lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C(F)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: KQQGUCWMLOHUTC-UHFFFAOYSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 294.3, ALogP 2.51, HBA 3, HBD 1, PSA 71.44, QED 0.94
Compound (SMILES): O=C1SCCC(=O)N2C1CC1CCCCC12
InChIKey: YFJIONQWNQWANX-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 239.34, ALogP 1.81, HBA 3, HBD 0, PSA 37.38, QED 0.65
Compound (SMILES): CC(=O)SCCC(=O)N1CC2CCCCC2C1C(=O)O
InChIKey: MRDUIOHYFCWWFB-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 299.39, ALogP 1.76, HBA 4, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCc3sccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: FCTSOYFQOMNNFT-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibitory activity against arginine vasopressin V2 receptor using [3H]AVP as radioligand in rat adrenal medulla
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 452.58, ALogP 6.65, HBA 3, HBD 1, PSA 49.41, QED 0.38
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S(=O)(=O)[C@H]12.[Na+]
InChIKey: KDVHTJCEYBGKFO-QJTYEHDSSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory activity against TEM-1 (class A) beta-lactamase
Measurement: IC50 = 47900 nM (pChEMBL 4.320000171661377)
Descriptors: MW 277.3, ALogP -1.19, HBA 5, HBD 2, PSA 111.98, QED 0.61
Compound (SMILES): CC(=O)N1CCCC[C@H]1C(=O)N[C@@H](CSSCCNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O
InChIKey: FCDQIUZLRAHMBO-XQIWWWIASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 511.71, ALogP 2.67, HBA 6, HBD 3, PSA 115.81, QED 0.31
Compound (SMILES): CCCCCCCCCCCCCCCC[C@]1(O)C=CC(=O)[C@H]1C(=O)OC
InChIKey: KWZRXBBTMLZDDX-GMAHTHKFSA-N
Target: DNA nucleotidylexotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04053
Assay: Inhibitory activity against human terminal deoxynucleotidyltransferase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.57, ALogP 5.52, HBA 4, HBD 1, PSA 63.6, QED 0.22
Compound (SMILES): CCc1ccc(-c2nc3cc(C(=O)O)ccc3n2C2CCCCC2)s1
InChIKey: FZWSFPWJOVMPFX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against NS5B polymerase of hepatitis C virus
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.48, ALogP 5.53, HBA 4, HBD 1, PSA 55.12, QED 0.67
Compound (SMILES): CCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIKey: QUXLNVJRKGBIFE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 ~ 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 369.42, ALogP 3.29, HBA 4, HBD 1, PSA 76.07, QED 0.77
Compound (SMILES): CC(C)CN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIKey: MALAEVLQFQCLEZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 ~ 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 383.44, ALogP 3.53, HBA 4, HBD 1, PSA 76.07, QED 0.75
Compound (SMILES): Cc1sc2cc(Cl)cc(Cl)c2c1S(=O)(=O)Nc1ccc2nccc(N3CCNCC3)c2c1
InChIKey: COIOGAJPPKWJFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 507.47, ALogP 5.28, HBA 6, HBD 2, PSA 74.33, QED 0.39
Compound (SMILES): Cc1ccc(N(O)C(=O)/C=C/c2ccc3ccccc3c2)cc1
InChIKey: MXCQZPFMNOZXSH-UKTHLTGXSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 303.36, ALogP 4.58, HBA 2, HBD 1, PSA 40.54, QED 0.44
Compound (SMILES): N=C(N)c1ccc2[nH]c(C(=O)N3CCC[C@H]3C(=O)NC(CC(=O)O)c3ccccc3)cc2c1
InChIKey: JSPYGRQPUPDEET-IJHRGXPZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 447.5, ALogP 2.39, HBA 4, HBD 5, PSA 152.37, QED 0.28
Compound (SMILES): CC(CS)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIKey: ONOCQFIXOZOPIL-KQFSYOIOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 271.38, ALogP 1.8, HBA 3, HBD 2, PSA 57.61, QED 0.77
Compound (SMILES): CCCc1nc(-c2ccccc2)c(C=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BCIWORMDOSIUMY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity against angiotensin II AT-2 receptor
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 448.53, ALogP 5.21, HBA 6, HBD 1, PSA 89.35, QED 0.33
Compound (SMILES): Nc1ncc(OCc2c(Cl)cccc2Cl)c(N)n1
InChIKey: CUPZKSSPYUFLOD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 285.13, ALogP 2.53, HBA 5, HBD 2, PSA 87.05, QED 0.9
Compound (SMILES): COc1ccc(S(=O)(=O)n2c3c(c4cc(OC)ccc42)C(CN(C)C)CCC3)cc1
InChIKey: WIZPZSPDDVRVEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Ability to displace [3H]LSD from human 5-hydroxytryptamine 6 receptor transiently expressed in COS-7 cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 428.55, ALogP 3.88, HBA 6, HBD 0, PSA 60.77, QED 0.6
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)OCCCCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: IFOJZLPAQJIDJH-BJPVBTOCSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory activity against binding of Growth factor receptor bound protein 2 to biotinylated KPFY*VNVEF Peptide by ELISA.
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 781.8, ALogP -0.27, HBA 10, HBD 8, PSA 284.89, QED 0.16
Compound (SMILES): CC(=O)N[C@H]1CCCCNC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)NC1=O
InChIKey: ZFXYMDBTOLQWLR-BMBVYFOJSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory activity against binding of Growth factor receptor bound protein 2 to biotinylated KPFY*VNVEF Peptide by ELISA.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 822.85, ALogP -1.38, HBA 10, HBD 9, PSA 304.76, QED 0.13
Compound (SMILES): CC(O)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H]1CCCN(C(=N)N)C1O
InChIKey: FZFPHLPTMPLMFJ-SOFKNUFDSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: The compound was tested in vitro for its inhibitory activity against human urokinase enzyme, activity expressed as IC50
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 464.52, ALogP -1.04, HBA 7, HBD 7, PSA 190.1, QED 0.19
Compound (SMILES): O=C(O)CS(=O)(=O)c1ccc(-c2ccc(C(=O)N3CCCCC3)cc2)cc1
InChIKey: PKAWZIAHRPZEBF-UHFFFAOYSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 387.46, ALogP 2.84, HBA 4, HBD 1, PSA 91.75, QED 0.85
Compound (SMILES): O=C(O)CS(=O)(=O)c1ccc(-c2ccc(CC(=O)Nc3ccccc3)cc2)cc1
InChIKey: FMEYOXOCPYARKP-UHFFFAOYSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 409.46, ALogP 3.39, HBA 4, HBD 2, PSA 100.54, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1F
InChIKey: GGBLQEBIIHNPPN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 1.
Measurement: IC50 = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 415.37, ALogP 3.5, HBA 6, HBD 0, PSA 74.08, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)nc1
InChIKey: MKZLSIUZMYAZOT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 1.
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 401.8, ALogP 4.01, HBA 5, HBD 0, PSA 64.85, QED 0.66
Compound (SMILES): CN(CCO)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: IZXOLASPDBAOGH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 473.36, ALogP 4.32, HBA 5, HBD 3, PSA 94.56, QED 0.45
Compound (SMILES): COc1ccc(-n2nc(C#CCN(O)C(N)=O)cc2-c2ccc(C)cc2)cc1
InChIKey: ORCVGIFRMHFWMR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against Cyclooxygenase using sheep seminal vesicle (SSV) enzyme (COX-1)
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 376.42, ALogP 2.98, HBA 5, HBD 2, PSA 93.61, QED 0.42
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCCC1
InChIKey: UJCAETQTFUPDBQ-DEOSSOPVSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 484.56, ALogP 4.73, HBA 6, HBD 3, PSA 117.34, QED 0.35
Compound (SMILES): COC(=O)[C@]1(Cc2ccccc2)C[C@@H]2[C@@H](NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)C34CC5CC(CC(C5)C3)C4)CCCN2C1=O
InChIKey: KEWVEEBPTQHXKF-FYQBMYHFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding of [3H]propionyl-CCK-8 to Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 650.82, ALogP 4.69, HBA 5, HBD 3, PSA 120.6, QED 0.23
Compound (SMILES): C=CCN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)C2C(=O)OC
InChIKey: OLKZDWYIZCZYLB-GYXIZQIFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]cocaine binding to the dopamine transporter.
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 329.4, ALogP 2.42, HBA 5, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): COC1C=CC[C@@H]2Oc3ccc(C)cc3C(=O)[C@]12C#N
InChIKey: GTSSBPBDKVSDPZ-JGKCFBKVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibitory activity against Butyrylcholinesterase
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 269.3, ALogP 2.42, HBA 4, HBD 0, PSA 59.32, QED 0.73
Compound (SMILES): N#C[C@]12C(=O)c3ccccc3OC1C1C=CC2CC1
InChIKey: ZJNITMVLUJRTCN-SPZUHZBISA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibitory activity against Butyrylcholinesterase
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 251.28, ALogP 2.74, HBA 3, HBD 0, PSA 50.09, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(C[n+]2ccccc2)cc1
InChIKey: URJLCNVNSLJDKB-UHFFFAOYSA-O
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 478.36, ALogP 5.23, HBA 3, HBD 2, PSA 74.97, QED 0.37
Compound (SMILES): Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCCC2)nc1C(=O)O
InChIKey: QGQSORGTKDCUOS-PKTZIBPZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity was evaluated against human Endothelin A receptor
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 536.68, ALogP 4.35, HBA 5, HBD 5, PSA 141.14, QED 0.26
Compound (SMILES): Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N(C)C2CCCCC2)nc1C(=O)O
InChIKey: JUYJVWUMDGZHSF-RPWUZVMVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity was evaluated against human Endothelin A receptor
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 550.7, ALogP 4.7, HBA 5, HBD 4, PSA 132.35, QED 0.29
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1nc(OCC1CC1)n2-c1ccc(C(C)C)cc1Br
InChIKey: JFJHDNNXUXPRFP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for transfected human Corticotropin releasing factor receptor expressed in HEK 293E cells using [125I]TYR-oCRH as the displaced radioligand
Measurement: Ki = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 500.49, ALogP 6.43, HBA 6, HBD 0, PSA 56.07, QED 0.32
Compound (SMILES): CCN(CC)CC#CCN1C(=O)CC2(C1=O)c1ccccc1CCc1ccccc12
InChIKey: XGDYJGHYOOFXOA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from muscarinic M1 receptor of rat cortex homogenates.
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 400.52, ALogP 3.18, HBA 3, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): CC(C)N(CC#CCN1C(=O)CC2(C1=O)c1ccccc1-c1ccccc12)C(C)C
InChIKey: VSHXTWPZEFJXNV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from muscarinic M1 receptor of rat cortex homogenates.
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 400.52, ALogP 3.83, HBA 3, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): O=C(O)CS(=O)(=O)c1ccc(NCCc2ccccc2)cc1
InChIKey: MQLDEGZWADXDRG-UHFFFAOYSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 319.38, ALogP 2.2, HBA 4, HBD 2, PSA 83.47, QED 0.82
Compound (SMILES): Fc1ccc(-n2cc(CCCCN3CCC4(CC3)SCc3ccccc34)c3ccccc32)cc1
InChIKey: REGUBJAOYCGJDZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Compound was evaluated for the binding affinity towards Sigma receptor type 1 using radioligand ([3H]-(+)- Pentazocine) binding assay.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 470.66, ALogP 7.33, HBA 3, HBD 0, PSA 8.17, QED 0.27
Compound (SMILES): Brc1ccc(-c2nc3c(N4CC5CCN(Cc6ccccc6)C5C4)ncnc3o2)cc1
InChIKey: VILQCBMPUVUHPY-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human adenosine kinase expressed in Escherichia coli
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 476.38, ALogP 4.76, HBA 6, HBD 0, PSA 58.29, QED 0.42
Compound (SMILES): CC(F)(F)CCCCN1C(=O)[C@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIKey: UEKNGWKJBQFLMI-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 447.48, ALogP 4.7, HBA 4, HBD 1, PSA 76.07, QED 0.51
Compound (SMILES): CC(F)(F)CCCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIKey: VMUZJWMCFFUYIX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 461.51, ALogP 5.09, HBA 4, HBD 1, PSA 76.07, QED 0.45
Compound (SMILES): O=C(O)/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)c(Cl)c1
InChIKey: ZUIMAMHUQKPCBR-QHHAFSJGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 overexpressed in human KG1 cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 408.93, ALogP 6.28, HBA 2, HBD 2, PSA 57.53, QED 0.59
Compound (SMILES): CCCCCOc1ccccc1C(=O)CC(=O)C(=O)O
InChIKey: MDYNAILQUKQFLR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C virus RNA dependent RNA polymerase nonstructural protein 5B
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.3, ALogP 2.48, HBA 4, HBD 1, PSA 80.67, QED 0.32
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccccc1OCc1ccccc1
InChIKey: STKCEKDDIVPHDO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C virus RNA dependent RNA polymerase nonstructural protein 5B
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 298.29, ALogP 2.49, HBA 4, HBD 1, PSA 80.67, QED 0.48
Compound (SMILES): N#CCCCOc1ccccc1C(=O)CC(=O)C(=O)O
InChIKey: OZSGEZVVXJEIDT-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C virus RNA dependent RNA polymerase nonstructural protein 5B
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 275.26, ALogP 1.6, HBA 5, HBD 1, PSA 104.46, QED 0.33
Compound (SMILES): C=C(CC[C@@]12CC[C@@](C(=O)O)(O1)[C@](O)(C(=O)O)[C@@H](C(=O)O)O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: MVNWFYPUAWTOKN-WWCFBOFRSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory concentration against squalene synthase from male rat liver microsomes
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 506.5, ALogP 1.76, HBA 8, HBD 4, PSA 176.89, QED 0.25
Compound (SMILES): O=C(O)CS(=O)(=O)c1cccc(-c2ccccc2)c1
InChIKey: DLTCNMBRAOBEEO-UHFFFAOYSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 276.31, ALogP 2.21, HBA 3, HBD 1, PSA 71.44, QED 0.93
Compound (SMILES): CC(=O)SCCC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIKey: OTDMGYOSNTZOEM-SRVKXCTJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 299.39, ALogP 1.9, HBA 4, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): CCC[C@H]1CCN(C(=O)[C@H](NC(=O)[C@H](NC(=O)c2cnccn2)C(C)C)C(C)C)[C@@H]1C(=O)N[C@@H](CCC)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: YAJCEHYUNAGVAM-IKOIRIOISA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against hepatitis C virus NS3.4A protease
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 735.88, ALogP 2.06, HBA 9, HBD 5, PSA 216.86, QED 0.13
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@@H](C(C)CC)CCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OMZOSIDRSAKTBR-UUBPADIFSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against hepatitis C virus NS3.4A protease
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 749.91, ALogP 2.3, HBA 9, HBD 5, PSA 216.86, QED 0.13
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(-c3ccccc3)noc12
InChIKey: NVVUNCYOVFKRLC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 496.03, ALogP 7.29, HBA 5, HBD 1, PSA 72.56, QED 0.17
Compound (SMILES): CC(C(=O)O)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: HHAXEJZXVILWHM-UHFFFAOYSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 290.34, ALogP 2.6, HBA 3, HBD 1, PSA 71.44, QED 0.94
Compound (SMILES): CC(C)(C(=O)O)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: DGRXTNVSVYNFOF-UHFFFAOYSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 304.37, ALogP 2.99, HBA 3, HBD 1, PSA 71.44, QED 0.94
Compound (SMILES): O=C(O)CCS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: OUCMSPRRFDRFMR-UHFFFAOYSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 290.34, ALogP 2.6, HBA 3, HBD 1, PSA 71.44, QED 0.92
Compound (SMILES): O=C(O)c1cccc(NC(=O)C2C(C(=O)O)[C@@H]3C=C[C@H]2O3)c1
InChIKey: GHYJXCXAMYPBLP-QKEWWQLBSA-N
Target: Protein phosphatase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: O75688
Assay: Inhibitory activity against protein phosphatase-1 from rabbit skeletal muscle
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 303.27, ALogP 0.98, HBA 4, HBD 3, PSA 112.93, QED 0.71
Compound (SMILES): COC(=O)c1cccc(NC(=O)C2C(C(=O)O)[C@@H]3C=C[C@H]2O3)c1
InChIKey: VVTPMAWXBQQILM-IALDZJHCSA-N
Target: Protein phosphatase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: O75688
Assay: Inhibitory activity against protein phosphatase-1 from rabbit skeletal muscle
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 317.3, ALogP 1.07, HBA 5, HBD 2, PSA 101.93, QED 0.64
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3c(c2)nc(-c2ccccn2)n3C2CCCCC2)cc1OC
InChIKey: CLLIKRHLEHADNX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against NS5B polymerase of hepatitis C virus
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 484.6, ALogP 5.59, HBA 6, HBD 1, PSA 78.27, QED 0.35
Compound (SMILES): C=CCO[C@@H](C(=O)N[C@H](C(=O)NC)C(C)C)[C@H](O)[C@@H](O)[C@@H](OCC=C)C(=O)N[C@H](C(=O)NC)C(C)C
InChIKey: RZSATZZYACNEDC-VTYCOLDWSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory activity against protease plasmepsin-2 (Plm II) of Plasmodium falciparum
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 514.62, ALogP -1.38, HBA 8, HBD 6, PSA 175.32, QED 0.13
Compound (SMILES): O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChIKey: WLJNZVDCPSBLRP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta (unknown origin)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 388.38, ALogP 4.39, HBA 4, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): CCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIKey: VSIIJDWZRDMFSE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 355.39, ALogP 2.9, HBA 4, HBD 1, PSA 76.07, QED 0.83
Compound (SMILES): CC(C)N1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIKey: MBQZLMFCZOJMGP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 369.42, ALogP 3.29, HBA 4, HBD 1, PSA 76.07, QED 0.81
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)O)s1)n2C1CCCCC1
InChIKey: UXKKJICRQGLOSF-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against NS5B polymerase of hepatitis C virus
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.43, ALogP 4.67, HBA 5, HBD 2, PSA 92.42, QED 0.7
Compound (SMILES): CCCCCCCCCCCCCCCC[C@]1(OCOC)C=CC(=O)[C@H]1C(=O)OC
InChIKey: WTRRAFSJIMDBKP-ZCYQVOJMSA-N
Target: DNA nucleotidylexotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04053
Assay: Inhibitory activity against human terminal deoxynucleotidyltransferase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 424.62, ALogP 6.15, HBA 5, HBD 0, PSA 61.83, QED 0.11
Compound (SMILES): C[C@H](NC(=O)/C=C/c1ccccc1F)c1ccc2c(c1)NCCO2
InChIKey: KJKISBSTHVUMEV-XOVSCCBYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z351
Assay: Whole-cell patch-clamp on recombinant mouse KCNQ2 channels expressed in HEK 293 cells at -40 mV
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 326.37, ALogP 3.52, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): COc1ccc(C(=O)/C(Cc2cc(OC)c(OC)c(OC)c2)=C(\C(=O)O)c2cc(OC)c3c(c2)OCO3)cc1
InChIKey: BTEOYYDFLYMVQF-QQTULTPQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]ET1 from the rat endothelin A receptor expressed in rat aorta smooth muscle cells.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 536.53, ALogP 4.42, HBA 9, HBD 1, PSA 118.98, QED 0.28
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: HNOQXIHXDUUCOW-QBGWAWDMSA-N
Target: Calpain small subunit 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P04574
Assay: Binding affinity against porcine erythrocyte calpain I was determined
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 601.7, ALogP 3.52, HBA 7, HBD 3, PSA 139.9, QED 0.18
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CC(=O)C(=O)O)cc1
InChIKey: NKKMKTGZKJBJKI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C virus RNA dependent RNA polymerase nonstructural protein 5B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 248.28, ALogP 2.21, HBA 3, HBD 1, PSA 71.44, QED 0.5
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCCCN1CCC(c2ccccc2)CC1
InChIKey: MYVDNIYWXALGML-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to Sigma opioid receptor type 1 in guinea pig brain homogenate with 0.5 nM of [3H](+)-PENT as radioligand
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 481.64, ALogP 5.53, HBA 3, HBD 1, PSA 52.65, QED 0.32
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCCCC1
InChIKey: KSPFKOYLLCWLIM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against NS5B polymerase of hepatitis C virus
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 335.41, ALogP 4.69, HBA 4, HBD 1, PSA 68.01, QED 0.7
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@@H](CC)CCN1C(=O)[C@H](NC(=O)[C@H](NC(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: CZLOOGYQRKSADJ-LOYIWNQASA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against hepatitis C virus NS3.4A protease
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 669.87, ALogP 2.3, HBA 9, HBD 5, PSA 182.72, QED 0.14
Compound (SMILES): C=C(C)CN1CC[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@@H](C)C1
InChIKey: UYMDVPDHNUCPSH-BKMJKUGQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity of [3H]DAMGO to the mu opioid receptor from rat brain
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 419.61, ALogP 5.59, HBA 3, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): C=C(C)CN1CC[C@@H](N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)[C@@H](C)C1
InChIKey: LDLWBLOQKIBSDP-WXVAWEFUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity of [3H]DAMGO to the mu opioid receptor from rat brain
Measurement: Ki = 5685 nM (pChEMBL 5.25)
Descriptors: MW 449.64, ALogP 5.6, HBA 4, HBD 0, PSA 36.02, QED 0.47
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCc3ccccc32)nc1C(=O)O
InChIKey: FHXIXSZXNFMTLA-BJKOFHAPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 557.65, ALogP 4.76, HBA 6, HBD 3, PSA 129.7, QED 0.27
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)nc1C(=O)O
InChIKey: ZRIPMTVWOKRYSJ-DLBZAZTESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 621.56, ALogP 5.5, HBA 6, HBD 4, PSA 138.49, QED 0.1
Compound (SMILES): CN(O)C(=O)/C=C/c1cc2ccccc2c2ccccc12
InChIKey: NKRFCIWHWNMHCB-ZHACJKMWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 277.32, ALogP 3.85, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCOc2ccc(COc3cnc(N)nc3N)cc2)cc1
InChIKey: ZOGFTOXCTNBHOW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 443.53, ALogP 2.28, HBA 8, HBD 3, PSA 142.45, QED 0.41
Compound (SMILES): CN(C)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1
InChIKey: QQTVXFTWSMSOBI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 1.
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 410.42, ALogP 3.42, HBA 6, HBD 0, PSA 68.09, QED 0.66
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2CCN(CC=C(C)C)C[C@@H]2C)cc1
InChIKey: GJTOJAHUUWXEKP-WNCULLNHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity of [3H]DAMGO to the mu opioid receptor from rat brain
Measurement: Ki = 3785 nM (pChEMBL 5.420000076293945)
Descriptors: MW 433.64, ALogP 5.98, HBA 3, HBD 0, PSA 26.79, QED 0.48
Compound (SMILES): O=C(O)CS(=O)(=O)c1ccc(-c2ccc(CC(=O)NCc3ccccc3)cc2)cc1
InChIKey: WSWYXZAWYBTTJT-UHFFFAOYSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 423.49, ALogP 3.07, HBA 4, HBD 2, PSA 100.54, QED 0.58
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)Nc2cccc(F)c2)nc1C(=O)O
InChIKey: CEZABYWXBHMBEC-XZOQPEGZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 549.6, ALogP 4.95, HBA 6, HBD 4, PSA 138.49, QED 0.22
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)Nc2ccccc2F)nc1C(=O)O
InChIKey: BWSWTVFTHVTXER-XZOQPEGZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 549.6, ALogP 4.95, HBA 6, HBD 4, PSA 138.49, QED 0.22
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)Nc2cccnc2)nc1C(=O)O
InChIKey: QOGCUMGBYJLRDW-FCHUYYIVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 532.6, ALogP 4.2, HBA 7, HBD 4, PSA 151.38, QED 0.24
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C2=NCCO2)c1Cl
InChIKey: FBXIHZSULWMHJY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human F2a
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 568.87, ALogP 5.43, HBA 8, HBD 2, PSA 105.15, QED 0.39
Compound (SMILES): COc1cc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc(OC)c1OC
InChIKey: RGVPOXRFEPSFGH-AWEZNQCLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 4716.1 nM (pChEMBL 5.329999923706055)
Descriptors: MW 345.4, ALogP 2.55, HBA 6, HBD 3, PSA 80.18, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(C(=O)NCCC(=O)Nc2ccc(Br)cn2)cc1
InChIKey: LSVUEGNGFQDECP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 503.38, ALogP 2.92, HBA 5, HBD 3, PSA 131.25, QED 0.46
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCCC1
InChIKey: MGNJOZJDNOVALX-DEOSSOPVSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 468.56, ALogP 5.03, HBA 5, HBD 2, PSA 97.11, QED 0.4
Compound (SMILES): CCN(Cc1ccc2ncnc(S)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: PNCIQIBXULANLY-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Growth inhibition of thymidylate synthase(TS) in L1210 cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 468.54, ALogP 2.99, HBA 7, HBD 4, PSA 132.72, QED 0.26
Compound (SMILES): C[N+]1(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CCCC1
InChIKey: BIWNMAJWUHHCTH-UHFFFAOYSA-O
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 484.41, ALogP 5.63, HBA 3, HBD 2, PSA 71.09, QED 0.45
Compound (SMILES): COc1ccc([C@H](NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)C(=O)O)cc1OC
InChIKey: ZLBLURLMJHYVOI-VWLOTQADSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 503.56, ALogP 5.37, HBA 7, HBD 2, PSA 115.82, QED 0.33
Compound (SMILES): NC1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIKey: RXXJCAFIVBRMFT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 498.41, ALogP 4.82, HBA 5, HBD 3, PSA 100.35, QED 0.45
Compound (SMILES): CC(C)(O)CCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIKey: VZDBWQNQFMOAPI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 441.52, ALogP 3.82, HBA 5, HBD 2, PSA 96.3, QED 0.51
Compound (SMILES): CNC(=O)CCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIKey: KKXBKNOVVHCOAM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 426.47, ALogP 2.4, HBA 5, HBD 2, PSA 105.17, QED 0.6
Compound (SMILES): O=C(NO)c1cc2ccccc2cc1O
InChIKey: BVXHPRFAVBFDIA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 203.2, ALogP 1.66, HBA 3, HBD 3, PSA 69.56, QED 0.49
Compound (SMILES): Brc1cccc(-c2nc3c(N4CC5CCN(Cc6ccccc6)C5C4)ncnc3o2)c1
InChIKey: GMILNIQUGIQVFJ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human adenosine kinase expressed in Escherichia coli
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 476.38, ALogP 4.76, HBA 6, HBD 0, PSA 58.29, QED 0.42
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3sccc32)cc1
InChIKey: OEFAJMDMCVQKRS-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibitory activity against arginine vasopressin V2 receptor using [3H]AVP as radioligand in rat adrenal medulla
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 433.58, ALogP 5.35, HBA 4, HBD 1, PSA 52.65, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccc(C(=O)NCc3cccc4ccccc34)c2)cc1
InChIKey: NOVMORZIOSUEIC-UHFFFAOYSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 415.51, ALogP 4.84, HBA 3, HBD 1, PSA 63.24, QED 0.51
Compound (SMILES): O=C(O)CS(=O)(=O)c1ccc2ccccc2c1
InChIKey: MKHDCRVCMRBIRI-UHFFFAOYSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 250.28, ALogP 1.7, HBA 3, HBD 1, PSA 71.44, QED 0.9
Compound (SMILES): CCCCCCCCCCCCc1nnn(CC(=O)Nc2c(C(C)C)cccc2C(C)C)n1
InChIKey: FUIOBMRPAHVULQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 of liver microsomes isolated from cholesterol-fed rats.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 455.69, ALogP 7.02, HBA 5, HBD 1, PSA 72.7, QED 0.28
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)cc1
InChIKey: WXVORJKDDLILQU-UHFFFAOYSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 306.34, ALogP 2.22, HBA 4, HBD 1, PSA 80.67, QED 0.92
Compound (SMILES): C=C1[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1C[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C
InChIKey: SKJSIVQEPKBFTJ-HUWILPJBSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 504.62, ALogP 4.45, HBA 8, HBD 0, PSA 105.2, QED 0.31
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)c(F)c1)c1ccc2c(c1)NC(=O)CO2
InChIKey: QSGZFIAIMITZHA-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibitory activity against coagulation factor VII (fVIIa)
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 428.42, ALogP 1.44, HBA 5, HBD 6, PSA 158.43, QED 0.3
Compound (SMILES): O=C(O)CCCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIKey: JXXWJYQMPBDFHC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 441.48, ALogP 3.52, HBA 5, HBD 2, PSA 113.37, QED 0.48
Compound (SMILES): CCCCOc1ccc(OCC(=O)N(C)O)cc1
InChIKey: QJXRKNPTYVKBQZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 253.3, ALogP 2.09, HBA 4, HBD 1, PSA 59, QED 0.46
Compound (SMILES): CCCCOc1ccc(OC(C)C(=O)NO)cc1
InChIKey: PBEZWGMLOHXFDA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 8060 nM (pChEMBL 5.090000152587891)
Descriptors: MW 253.3, ALogP 2.14, HBA 4, HBD 2, PSA 67.79, QED 0.44
Compound (SMILES): CCCCOc1ccc(OC(C)C(=O)N(C)O)cc1
InChIKey: ZLTDKEUJOSFLPJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 267.32, ALogP 2.48, HBA 4, HBD 1, PSA 59, QED 0.47
Compound (SMILES): CCCCCCCCCC[C@H]1C(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: XICXLYHRUHIKDF-JWQCQUIFSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.57, ALogP 6.93, HBA 2, HBD 0, PSA 29.54, QED 0.29
Compound (SMILES): Cc1cc(-c2nc3cc(C(=O)O)ccc3n2C2CCCCC2)oc1C
InChIKey: WMRQTDPHTNDVHW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against NS5B polymerase of hepatitis C virus
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.41, ALogP 5.12, HBA 4, HBD 1, PSA 68.26, QED 0.72
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](Oc2ccnc3cc(C(F)(F)F)ccc23)C[C@H]1C(=O)NC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIKey: JWEXEIZLAFDSLJ-VUFXOVIRSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus NS3 protease
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 689.73, ALogP 3.56, HBA 7, HBD 4, PSA 167.03, QED 0.28
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](Oc2ccnc3ccccc23)C[C@H]1C(=O)NC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIKey: WJUBXTHMPZQWRK-VUFXOVIRSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus NS3 protease
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 621.74, ALogP 2.54, HBA 7, HBD 4, PSA 167.03, QED 0.3
Compound (SMILES): Cc1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: OEUOOFPMSZOWIR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using radioligand binding assay.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 456.63, ALogP 5.89, HBA 4, HBD 1, PSA 35.94, QED 0.5
Compound (SMILES): CCCOc1ccccc1C(=O)CC(=O)C(=O)O
InChIKey: PQIPBYXRQCIIJE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C virus RNA dependent RNA polymerase nonstructural protein 5B
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 250.25, ALogP 1.7, HBA 4, HBD 1, PSA 80.67, QED 0.45
Compound (SMILES): O=C(O)CS(=O)(=O)c1ccc(-c2nccs2)cc1
InChIKey: VKQXPFZGOZEVEH-UHFFFAOYSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.33, ALogP 1.67, HBA 5, HBD 1, PSA 84.33, QED 0.92
Compound (SMILES): CN(O)C(=O)/C=C/c1cc2ccccc2cc1[N+](=O)[O-]
InChIKey: UQBYFNSGUZGFPI-VOTSOKGWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 272.26, ALogP 2.61, HBA 4, HBD 1, PSA 83.68, QED 0.4
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NS(=O)(=O)c4ccccc4)nc3n2)CC1
InChIKey: YLYQCDIBBXQWFP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 586.55, ALogP 4.85, HBA 8, HBD 2, PSA 103.35, QED 0.27
Compound (SMILES): O=S(=O)(O)CS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: WSHJFYVZLUNDJR-UHFFFAOYSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 312.37, ALogP 1.97, HBA 4, HBD 1, PSA 88.51, QED 0.87