0.48
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OC2CCCCC2)c1)C(F)(F)F
InChIKey: JWHXVSYMWAMBHO-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 509.46, ALogP 6.56, HBA 4, HBD 1, PSA 41.93, QED 0.37
Compound (SMILES): O=C1CN(c2ccccc2)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BIYZZFJCFHPBTP-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 350.78, ALogP 2.5, HBA 4, HBD 0, PSA 74.76, QED 0.8
Compound (SMILES): CN1C2CCC1C(C(=O)NCCCNC(=O)C1C(c3ccc(Cl)cc3)CC3CCC1N3C)C(c1ccc(Cl)cc1)C2
InChIKey: ZQNWAFLIAPMFBG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Compound was tested for inhibition of [125I]RTI-55 binding to Serotonin transporter in HEK cells
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 597.63, ALogP 5.45, HBA 4, HBD 2, PSA 64.68, QED 0.4
Compound (SMILES): O=C(O)/C=C/c1ccc(O)cc1
InChIKey: NGSWKAQJJWESNS-ZZXKWVIFSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse CA13 by stopped-flow CO2 hydration assay
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 164.16, ALogP 1.49, HBA 2, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CC(O)C(O)C1
InChIKey: JHZHLPIBCPQAJX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase at 1 mM ATP
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 402.45, ALogP 3.53, HBA 7, HBD 3, PSA 106.42, QED 0.48
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1Oc1ccccc1)cn2C1CCCC1
InChIKey: PAHKLGUKLSFIBQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 at 5 uM ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.46, ALogP 5.59, HBA 5, HBD 1, PSA 65.96, QED 0.51
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OC2CCCC2)c1)C(F)(F)F
InChIKey: ZKOZDTVATJIWKX-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 495.44, ALogP 6.17, HBA 4, HBD 1, PSA 41.93, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)cc1OC
InChIKey: FHINKGTXICEXAI-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.39, ALogP 1.86, HBA 6, HBD 0, PSA 93.22, QED 0.74
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(Cl)cc2)c1)C(F)(F)F
InChIKey: UVEBQTYMBLRRDA-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 537.86, ALogP 7.3, HBA 4, HBD 1, PSA 41.93, QED 0.28
Compound (SMILES): COc1cc(OC2CCN(Cc3cccnc3C)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: PVXXVXNZUNXPMQ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for cloned human oxytocin receptor (OT-R)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 570.69, ALogP 5.2, HBA 7, HBD 0, PSA 84.44, QED 0.39
Compound (SMILES): COc1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1
InChIKey: WMKGYIRAEWTLDN-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in human serum
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 533.44, ALogP 6.65, HBA 5, HBD 1, PSA 51.16, QED 0.28
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(Oc3ccccc3)c1)cn2C1CCCC1
InChIKey: OWDYYQABYMVBBC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase at 1 mM ATP
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 370.46, ALogP 5.59, HBA 5, HBD 1, PSA 65.96, QED 0.51
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(OC(F)(F)F)cc2)c1)C(F)(F)F
InChIKey: SNRMXQQMSCCTPD-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in human serum
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 587.41, ALogP 7.54, HBA 5, HBD 1, PSA 51.16, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)cc1C
InChIKey: IMXJHAMVFYJETE-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.39, ALogP 2.46, HBA 4, HBD 0, PSA 74.76, QED 0.8
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCC1O
InChIKey: XBTDIGWGOZVBHQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase at 1 mM ATP
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 386.46, ALogP 4.56, HBA 6, HBD 2, PSA 86.19, QED 0.54
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(F)cc2)c1)C(F)(F)F
InChIKey: ZHUQKYBEVUVRAV-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 521.4, ALogP 6.78, HBA 4, HBD 1, PSA 41.93, QED 0.3
Compound (SMILES): COc1cc(OC2CCN(Cc3ccncc3)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: MBMFZPKGMUGQHS-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for cloned human oxytocin receptor (OT-R)
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 556.66, ALogP 4.9, HBA 7, HBD 0, PSA 84.44, QED 0.41
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC(O)C1
InChIKey: UJWXPHLWGVGIBB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase at 1 mM ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 386.45, ALogP 4.56, HBA 6, HBD 2, PSA 86.19, QED 0.54
Compound (SMILES): O=C(N[C@@H]1CCCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: MDRQBBNTQCZOBR-AUSIDOKSSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 1
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 549.53, ALogP 3.73, HBA 9, HBD 6, PSA 190.69, QED 0.14
Compound (SMILES): CCCOc1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)cc1
InChIKey: JGULPENQLDMDPJ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in human serum
Measurement: IC50 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 561.49, ALogP 7.43, HBA 5, HBD 1, PSA 51.16, QED 0.22
Compound (SMILES): O=C1CN(c2ccccc2)C(=O)N1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: VAXOQASMRPWLQF-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 408.44, ALogP 3.64, HBA 5, HBD 0, PSA 83.99, QED 0.6
Compound (SMILES): O=C1CN(c2ccccc2)C(=O)N1S(=O)(=O)c1cccc(Oc2ccccc2)c1
InChIKey: ADZFNVIOXMBWIU-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 408.44, ALogP 3.64, HBA 5, HBD 0, PSA 83.99, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(O)cc1
InChIKey: QEFITTUAKPOZPK-KRXBUXKQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 3.28 nM (pChEMBL 8.479999542236328)
Descriptors: MW 271.27, ALogP 2.46, HBA 4, HBD 4, PSA 89.79, QED 0.39
Compound (SMILES): Nc1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)cc1
InChIKey: OIJCKALHPUHDSY-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in human serum
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 518.43, ALogP 6.23, HBA 5, HBD 2, PSA 67.95, QED 0.25
Compound (SMILES): CC(C)(C)n1cc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
InChIKey: MYSJNRWPLKEUQT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase at 1 mM ATP
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 358.45, ALogP 5.23, HBA 5, HBD 1, PSA 65.96, QED 0.54
Compound (SMILES): c1ccc(Oc2ccc(Nc3ncnc4ccccc34)cc2)cc1
InChIKey: RJOICMFRJBMONF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 at 5 uM ATP
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 313.36, ALogP 5.17, HBA 4, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): CC1(CCN)CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: CXCOPHKFCPOFFH-UTKZUKDTSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against human Muscarinic acetylcholine receptor M1 in transfected CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 380.48, ALogP 3.29, HBA 3, HBD 2, PSA 66.56, QED 0.82
Compound (SMILES): COc1cc(OC2CCN([C@@H]3CCCc4c3ccc[n+]4[O-])CC2)c(F)cc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: XMCRJVIWAZBDSM-SSEXGKCCSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for cloned human oxytocin receptor (OT-R)
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 630.72, ALogP 5.15, HBA 7, HBD 0, PSA 98.49, QED 0.27
Compound (SMILES): Cc1csc(-c2nc(-c3ccc(Cl)cc3)no2)c1Cl
InChIKey: AXIBHDBKDNZSDT-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.19, ALogP 5.08, HBA 4, HBD 0, PSA 38.92, QED 0.66
Compound (SMILES): Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
InChIKey: CKTSBUTUHBMZGZ-SHYZEUOFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 reverse transcriptase M184V mutant assessed as L-3'-azido-NTP incorporation in nascent DNA
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 227.22, ALogP -1.53, HBA 7, HBD 3, PSA 110.6, QED 0.56
Compound (SMILES): COC(=O)Cc1ccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)cc1
InChIKey: JCEMJGZVZXKQDD-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 388.4, ALogP 1.56, HBA 6, HBD 0, PSA 101.06, QED 0.57
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(OCCCN(C)C)cc2)cc1
InChIKey: QQXHFAXELLQPPS-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to recombinant human Endothelin B receptor.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 517.58, ALogP 4.15, HBA 8, HBD 1, PSA 86.69, QED 0.32
Compound (SMILES): CC1(N)CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: WVAXSPFXHVXZHT-BEFAXECRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against human Muscarinic acetylcholine receptor M1 in transfected CHO cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 352.43, ALogP 2.65, HBA 3, HBD 2, PSA 66.56, QED 0.88
Compound (SMILES): CCc1cc(Oc2cccc(N(Cc3cccc(C(F)(F)C(F)(F)F)c3)C[C@@H](O)C(F)(F)F)c2)ccc1Cl
InChIKey: JQHFWEQCSKGWMR-HSZRJFAPSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 567.9, ALogP 8.28, HBA 3, HBD 1, PSA 32.7, QED 0.26
Compound (SMILES): CC(C)COC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)NCCc1ccc(C(=O)O)cc1Cl)C(C)C
InChIKey: IUZHSMGDOMNJSI-FIXSFTCYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 633.13, ALogP 3.77, HBA 6, HBD 5, PSA 162.93, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](O)c1ccccc1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChIKey: KCFBVRUUXGRDFO-KCQAQPDRSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C virus NS3 protease in vitro.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 414.4, ALogP 1.04, HBA 5, HBD 4, PSA 132.8, QED 0.4
Compound (SMILES): CC(C)c1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@@H](O)C(F)(F)F)c2)c1
InChIKey: FAENVHGTAJQMHB-XMMPIXPASA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 545.49, ALogP 7.77, HBA 4, HBD 1, PSA 41.93, QED 0.25
Compound (SMILES): O[C@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccc(OC(F)(F)F)c2)c1)C(F)(F)F
InChIKey: RVERDNBQXIQXID-OAQYLSRUSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 587.41, ALogP 7.54, HBA 5, HBD 1, PSA 51.16, QED 0.24
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccnc2)c1)C(F)(F)F
InChIKey: VHCBZHMVEXOBNI-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 504.4, ALogP 6.04, HBA 5, HBD 1, PSA 54.82, QED 0.34
Compound (SMILES): NCCCCCCN
InChIKey: NAQMVNRVTILPCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 116.21, ALogP 0.46, HBA 2, HBD 2, PSA 52.04, QED 0.51
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCCN3CCN(C)CC3)c2)cc1
InChIKey: RCWLWRDNZZXMJM-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to recombinant human Endothelin B receptor.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 632.71, ALogP 3.86, HBA 11, HBD 1, PSA 108.39, QED 0.23
Compound (SMILES): Cc1cc2nc(-c3ccccn3)c(-c3ccccn3)nc2cc1C
InChIKey: NACXMBPTPBZQHY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.38, ALogP 4.37, HBA 4, HBD 0, PSA 51.56, QED 0.55
Compound (SMILES): CC(O)c1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1C1CCCC1
InChIKey: SKNUELOYQKBUOU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (VEGFR2) at a concentration of 5 uM ATP.
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 414.51, ALogP 5.64, HBA 6, HBD 2, PSA 86.19, QED 0.44
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)c(Br)n2C1CCCC1
InChIKey: XPDAMMJGEHXXPI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase (catalytic domain)
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 449.35, ALogP 6.35, HBA 5, HBD 1, PSA 65.96, QED 0.39
Compound (SMILES): CCC[n+]1cccc2c1CCC1C(O)CCCC21
InChIKey: QVONKCBUMIKHBA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 was evaluated by the ability to displace [3H]spiperone
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 246.37, ALogP 2.57, HBA 1, HBD 1, PSA 24.11, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN3CCCC3=O)s2)CC1
InChIKey: XNTSPXZSNQJDTP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from COS cells membranes expressing human Alpha-1B adrenergic receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 385.53, ALogP 3.2, HBA 5, HBD 0, PSA 36.02, QED 0.77
Compound (SMILES): Cc1ccccc1S(=O)(=O)N1C(=O)CN(c2ccccc2)C1=O
InChIKey: IBEGBFCTASGHKK-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 330.37, ALogP 2.15, HBA 4, HBD 0, PSA 74.76, QED 0.81
Compound (SMILES): Cc1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@@H](O)C(F)(F)F)c2)cc1
InChIKey: JLYOTGQSNHLLQR-JOCHJYFZSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 517.44, ALogP 6.95, HBA 4, HBD 1, PSA 41.93, QED 0.3
Compound (SMILES): O=C1CN(c2ccccc2)C(=O)N1S(=O)(=O)c1ccc(Br)cc1
InChIKey: NQXVELVXYLJZFV-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 395.23, ALogP 2.61, HBA 4, HBD 0, PSA 74.76, QED 0.75
Compound (SMILES): COc1ccc(NCc2c[nH]c3nc(N)nc(N)c23)cc1
InChIKey: GZLYKTPRCWBDRJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii (tc) Dihydrofolate reductase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 284.32, ALogP 1.74, HBA 6, HBD 4, PSA 114.87, QED 0.58
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)cc1
InChIKey: FTXBJOGTWVLCFV-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 360.35, ALogP 1.54, HBA 5, HBD 1, PSA 112.06, QED 0.83
Compound (SMILES): O=C(N1CCC(CCN2CCCCC2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: BXSCQQSXYILOPY-RDGATRHJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against human Muscarinic acetylcholine receptor M1 in transfected CHO cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 434.57, ALogP 4.42, HBA 3, HBD 1, PSA 43.78, QED 0.72
Compound (SMILES): CN(C)CCC1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: JRTMAXYLOBYIGG-KNQAVFIVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against human Muscarinic acetylcholine receptor M1 in transfected CHO cells
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 394.51, ALogP 3.5, HBA 3, HBD 1, PSA 43.78, QED 0.8
Compound (SMILES): CCCc1sc(-c2ccccc2)nc1OC(=O)Nc1ccccc1
InChIKey: QWWDTGSULXUJKA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase (5-lo) in intact rat polymorphonuclear leukocyte RPMNL
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 338.43, ALogP 5.37, HBA 4, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): O=C1CN(c2ccccc2)C(=O)N1S(=O)(=O)c1ccc(F)cc1
InChIKey: XUEHUCHMGFVLKC-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 334.33, ALogP 1.98, HBA 4, HBD 0, PSA 74.76, QED 0.8
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of N-terminal GST tagged BLK (1 to 505 end residues) (unknown origin) expressed in Sf21insect cells by time resolved fluorescence based assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): NCC1CCC(NC(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: PPZSYYWPALHGHI-KRJOACHSSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against human Muscarinic acetylcholine receptor M1 in transfected CHO cells
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 366.45, ALogP 2.94, HBA 3, HBD 3, PSA 75.35, QED 0.75