lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(N)c2nc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: LGFLRHWJJKLPCC-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against dihydrofolate reductase in Lactobacillus casei was determined (glutamate residue 2)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 439.43, ALogP 0.42, HBA 9, HBD 5, PSA 207.3, QED 0.31
Compound (SMILES): COc1ccc(N(C)Cc2ccc3nc(N)nc(N)c3n2)cc1OC
InChIKey: NZYUGDPIZKTBQD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase.
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 340.39, ALogP 1.84, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@H]1NC(=O)CCCc1cccs1
InChIKey: KVILLVKMWVCGRM-IUOOXIPFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: GTP-induced shift at rat Adenosine A1 receptor (A1AR)
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 470.6, ALogP 3.03, HBA 9, HBD 3, PSA 114.19, QED 0.46
Compound (SMILES): COc1cc(NCc2ccc3nc(N)nc(N)c3n2)cc(OC)c1OC
InChIKey: ASYMVCBDRFSMND-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 356.39, ALogP 1.83, HBA 9, HBD 3, PSA 130.43, QED 0.61
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1ccc(Cl)c(Cl)c1
InChIKey: DIJUWZJIGDFPAA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 349.23, ALogP 3.13, HBA 6, HBD 2, PSA 93.95, QED 0.75
Compound (SMILES): COc1ccc(NCc2ccc3nc(N)nc(N)c3n2)cc1OC
InChIKey: ONOFLDOKBQQVPB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 326.36, ALogP 1.82, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): COc1ccc(OC)c(N(C)Cc2ccc3nc(N)nc(N)c3n2)c1
InChIKey: MBIDRNHTYNBDML-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 340.39, ALogP 1.84, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): O=C(Cc1ccc(OCc2ccccc2)cc1)N(O)CCc1ccccc1
InChIKey: CCBFWYRWDWBCOM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of polymorphonuclear leukocyte derived human 5-lipoxygenase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 361.44, ALogP 4.27, HBA 3, HBD 1, PSA 49.77, QED 0.48
Compound (SMILES): Cn1nnnc1-c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: VQNBVFSWJQHISD-XMSQKQJNSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Human Protein kinase C delta
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 559.54, ALogP 2.44, HBA 12, HBD 5, PSA 196.99, QED 0.16
Compound (SMILES): O=C(N[C@@H]1CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: IRGJDPZJEUYSKS-DYESRHJHSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 521.48, ALogP 2.95, HBA 9, HBD 6, PSA 190.69, QED 0.2
Compound (SMILES): O=C(N[C@@H]1CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2NS(=O)(=O)C(F)(F)F)c(O)c1)c1ccc(O)cc1
InChIKey: DCDVPUXSYIJFEH-IIBYNOLFSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Human Protein kinase C delta
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 624.55, ALogP 3.51, HBA 10, HBD 6, PSA 199.56, QED 0.16
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(Cl)c(Cl)c3)ccc2n1
InChIKey: YAMIFIPZNRDIHD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 335.2, ALogP 3.11, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): COc1ccc2c(c1OC)C(=O)c1ccccc1C2=O
InChIKey: AMKRBKSZCGCEJK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 268.27, ALogP 2.48, HBA 4, HBD 0, PSA 52.6, QED 0.72
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1ccc(O)c2O
InChIKey: RGCKGOZRHPZPFP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 240.21, ALogP 1.87, HBA 4, HBD 2, PSA 74.6, QED 0.59
Compound (SMILES): O=C1c2ccccc2C(=O)c2ccccc21
InChIKey: RZVHIXYEVGDQDX-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: Inhibition of histidine-tagged rat recombinant MKP3 catalytic domain expressed in Escherichia coli BL21(DE3)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 208.22, ALogP 2.46, HBA 2, HBD 0, PSA 34.14, QED 0.57
Compound (SMILES): COc1ccc(CCCC(=O)N(C)O)cc1
InChIKey: MPHTYZOUZHIPMH-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02759
Assay: In vitro inhibition of rat platelet 12-lipoxygenase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 223.27, ALogP 1.87, HBA 3, HBD 1, PSA 49.77, QED 0.61
Compound (SMILES): O=C(CCCc1cccs1)N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO
InChIKey: SLQOCBSEBZMZGE-RWSUSOHTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: GTP-induced shift at rat Adenosine A1 receptor (A1AR)
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 486.6, ALogP 2, HBA 10, HBD 4, PSA 134.42, QED 0.36
Compound (SMILES): CC(C(=O)N(O)CCc1ccccc1)c1cccc(OCc2ccccc2)c1
InChIKey: CNTDUNKOIYGMAY-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02759
Assay: In vitro inhibition of rat platelet 12-lipoxygenase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.47, ALogP 4.83, HBA 3, HBD 1, PSA 49.77, QED 0.45
Compound (SMILES): CN(O)C(=O)Cc1ccc(OCc2cccc(Cl)c2)cc1
InChIKey: JCXGUOPPEAUVFZ-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02759
Assay: In vitro inhibition of rat platelet 12-lipoxygenase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 305.76, ALogP 3.31, HBA 3, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): O=C(N[C@@H]1CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2NC(=O)C(F)(F)F)c(O)c1)c1ccc(O)cc1
InChIKey: ILEACBRDEQKZPX-IIBYNOLFSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Human Protein kinase C delta
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 588.49, ALogP 3.75, HBA 9, HBD 6, PSA 182.49, QED 0.18
Compound (SMILES): Nc1nc(N)c2nc(CNc3c(Cl)cccc3Cl)ccc2n1
InChIKey: ZTWMSAMXGJCMLW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 335.2, ALogP 3.11, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): CCN(CC)CCCNc1nccc2c(C)c3c(c(C)c12)c1cc(O)ccc1n3C
InChIKey: WSMYEMDZCLVLJH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibitory activity against Fibroblast growth factor receptor 3
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 404.56, ALogP 5.35, HBA 5, HBD 2, PSA 53.32, QED 0.41
Compound (SMILES): C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@H]1NC(=O)C1CCCC[C@H]1C(=O)c1cccs1
InChIKey: KTJGALBVNCTAAQ-IMMHMDRLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: GTP-induced shift at rat Adenosine A1 receptor (A1AR)
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 538.67, ALogP 3.69, HBA 10, HBD 3, PSA 131.26, QED 0.39
Compound (SMILES): CCOC(=O)CCCN(O)C(=O)CCCc1ccccc1
InChIKey: BTQJWNYKTAAGQX-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02759
Assay: In vitro inhibition of rat platelet 12-lipoxygenase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 293.36, ALogP 2.57, HBA 4, HBD 1, PSA 66.84, QED 0.43
Compound (SMILES): CC(c1ccccc1)N(O)C(=O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: KIVFPBKYCHSFMG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of polymorphonuclear leukocyte derived human 5-lipoxygenase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 361.44, ALogP 4.79, HBA 3, HBD 1, PSA 49.77, QED 0.49
Compound (SMILES): CCn1c(=O)n([C@H]2CCN3[C@H](CCC[C@H]3c3ccccc3)C2)c2ccccc21
InChIKey: RTCXPSZQJKHURF-HKBOAZHASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for human opioid receptor kappa 1 using [3H]- U-69,593 as radioligand transfected into CHO cells
Measurement: Ki = 987 nM (pChEMBL 6.010000228881836)
Descriptors: MW 375.52, ALogP 4.75, HBA 4, HBD 0, PSA 30.17, QED 0.66
Compound (SMILES): C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@H]1NC(=O)C1(c2ccccc2)CCCC1
InChIKey: KXYIEHRCZNUBSU-ZGCBHORLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: GTP-induced shift at rat Adenosine A1 receptor (A1AR)
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 490.61, ALogP 3.46, HBA 8, HBD 3, PSA 114.19, QED 0.48
Compound (SMILES): CCCOc1c(OC)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CCO
InChIKey: WXIDMVGKJBAEFP-OALUTQOASA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Compound was tested for it''s ability to inhibit [3H]C18-PAF binding to human platelet
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 510.61, ALogP 3.87, HBA 9, HBD 1, PSA 109.75, QED 0.45
Compound (SMILES): O=[N+]([O-])c1ccc2cn[nH]c2c1
InChIKey: ORZRMRUXSPNQQL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): COc1cccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c1
InChIKey: NQCRLEIXYKDVLE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counting
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 332.36, ALogP 2.75, HBA 4, HBD 1, PSA 60.33, QED 0.75
Compound (SMILES): Oc1nc2ccccc2n1[C@H]1CCN2[C@H](CCC[C@H]2C2CCCCC2)C1
InChIKey: YREGMDIGXZOSIF-HBFSDRIKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for human opioid receptor kappa 1 using [3H]- U-69,593 as radioligand transfected into CHO cells
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 353.51, ALogP 4.88, HBA 4, HBD 1, PSA 41.29, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(F)c(F)cc2-c2ccc(F)c(Cl)c2)cc1
InChIKey: FPZPYMHOAMRFET-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.82, ALogP 5.49, HBA 2, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): O=C(CN1Cc2c(Cl)cccc2NC1=O)NO
InChIKey: OMZKWXAFDODBPH-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition against endothelin-converting enzyme.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.66, ALogP 1.19, HBA 3, HBD 3, PSA 81.67, QED 0.55
Compound (SMILES): COc1ccccc1N(C)Cc1ccc2nc(N)nc(N)c2n1
InChIKey: VLMGXHQHHQMEPY-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 310.36, ALogP 1.83, HBA 7, HBD 2, PSA 103.18, QED 0.76
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(N)c2n1)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: ZPVABTSOZGBWAC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 400.36, ALogP 2.57, HBA 7, HBD 2, PSA 111.02, QED 0.5
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)N(O)Cc2ccccc2)cc1
InChIKey: KFUBYWSSFRHYLT-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02759
Assay: In vitro inhibition of rat platelet 12-lipoxygenase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.43, ALogP 4.41, HBA 2, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): O=C(COc1ccccc1)N(O)CCc1ccccc1
InChIKey: KDFRARVIULRLLO-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02759
Assay: In vitro inhibition of rat platelet 12-lipoxygenase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 271.32, ALogP 2.53, HBA 3, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): O=C(CCc1ccccc1)N(O)CCCc1ccccc1
InChIKey: ZTZZZGWUAYORTE-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02759
Assay: In vitro inhibition of rat platelet 12-lipoxygenase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 283.37, ALogP 3.47, HBA 2, HBD 1, PSA 40.54, QED 0.62
Compound (SMILES): CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)[O-])n2Cc1ccc(Cl)cc1.[Na+]
InChIKey: CBNCIYNCWVGEKJ-UHFFFAOYSA-M
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 472.09, ALogP 8.01, HBA 3, HBD 1, PSA 42.23, QED 0.35
Compound (SMILES): c1ccc2c(c1)[nH]c1c2ncc2[nH]c3ccccc3c21
InChIKey: UFTKNTUWDMJOIX-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Binding affinity to human recombinant GABAA alpha3 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 257.3, ALogP 4.35, HBA 1, HBD 2, PSA 44.47, QED 0.43
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
InChIKey: COKMIXFXJJXBQG-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.61, ALogP 2.95, HBA 5, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): O=C(CCOc1ccccc1)N(O)CCc1ccccc1
InChIKey: FSJLIVQSUPXSRP-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02759
Assay: In vitro inhibition of rat platelet 12-lipoxygenase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 285.34, ALogP 2.92, HBA 3, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): O=C(CCCCc1ccccc1)N(O)Cc1ccccc1
InChIKey: MXZUASJHVOWCLX-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02759
Assay: In vitro inhibition of rat platelet 12-lipoxygenase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 283.37, ALogP 3.82, HBA 2, HBD 1, PSA 40.54, QED 0.48
Compound (SMILES): CN(O)C(=O)CCCCc1ccccc1
InChIKey: DFNLJBNQQOOMDL-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02759
Assay: In vitro inhibition of rat platelet 12-lipoxygenase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 207.27, ALogP 2.25, HBA 2, HBD 1, PSA 40.54, QED 0.46
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)C12
InChIKey: PBHFNBQPZCRWQP-IJHRGXPZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 337.42, ALogP 3.67, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): Cn1cc(C(=O)C(=O)N[C@H]2CN3CCC2CC3)c2ccccc21
InChIKey: ZNAPADWWBWFMCQ-HNNXBMFYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 311.38, ALogP 1.57, HBA 4, HBD 1, PSA 54.34, QED 0.69
Compound (SMILES): COc1ccc2c(c(CCNC(C)=O)cn2C)c1[N+](=O)[O-]
InChIKey: USKJEFUUVUZOGP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1A expressed in HEK293 cells
Measurement: Ki = 8560 nM (pChEMBL 5.070000171661377)
Descriptors: MW 291.31, ALogP 1.77, HBA 5, HBD 1, PSA 86.4, QED 0.67
Compound (SMILES): CC(=O)Nc1cc(C(C)C)c(O)c(C(C)C)c1
InChIKey: PHSJJLICQTWSOW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 235.33, ALogP 3.6, HBA 2, HBD 2, PSA 49.33, QED 0.79
Compound (SMILES): CS/C(=N/O)NCCC[C@H](N)C(=O)O
InChIKey: SXKBLSLCMSGNBC-YFKPBYRVSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibitory concentration against mouse inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 221.28, ALogP -0.12, HBA 5, HBD 4, PSA 107.94, QED 0.17
Compound (SMILES): COc1ccc(CCCC(=O)N(O)CCc2ccccc2)cc1
InChIKey: KQWFHBABTNKSHN-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02759
Assay: In vitro inhibition of rat platelet 12-lipoxygenase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 313.4, ALogP 3.48, HBA 3, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): COc1ccc2c(c(CCNC(C)=O)c(I)n2C)c1[N+](=O)[O-]
InChIKey: UQHYISIQVCWLMH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1B expressed in HEK293 cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 417.2, ALogP 2.38, HBA 5, HBD 1, PSA 86.4, QED 0.46
Compound (SMILES): COc1cc2c(CCNC(C)=O)c(I)[nH]c2cc1[N+](=O)[O-]
InChIKey: XDXQGYQOFIFBMS-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1B expressed in HEK293 cells
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 403.18, ALogP 2.37, HBA 4, HBD 2, PSA 97.26, QED 0.46
Compound (SMILES): COc1cc([N+](=O)[O-])c2[nH]cc(CCNC(C)=O)c2c1
InChIKey: ASWXVGFQQDLSDJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1B expressed in HEK293 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 277.28, ALogP 1.76, HBA 4, HBD 2, PSA 97.26, QED 0.64
Compound (SMILES): CN(O)C(=O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: MYMPWMRYZURXNI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of polymorphonuclear leukocyte derived human 5-lipoxygenase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 271.32, ALogP 2.66, HBA 3, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): CCCN(O)C(=O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: UVQVCBMBHFKYJA-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02759
Assay: In vitro inhibition of rat platelet 12-lipoxygenase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 299.37, ALogP 3.44, HBA 3, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)C[C@H]1O
InChIKey: VBGZTYNASPQLSI-IJLUTSLNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: GTP-induced shift at rat Adenosine A1 receptor (A1AR)
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 319.37, ALogP 0.82, HBA 8, HBD 3, PSA 105.32, QED 0.77
Compound (SMILES): CC[C@](C)(N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YLFGKFNAVPVWDW-AJEFLBOZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human kidney renin, radioimmunoassay using a synthetic tetradecapeptide renin substrate at 10e-9 M concentration
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1052.29
Compound (SMILES): COc1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIKey: UYSSZELVCHSCIX-QQUXTKCMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human kidney renin, radioimmunoassay using the natural substrate partially pure angiotensinogen at 10e-9 M concentration
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 791.99, ALogP 3.71, HBA 9, HBD 7, PSA 212.87, QED 0.08
Compound (SMILES): COc1ccc(NCc2ccc3nc(N)nc(N)c3n2)cc1
InChIKey: FFOCJHIGLIUZJX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 296.33, ALogP 1.81, HBA 7, HBD 3, PSA 111.97, QED 0.67
Compound (SMILES): COc1cccc(NCc2ccc3nc(N)nc(N)c3n2)c1
InChIKey: VUDSXUWVNZOREL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 296.33, ALogP 1.81, HBA 7, HBD 3, PSA 111.97, QED 0.67
Compound (SMILES): C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@H]1O
InChIKey: RGIGEXFJZVCYJT-ZBTLEPIDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: GTP-induced shift at rat Adenosine A1 receptor (A1AR)
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 319.37, ALogP 0.82, HBA 8, HBD 3, PSA 105.32, QED 0.77
Compound (SMILES): C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@H]1NC(=O)C1(c2ccccc2)CCCCC1
InChIKey: MQWXJCHAYKJZGS-VKPVBHCKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: GTP-induced shift at rat Adenosine A1 receptor (A1AR)
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 504.64, ALogP 3.85, HBA 8, HBD 3, PSA 114.19, QED 0.47
Compound (SMILES): c1ccc2c(c1)CCCC2CCn1ccnc1
InChIKey: IWHDGKMFQQWLPU-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of Cytochrome P450 17 enzyme of rat testicular microsomes
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 226.32, ALogP 3.39, HBA 2, HBD 0, PSA 17.82, QED 0.78
Compound (SMILES): O=C1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIKey: QBPFLULOKWLNNW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 240.21, ALogP 1.87, HBA 4, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1ccccc1Cl
InChIKey: GZLIYLWITBUHLE-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 314.78, ALogP 2.48, HBA 6, HBD 2, PSA 93.95, QED 0.77
Compound (SMILES): O=C(Cc1ccc(OCc2ccccc2)cc1)N(O)CCCc1ccccc1
InChIKey: UTDJJMSBKPJRDE-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02759
Assay: In vitro inhibition of rat platelet 12-lipoxygenase
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 375.47, ALogP 4.66, HBA 3, HBD 1, PSA 49.77, QED 0.44
Compound (SMILES): COc1ccc(CC(=O)N(O)CCc2ccccc2)cc1
InChIKey: OCYOUELRMDYLBX-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02759
Assay: In vitro inhibition of rat platelet 12-lipoxygenase
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 285.34, ALogP 2.7, HBA 3, HBD 1, PSA 49.77, QED 0.66
Compound (SMILES): Cc1ccc(Nc2cc(O)nc(O)n2)cc1C
InChIKey: DXOQUXIEIBVQHC-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition against Bacillus subtilis DNA topoisomerase III (wild type)
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 231.25, ALogP 2.25, HBA 5, HBD 3, PSA 78.27, QED 0.74
Compound (SMILES): C(\Cn1ccnc1)=C1/CCCc2occc21
InChIKey: AHZCDINNUVENGR-WCIBSUBMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to estrone by liquid scintillation counting in presence of NADPH
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 214.27, ALogP 2.9, HBA 3, HBD 0, PSA 30.96, QED 0.77
Compound (SMILES): Oc1cc(Nc2ccc(Br)cc2)nc(O)n1
InChIKey: KVJLEUZMCGNFGQ-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: In vitro inhibition of Bacillus subtilis DNA Polymerase III/azp-12(mutant).
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.1, ALogP 2.39, HBA 5, HBD 3, PSA 78.27, QED 0.79
Compound (SMILES): O=C(CN1Cc2c(Cl)cccc2NS1(=O)=O)NO
InChIKey: MNAUWMOCDLCGGF-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition against endothelin-converting enzyme.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.72, ALogP 0.32, HBA 4, HBD 3, PSA 98.74, QED 0.54
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(N)c2n1)c1ccc(C(C)=O)cc1
InChIKey: SSWYRLKEHKZJPV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 346.39, ALogP 2.03, HBA 7, HBD 2, PSA 111.02, QED 0.54
Compound (SMILES): O=C(N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO)c1ccc(F)c(Cl)c1
InChIKey: RTAQFGKNOBTYEX-UNMKOGDSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: GTP-induced shift at rat Adenosine A1 receptor (A1AR)
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 490.92, ALogP 2.02, HBA 9, HBD 4, PSA 134.42, QED 0.41
Compound (SMILES): Oc1cc(Nc2ccc3c(c2)CCC3)nc(O)n1
InChIKey: CVUMGFDAIXWWCV-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition constant against Bacillus subtilis azp-12 DNA topoisomerase III (mutant enzyme).
Measurement: Ki = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 243.27, ALogP 2.12, HBA 5, HBD 3, PSA 78.27, QED 0.75
Compound (SMILES): Oc1cc(Nc2cccc(Cl)c2)nc(O)n1
InChIKey: VQANRUQCNDDHCV-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition constant against Bacillus subtilis azp-12 DNA topoisomerase III (mutant enzyme).
Measurement: Ki = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 237.65, ALogP 2.28, HBA 5, HBD 3, PSA 78.27, QED 0.75
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: ZFUKPZOQUMPCIJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 376.34, ALogP 2.57, HBA 7, HBD 2, PSA 111.02, QED 0.67
Compound (SMILES): CC(=O)c1ccc(N(C)Cc2ccc3nc(N)nc(N)c3n2)cc1
InChIKey: GATWXZCVAPEINN-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 322.37, ALogP 2.03, HBA 7, HBD 2, PSA 111.02, QED 0.71
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: IQFYYKKMVGJFEH-XLPZGREQSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Binding affinity towards HSV-1 thymidine kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 242.23, ALogP -1.51, HBA 6, HBD 3, PSA 104.55, QED 0.58
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F
InChIKey: ODKNJVUHOIMIIZ-RRKCRQDMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition of tritium release from [5-3H]deoxyuridine after preincubation for 24 hrs by liquid scintillation counting
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 246.19, ALogP -1.68, HBA 6, HBD 3, PSA 104.55, QED 0.58
Compound (SMILES): CCc1cc(Nc2cc(O)nc(O)n2)ccc1C
InChIKey: GNENZJCWXXDRKE-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory constant against DNA polymerases IIIC produced by Bacillus subtilis; (a)
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 245.28, ALogP 2.5, HBA 5, HBD 3, PSA 78.27, QED 0.77
Compound (SMILES): c1cc2ccc(Cn3ccnc3)cc2cn1
InChIKey: SIZZGSWTNCSETD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 209.25, ALogP 2.48, HBA 3, HBD 0, PSA 30.71, QED 0.65
Compound (SMILES): CCc1cccc(Nc2cc(O)nc(O)n2)c1
InChIKey: RFKOQVWQIOZRDE-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: In vitro inhibition of Bacillus subtilis DNA Polymerase III/azp-12(mutant).
Measurement: Ki = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 231.25, ALogP 2.19, HBA 5, HBD 3, PSA 78.27, QED 0.75
Compound (SMILES): NC(=O)NC(=O)Cc1ccccc1
InChIKey: XPFRXWCVYUEORT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 178.19, ALogP 0.42, HBA 2, HBD 2, PSA 72.19, QED 0.69
Compound (SMILES): CCc1ccc(Nc2cc(O)nc(O)n2)cc1
InChIKey: QDFVIAQLFRVLQD-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: In vitro inhibition of Bacillus subtilis DNA Polymerase III/azp-12(mutant).
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 231.25, ALogP 2.19, HBA 5, HBD 3, PSA 78.27, QED 0.75
Compound (SMILES): Cc1cccc(Nc2cc(O)nc(O)n2)c1
InChIKey: STFBFOVWNBTISN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 217.23, ALogP 1.94, HBA 5, HBD 3, PSA 78.27, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c([nH]c4ccccc43)c2=O)CC1
InChIKey: AQASGOHUMGAWJJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity for Alpha-1 adrenergic receptor measured by displacing [3H]prazosin from rat cortical membranes
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 419.49, ALogP 2, HBA 6, HBD 2, PSA 86.36, QED 0.52
Compound (SMILES): CC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3n2)cc1
InChIKey: OSWHAJUIPNBZGO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 308.35, ALogP 2, HBA 7, HBD 3, PSA 119.81, QED 0.63
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1ccc2ccccc2c1
InChIKey: XVMYUHGKEGJVTF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 330.4, ALogP 2.98, HBA 6, HBD 2, PSA 93.95, QED 0.6
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc4ccccc4c3)ccc2n1
InChIKey: QZFNYULCWRTRSJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 316.37, ALogP 2.95, HBA 6, HBD 3, PSA 102.74, QED 0.54
Compound (SMILES): O=S(=O)(c1ccccc1)c1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIKey: PLIHJANRRMFJCC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse J774.A1 cells assessed as reduction in LPS-induced IL-1beta release
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 366.38, ALogP 0.97, HBA 7, HBD 0, PSA 121.25, QED 0.63
Compound (SMILES): Oc1cc(Nc2cccc(I)c2)nc(O)n1
InChIKey: NUGFPABWAOETRO-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: In vitro inhibition of Bacillus subtilis DNA Polymerase III/azp-12(mutant).
Measurement: Ki = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 329.1, ALogP 2.24, HBA 5, HBD 3, PSA 78.27, QED 0.74
Compound (SMILES): Cc1cc(Nc2cc(O)nc(O)n2)ccc1Br
InChIKey: WVTSCLAJVZVRSW-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: In vitro inhibition of Bacillus subtilis DNA Polymerase III/azp-12(mutant).
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 296.12, ALogP 2.7, HBA 5, HBD 3, PSA 78.27, QED 0.79
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)c(I)n2C
InChIKey: SSMGLPFXFMFFBY-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1B expressed in HEK293 cells
Measurement: Ki = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 372.21, ALogP 2.47, HBA 3, HBD 1, PSA 43.26, QED 0.84
Compound (SMILES): COc1ccc(N2CCN(CCn3c(=O)[nH]c4c([nH]c5ccccc54)c3=O)CC2)cc1
InChIKey: KMEOJAOSGFIULV-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards Beta-2 adrenergic receptor in human peripheral mononuclear leukocyte membranes using [125I]pindolol
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 419.49, ALogP 2, HBA 6, HBD 2, PSA 86.36, QED 0.52
Compound (SMILES): O=C(CCCc1ccccc1)N(O)CCc1ccccc1
InChIKey: SFUOMWLKDAEHOO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of polymorphonuclear leukocyte derived human 5-lipoxygenase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 283.37, ALogP 3.47, HBA 2, HBD 1, PSA 40.54, QED 0.62
Compound (SMILES): CN(O)C(=O)Cc1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: DDUDJLAELMWWHY-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02759
Assay: In vitro inhibition of rat platelet 12-lipoxygenase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 322.36, ALogP 3.2, HBA 4, HBD 1, PSA 62.66, QED 0.58
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1cccc2ccccc12
InChIKey: YKSUMKODGROPHK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 330.39, ALogP 2.98, HBA 6, HBD 2, PSA 93.95, QED 0.6
Compound (SMILES): Nc1nc(N)c2nc(CSc3ccc4ccccc4c3)ccc2n1
InChIKey: KZQPPNIWGDASNT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 333.42, ALogP 3.63, HBA 6, HBD 2, PSA 90.71, QED 0.56
Compound (SMILES): Nc1nc(N)c2nc(CSc3cccc4ccccc34)ccc2n1
InChIKey: KUKKYMVHCDIMNT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 333.42, ALogP 3.63, HBA 6, HBD 2, PSA 90.71, QED 0.56
Compound (SMILES): Cc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: YGOZTDLAUVOPMF-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat 5HT1A receptor
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 265.36, ALogP 3.45, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Ic1cncc(O[C@H]2CCN2)c1
InChIKey: KSOZTGQWGPTPSV-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta4 expressed in HEK293 cells using [3H]EB as radioligand
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 276.08, ALogP 1.38, HBA 3, HBD 1, PSA 34.15, QED 0.83
Compound (SMILES): Cn1cc(C(=O)C(=O)N[C@@H]2CN3CCC2CC3)c2ccccc21
InChIKey: ZNAPADWWBWFMCQ-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-Hydroxytryptamine 2A receptor
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.38, ALogP 1.57, HBA 4, HBD 1, PSA 54.34, QED 0.69
Compound (SMILES): O=c1[nH]c2c([nH]c3ccccc32)c(=O)n1CCN1CCN(c2ccccc2)CC1
InChIKey: ZEKVIIOJEYSVAB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards Beta-2 adrenergic receptor in human peripheral mononuclear leukocyte membranes using [125I]pindolol
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 389.46, ALogP 1.99, HBA 5, HBD 2, PSA 77.13, QED 0.56
Compound (SMILES): O=C(CCCc1ccccc1)N(O)Cc1ccccc1
InChIKey: DVJSQECECAURST-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02759
Assay: In vitro inhibition of rat platelet 12-lipoxygenase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 269.34, ALogP 3.43, HBA 2, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CN(O)C(=O)Cc1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: HIMOIVVELGFEPX-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02759
Assay: In vitro inhibition of rat platelet 12-lipoxygenase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 322.36, ALogP 3.2, HBA 4, HBD 1, PSA 62.66, QED 0.58
Compound (SMILES): O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21
InChIKey: APAJFZPFBHMFQR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of binding of 17 beta-estradiol to human Estrogen receptor alpha
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 240.21, ALogP 1.87, HBA 4, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): O=C(N[C@@H]1CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2-c2nn[nH]n2)c(O)c1)c1ccc(O)cc1
InChIKey: DKHPQQRGPHOKBV-DYESRHJHSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Human Protein kinase C delta
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 545.51, ALogP 2.43, HBA 11, HBD 6, PSA 207.85, QED 0.15
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1c(Cl)cc(Cl)cc1Cl
InChIKey: RQTLSQCDNIJYOU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 383.67, ALogP 3.79, HBA 6, HBD 2, PSA 93.95, QED 0.71
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: HXGGOWUTOKFJEM-NSTWBPGMSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]arginine vasopressin binding to AVP-V2 site in rat kidney medulla.
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 712.89, ALogP 2.3, HBA 6, HBD 2, PSA 139.44, QED 0.47
Compound (SMILES): Nc1nc(N)c2nc(CNc3c(Cl)cc(Cl)cc3Cl)ccc2n1
InChIKey: JZYLVYPKMNKCGP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 369.64, ALogP 3.76, HBA 6, HBD 3, PSA 102.74, QED 0.65
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1cc(Cl)c(Cl)c(Cl)c1
InChIKey: FVRDUZOKYWZFLL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 383.67, ALogP 3.79, HBA 6, HBD 2, PSA 93.95, QED 0.67
Compound (SMILES): CCCCCCC(=O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O
InChIKey: ZZIKIHCNFWXKDY-GNTQXERDSA-N
Target: Serine palmitoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15269
Assay: Inhibition of SPT1 in human MCF7 cells assessed as suppression of 14C-serine incorporation into ceramide incubated for 2 hrs in presence of 4-HPR
Measurement: EC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 401.54, ALogP 2.31, HBA 6, HBD 5, PSA 141.08, QED 0.18
Compound (SMILES): C[N+](C)(C)CCO
InChIKey: OEYIOHPDSNJKLS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 104.17, ALogP -0.32, HBA 1, HBD 1, PSA 20.23, QED 0.48
Compound (SMILES): COc1cc2c(CCNC(C)=O)c(I)n(C)c2cc1[N+](=O)[O-]
InChIKey: LJHSESASYKZFCE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1B expressed in HEK293 cells
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 417.2, ALogP 2.38, HBA 5, HBD 1, PSA 86.4, QED 0.46
Compound (SMILES): Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccc5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: IKOMOLGHHLGWPZ-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 514.63, ALogP 5.54, HBA 5, HBD 1, PSA 59.27, QED 0.31
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NFNRQMKMRMLZTP-KIKGKDENSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human kidney renin, radioimmunoassay using the natural substrate partially pure angiotensinogen at 10e-9 M concentration
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 819.02, ALogP 2.6, HBA 9, HBD 8, PSA 246.73, QED 0.07
Compound (SMILES): CN1CCC(n2cc(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc32)CC1
InChIKey: JQGRMZUVGWRDIV-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 438.53, ALogP 3.97, HBA 5, HBD 1, PSA 59.27, QED 0.49
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccc(Cl)cc1
InChIKey: PNZRYJNQFXMDNY-DMCQDZEQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human kidney renin, radioimmunoassay using the natural substrate partially pure angiotensinogen at 10e-9 M concentration
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 796.41, ALogP 4.36, HBA 8, HBD 7, PSA 203.64, QED 0.09