lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1F)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FTBNARJZCWDIER-IAUMGMEGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 564.76, ALogP 4.82, HBA 5, HBD 4, PSA 129.72, QED 0.39
Compound (SMILES): CC(CCC(=O)O)C1CC[C@H]2[C@@H]3C(OC(=O)/C=C/c4ccc(O)c(O)c4)CC4CC(OC(=O)/C=C/c5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC(OC(=O)/C=C/c3ccc(O)c(O)c3)[C@]12C
InChIKey: IVYNKQOIDZJJMP-FFSHHJQWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 895.01, ALogP 8.48, HBA 13, HBD 7, PSA 237.58, QED 0.04
Compound (SMILES): CC(CCC(=O)NC(CCC(=O)Nc1ccc(NC(=O)OC(C)(C)C)cc1)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
InChIKey: ZUGUPKBOHCFYIT-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting
Measurement: Ki = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 711.94, ALogP 6.73, HBA 7, HBD 6, PSA 174.29, QED 0.15
Compound (SMILES): CC(CCC(=O)NC(CCC(=O)Nc1cccc(C(=O)O)c1)C(=O)OOCc1ccccc1)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
InChIKey: UVECCUOFVSIRQV-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting
Measurement: Ki = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 746.94, ALogP 6.67, HBA 8, HBD 5, PSA 171.49, QED 0.1
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CCC(NC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C)C(=O)O
InChIKey: BDMOWEOVVCSLOV-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 668.87, ALogP 5.56, HBA 7, HBD 5, PSA 162.26, QED 0.18
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCC(NC(=O)CCC(C)C2CCC3C4C(O)CC5CC(O)CCC5(C)C4CCC23C)C(=O)O)cc1
InChIKey: GXHGBCQYCGPGDC-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting
Measurement: Ki = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 668.87, ALogP 5.56, HBA 7, HBD 5, PSA 162.26, QED 0.18
Compound (SMILES): CC(CCC(=O)NC(CCC(=O)Nc1cccc(NC(=O)OC(C)(C)C)c1)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
InChIKey: VBXNSOKXYNYHDV-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting
Measurement: Ki = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 711.94, ALogP 6.73, HBA 7, HBD 6, PSA 174.29, QED 0.15
Compound (SMILES): CC(CCC(=O)NC(CCC(=O)Nc1ccccc1)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
InChIKey: YVZZWDGPBJHUST-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting
Measurement: Ki = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 596.81, ALogP 5.38, HBA 5, HBD 5, PSA 135.96, QED 0.25
Compound (SMILES): C[C@H](CCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XTAHWZGDBTVOMU-ULQOMZCQSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 442.66, ALogP 4.28, HBA 4, HBD 3, PSA 94.83, QED 0.55
Compound (SMILES): C[C@@H]1OC(=O)C2=C1NC1=C([C@H]2c2ccc(F)c(Br)c2)S(=O)(=O)CC1
InChIKey: WFRDHMRQQHNJFI-MADCSZMMSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 414.25, ALogP 2.5, HBA 5, HBD 1, PSA 72.47, QED 0.72
Compound (SMILES): C[C@H]1OC(=O)C2=C1NC1=C([C@H]2c2ccc(F)c(Br)c2)S(=O)(=O)CC1
InChIKey: WFRDHMRQQHNJFI-KRTXAFLBSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 414.25, ALogP 2.5, HBA 5, HBD 1, PSA 72.47, QED 0.72
Compound (SMILES): C[C@H]1OC(=O)C2=C1NC1=C([C@H]2c2ccc(F)c(Br)c2)S(=O)(=O)CCC1
InChIKey: GBZMTTRIANSFSP-OQPBUACISA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 428.28, ALogP 2.89, HBA 5, HBD 1, PSA 72.47, QED 0.7
Compound (SMILES): C[C@@H]1OC(=O)C2=C1NC1=C([C@H]2c2ccc(F)c(Br)c2)S(=O)(=O)CCC1
InChIKey: GBZMTTRIANSFSP-SDBXPKJASA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 428.28, ALogP 2.89, HBA 5, HBD 1, PSA 72.47, QED 0.7
Compound (SMILES): O=C1CCCC2=C1[C@H](c1ccc(F)c(Br)c1)C1=C(CCS1(=O)=O)N2
InChIKey: LHVKVMMIMWOYFR-HNNXBMFYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 412.28, ALogP 3.31, HBA 4, HBD 1, PSA 63.24, QED 0.77
Compound (SMILES): O=[N+]([O-])C=C1NCCCS1
InChIKey: LZTIMERBDGGAJD-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit beta-like 2 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P25162
Assay: Displacement of [3H]IMI from nicotinic acetylcholine receptor in Drosophila melanogaster head membrane after 90 min by filter binding assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 160.2, ALogP 0.79, HBA 4, HBD 1, PSA 55.17, QED 0.45
Compound (SMILES): C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1C[C@H](O)C(C)(C)[C@H](CC(=O)OC)[C@]12C
InChIKey: QFRUZVNPYYYLAN-MHNZRQJESA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: Ki = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 472.58, ALogP 4.35, HBA 7, HBD 1, PSA 95.2, QED 0.52
Compound (SMILES): CC1(C)[C@@H](O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]3(C)C(=O)C[C@@H]12
InChIKey: APNJDIVXMGGHDX-PESSHVGISA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 440.54, ALogP 3.99, HBA 6, HBD 1, PSA 89.27, QED 0.4
Compound (SMILES): C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](O[C@H]4[C@@H](OC(=O)[C@]56CCC(C)(C)C[C@@H]5C5=CC[C@@H]7[C@@]8(C)CC[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)C(C)(C)[C@@H]8CC[C@@]7(C)[C@]5(C)C[C@H]6O)OC[C@@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: IBEZGTWSSFFKNB-JZEXCKIOSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: IC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1191.37
Compound (SMILES): C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1C[C@H](OC(C)=O)C(C)(C)[C@H](CC(=O)OC)[C@]12C
InChIKey: UWOANMOYULTSJG-XBGRQLTRSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: IC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 514.62, ALogP 4.92, HBA 8, HBD 0, PSA 101.27, QED 0.32
Compound (SMILES): CC1(C)C(=O)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@]1(C)C3=CC(=O)O[C@H](c4ccoc4)[C@@]3(C)CC[C@@H]21
InChIKey: BQDRKSSNLHIYIM-FGYUCKKHSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: IC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 426.55, ALogP 5, HBA 5, HBD 1, PSA 76.74, QED 0.64
Compound (SMILES): CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@@]21C
InChIKey: QDBAUJQKYJXHPB-SQIPALKSSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 468.59, ALogP 5.57, HBA 6, HBD 0, PSA 82.81, QED 0.53
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)[C@@H]2C[C@@H](OC(C)=O)[C@]3(C)[C@H]([C@H](OC(C)=O)C[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@@]534)[C@@]12C
InChIKey: RPPVTVIFAKGTDU-SZEXXHSXSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 644.71, ALogP 4.23, HBA 12, HBD 0, PSA 157.17, QED 0.26
Compound (SMILES): CC(=O)O[C@@H]1CC[C@]2(C)[C@H](C[C@@H](OC(C)=O)[C@]3(C)C4=CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@@H]23)C1(C)C
InChIKey: HNFPPWVGLWDXQQ-ADHIUIKRSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 512.64, ALogP 5.94, HBA 7, HBD 0, PSA 92.04, QED 0.37
Compound (SMILES): CC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]3(C)C=C[C@@H]12
InChIKey: ZXHLDNILIVGKPC-WOERNGHISA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774 macrophages assessed as reduction in Bacillus anthracis lethal toxin induced cell death
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 422.52, ALogP 4.8, HBA 5, HBD 0, PSA 69.04, QED 0.37
Compound (SMILES): CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@@]21C
InChIKey: FJIIOEQLAAKWEL-VSELDIKBSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 470.61, ALogP 5.37, HBA 6, HBD 1, PSA 85.97, QED 0.59
Compound (SMILES): CC1(C)C(=O)[C@@H]2O[C@@H]2[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]3(C)[C@H](O)C[C@@H]12
InChIKey: UIUKQADPLSFRBN-XSYLZSBGSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: IC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 456.54, ALogP 3.2, HBA 7, HBD 1, PSA 101.8, QED 0.51
Compound (SMILES): CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@H](O)C=C[C@@]2(C)[C@@H]2CC[C@@]3(C)C(=CC(=O)O[C@@H]3c3ccoc3)[C@@]12C
InChIKey: YIEIZLQDUWWSED-CRHINSDJSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: IC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 468.59, ALogP 5.14, HBA 6, HBD 1, PSA 85.97, QED 0.48
Compound (SMILES): CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@@]2(C)[C@@H]2CC[C@@]3(C)C(=CC(=O)O[C@@H]3c3ccoc3)[C@@]12C
InChIKey: VOUDTVRGPAGHGA-SPCDHBOGSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: IC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 466.57, ALogP 5.35, HBA 6, HBD 0, PSA 82.81, QED 0.55
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)[C@@H]2C[C@@H](O)[C@@]3(C)[C@H](CC[C@]4(C)[C@@H](c5ccoc5)OC(=O)[C@H]5O[C@@]534)[C@@]12C
InChIKey: MRMHZWKIOFZZID-VRULEFBYSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: IC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 544.64, ALogP 4.12, HBA 9, HBD 1, PSA 124.8, QED 0.34
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]23C(=O)O[C@]45CC[C@H](C6=CC(=O)OC6)[C@@]4(C)CC[C@H]2[C@H]5CC[C@]3(O)C1
InChIKey: RPIVIODUUUOQDD-BWGLVEIYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 444.52, ALogP 2.83, HBA 7, HBD 1, PSA 99.13, QED 0.52
Compound (SMILES): Oc1ccccc1CN1CCCCC1
InChIKey: FTKQHXNOTYHHLE-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO chlorination activity (unknown origin) assessed as taurine chloramine formation after 5 mins in presence of H2O2/Cl- by HTS method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 191.27, ALogP 2.38, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): C[C@H](NC(=O)[C@H]1CCCCN1CCOc1ccccc1)c1ccc(C(=O)O)cc1
InChIKey: ADSVKUMNMQPBKC-LAUBAEHRSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: In Vitro Binding Assay: hEP1 and hEP4 membranes are prepared from recombinant HEK293 cells stably expressing the human EP1 (Genbank accession number AY275470) or EP4 (Genbank accession number AY429109) receptors. hEP2 and hEP3 membranes are prepared from HEK293 cells transiently transfected with EP2 (Genbank accession number AY275471) or EP3 (isoform VI: Genbank accession number AY429108) receptor plasmids. Frozen cell pellets are homogenized in homogenization buffer using a Teflon/glass homogenizer. Membrane protein is aliquoted and quick frozen on dry ice prior to storage at -80 C. Homogenization buffer contained 10 mM Tris-HCl, pH 7.4, 250 mM sucrose, 1 mM EDTA, 0.3 mM indomethacin and plus Complete, with EDTA, obtained from Roche Molecular Biochemicals (Catalog Number 1 697 498).Kd values for [3H]-PGE2 binding to each receptor are determined by saturation binding studies or homologous competition. Compounds are tested in a 96-well format using a three-fold dilution series.
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 396.49, ALogP 3.5, HBA 4, HBD 2, PSA 78.87, QED 0.71
Compound (SMILES): Nc1ccc2ccc(CCNCCc3ccc(Cl)cc3)cc2n1
InChIKey: KCSIFECOTPMGLB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition Assay: To test for enzyme inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM, with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM tetrahydrobiopterin, and human oxyhemoglobin (3 μM). For iNOS, CaCl2 and calmodulin were omitted and replaced with HEPES buffer (as neither are required for activation of iNOS). This assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader, and the dispensing of NOS enzyme and hemoglobin were automated; after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from the conversion of oxyhemoglobin to methemoglobin).
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 325.84, ALogP 3.85, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): Nc1ccc2ccc(CCNCc3cccc(F)c3)cc2n1
InChIKey: GFTZBOUXJJDHLM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition Assay: To test for enzyme inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM, with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM tetrahydrobiopterin, and human oxyhemoglobin (3 μM). For iNOS, CaCl2 and calmodulin were omitted and replaced with HEPES buffer (as neither are required for activation of iNOS). This assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader, and the dispensing of NOS enzyme and hemoglobin were automated; after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from the conversion of oxyhemoglobin to methemoglobin).
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 295.36, ALogP 3.29, HBA 3, HBD 2, PSA 50.94, QED 0.71
Compound (SMILES): Nc1ccc2cc(CCNCCc3cccc(F)c3)ccc2n1
InChIKey: WFROSEOAYDHZHJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition Assay: To test for enzyme inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM, with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM tetrahydrobiopterin, and human oxyhemoglobin (3 μM). For iNOS, CaCl2 and calmodulin were omitted and replaced with HEPES buffer (as neither are required for activation of iNOS). This assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader, and the dispensing of NOS enzyme and hemoglobin were automated; after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from the conversion of oxyhemoglobin to methemoglobin).
Measurement: Ki > 5700 nM (pChEMBL 5.24399995803833)
Descriptors: MW 309.39, ALogP 3.33, HBA 3, HBD 2, PSA 50.94, QED 0.69
Compound (SMILES): Nc1ccc2cc(CNCCc3cccc(F)c3)ccc2n1
InChIKey: QUODYWUIIQXILJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition Assay: To test for enzyme inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM, with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM tetrahydrobiopterin, and human oxyhemoglobin (3 μM). For iNOS, CaCl2 and calmodulin were omitted and replaced with HEPES buffer (as neither are required for activation of iNOS). This assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader, and the dispensing of NOS enzyme and hemoglobin were automated; after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from the conversion of oxyhemoglobin to methemoglobin).
Measurement: Ki > 5700 nM (pChEMBL 5.24399995803833)
Descriptors: MW 295.36, ALogP 3.29, HBA 3, HBD 2, PSA 50.94, QED 0.71
Compound (SMILES): CCCCNCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: CXDUXISNQUSNQR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B in brain mitochondrial homogenate assessed as 4-hydroxyquinoline by spectrophotometric method
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 371.86, ALogP 4.92, HBA 4, HBD 1, PSA 51.47, QED 0.45
Compound (SMILES): CCN1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3CCOC)CC1
InChIKey: PGLQQTONBSEQOX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]-GTPgammaS binding assay
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 414.94, ALogP 3.24, HBA 7, HBD 0, PSA 59.31, QED 0.62
Compound (SMILES): CCCNCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: JCXDVZYUVCTSLE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B in brain mitochondrial homogenate assessed as 4-hydroxyquinoline by spectrophotometric method
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 357.84, ALogP 4.53, HBA 4, HBD 1, PSA 51.47, QED 0.5
Compound (SMILES): CC(=O)NCCn1c(-c2ccccc2Cl)nc2c(N3CCN(C)CC3)nc(C)nc21
InChIKey: JNIAMAWGDBKLIP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]-GTPgammaS binding assay
Measurement: EC50 = 53.8 nM (pChEMBL 7.269999980926514)
Descriptors: MW 427.94, ALogP 2.34, HBA 7, HBD 1, PSA 79.18, QED 0.67
Compound (SMILES): COCCCN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13
InChIKey: PGYZWXOLYWIVOE-ZONZVBGPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by Eu-cAMP tracer based TR-FRET assay
Measurement: ED50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 430.55, ALogP 3.38, HBA 5, HBD 2, PSA 65.82, QED 0.62
Compound (SMILES): CNCc1cc(=O)oc2cc(OCc3cccc(Br)c3)ccc12
InChIKey: LDMIGOGCMLYRKE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B in brain mitochondrial homogenate assessed as 4-hydroxyquinoline by spectrophotometric method
Measurement: IC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 374.23, ALogP 3.85, HBA 4, HBD 1, PSA 51.47, QED 0.69
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3CCOCC3)c2n1
InChIKey: UCMNDPDJRSEZPL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in Sf9 membranes assessed as effect on [35S]-GTPgammaS binding after 30 mins by scintillation counting
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 426.95, ALogP 3.56, HBA 7, HBD 0, PSA 59.31, QED 0.64
Compound (SMILES): NC(N)=NC(=O)c1ccc2c(c1)C(O)c1ccccc1-2
InChIKey: SLYGOZCZHBERQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]HT from human 5-HT7 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 267.29, ALogP 1.16, HBA 2, HBD 3, PSA 101.7, QED 0.53
Compound (SMILES): Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCN(C)CC1
InChIKey: CYVVCTRDWISRAC-KRWDZBQOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor IIa (unknown origin)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 568.12, ALogP 1.69, HBA 7, HBD 2, PSA 119.13, QED 0.5
Compound (SMILES): Nc1ccc2ccc(CNCCc3cccc(F)c3)cc2n1
InChIKey: YXSBPQQVHVXHJN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition Assay: To test for enzyme inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM, with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM tetrahydrobiopterin, and human oxyhemoglobin (3 μM). For iNOS, CaCl2 and calmodulin were omitted and replaced with HEPES buffer (as neither are required for activation of iNOS). This assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader, and the dispensing of NOS enzyme and hemoglobin were automated; after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from the conversion of oxyhemoglobin to methemoglobin).
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 295.36, ALogP 3.29, HBA 3, HBD 2, PSA 50.94, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(-c3cccc4ccccc34)c3ccccc23)CC1
InChIKey: GQGDLZJIYOGRNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at 5-HT7 receptor (unknown origin)
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 447.58, ALogP 6.11, HBA 4, HBD 0, PSA 20.64, QED 0.32
Compound (SMILES): Nc1ccc2cc(CCNCc3cccc(F)c3)ccc2n1
InChIKey: FTQIVQZMOCKIPM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition Assay: To test for enzyme inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM, with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM tetrahydrobiopterin, and human oxyhemoglobin (3 μM). For iNOS, CaCl2 and calmodulin were omitted and replaced with HEPES buffer (as neither are required for activation of iNOS). This assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader, and the dispensing of NOS enzyme and hemoglobin were automated; after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from the conversion of oxyhemoglobin to methemoglobin).
Measurement: Ki > 5700 nM (pChEMBL 5.24399995803833)
Descriptors: MW 295.36, ALogP 3.29, HBA 3, HBD 2, PSA 50.94, QED 0.71
Compound (SMILES): Nc1ccc2ccc(CNCCCc3cccc(F)c3)cc2n1
InChIKey: QIPUHKWELQSESM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition Assay: To test for enzyme inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM, with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM tetrahydrobiopterin, and human oxyhemoglobin (3 μM). For iNOS, CaCl2 and calmodulin were omitted and replaced with HEPES buffer (as neither are required for activation of iNOS). This assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader, and the dispensing of NOS enzyme and hemoglobin were automated; after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from the conversion of oxyhemoglobin to methemoglobin).
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 309.39, ALogP 3.68, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): Nc1ccc2ccc(CCNCCCc3cccc(F)c3)cc2n1
InChIKey: ZCQVAHWJMSLTRU-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition Assay: To test for enzyme inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM, with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM tetrahydrobiopterin, and human oxyhemoglobin (3 μM). For iNOS, CaCl2 and calmodulin were omitted and replaced with HEPES buffer (as neither are required for activation of iNOS). This assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader, and the dispensing of NOS enzyme and hemoglobin were automated; after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from the conversion of oxyhemoglobin to methemoglobin).
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 323.42, ALogP 3.72, HBA 3, HBD 2, PSA 50.94, QED 0.65
Compound (SMILES): O=C(c1cnccc1C(F)(F)F)N1CCCC(Oc2ccc(C(F)(F)F)cc2)(C(=O)N2CCN(c3ccccn3)CC2)C1
InChIKey: AQPOAKIXGJAWQW-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 by temperature dependent fluorescence assay
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 607.56, ALogP 4.92, HBA 6, HBD 0, PSA 78.87, QED 0.38
Compound (SMILES): Nc1ccc2ccc(CCNCCc3cccc(F)c3)cc2n1
InChIKey: UAVGQDSBRIPETE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition Assay: To test for enzyme inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM, with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM tetrahydrobiopterin, and human oxyhemoglobin (3 μM). For iNOS, CaCl2 and calmodulin were omitted and replaced with HEPES buffer (as neither are required for activation of iNOS). This assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader, and the dispensing of NOS enzyme and hemoglobin were automated; after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from the conversion of oxyhemoglobin to methemoglobin).
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 309.39, ALogP 3.33, HBA 3, HBD 2, PSA 50.94, QED 0.69
Compound (SMILES): Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1
InChIKey: LTZZOZXCYRCKFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7A receptor expressed in HEK cells after 90 mins by scintillation counting method
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 325.84, ALogP 3.85, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): Nc1ccc2ccc(CCNCCc3ccc(F)cc3)cc2n1
InChIKey: DYXOKDDYGCCWSA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition Assay: To test for enzyme inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM, with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM tetrahydrobiopterin, and human oxyhemoglobin (3 μM). For iNOS, CaCl2 and calmodulin were omitted and replaced with HEPES buffer (as neither are required for activation of iNOS). This assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader, and the dispensing of NOS enzyme and hemoglobin were automated; after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from the conversion of oxyhemoglobin to methemoglobin).
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 309.39, ALogP 3.33, HBA 3, HBD 2, PSA 50.94, QED 0.69
Compound (SMILES): CCCCCCCCCCC/C=C\CCCCC(=O)O
InChIKey: CNVZJPUDSLNTQU-SEYXRHQNSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase extracted from human K562 cells preincubated for 10 mins followed by dNTPs and telomerase substrate primer TS-A addition measured after 30 mins by TRAP assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 282.47, ALogP 6.11, HBA 1, HBD 1, PSA 37.3, QED 0.29
Compound (SMILES): O=C(CCCc1ccccc1)N(O)CCCP(=O)(O)O
InChIKey: ISSDHTGXAXJCLV-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis Dxr
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 301.28, ALogP 1.79, HBA 3, HBD 3, PSA 98.07, QED 0.39
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: LZCOQTDXKCNBEE-RGGMIXCSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of 4-(2-((1E,3E)-5-((E)-3,3-Dimethyl-1-(6-oxo-6-((2-(4-(4-(1-(2-oxo-2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-5-yl)ethyl)piperidin-4-yl)butyl)piperazin-1-yl)ethyl)amino)hexyl)indolin-2-ylidene)penta-1,3-dien-1-yl)-3,3-dimethyl-3H-indol-1-ium-1-yl)butane-1-sulfonate Tris(hydrotrifluoroacetate fluorescent tracer from human muscarinic M2 receptor expressed in CHO-K9 cells measured after 60 mins by Hoechst H33342 dye based confocal plate reader assay
Measurement: Ki = 1.122 nM (pChEMBL 8.949999809265137)
Descriptors: MW 318.39, ALogP 1.06, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): CCCCCCC[N+](CC)(CC)CC#Cc1ccc(Cl)cc1
InChIKey: AMXUYPNCPDZBFZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 320.93, ALogP 5.52, HBA 0, HBD 0, PSA 0, QED 0.32
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](O)[C@H]1O
InChIKey: RSZBCKJLQVSFKT-RHCAYAJFSA-N
Target: Biotin--[acetyl-CoA-carboxylase] ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6YFP0
Assay: Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysis
Measurement: Kd = 0.865 nM (pChEMBL 9.0600004196167)
Descriptors: MW 571.64, ALogP -2.3, HBA 13, HBD 7, PSA 235.71, QED 0.12
Compound (SMILES): CC[C@@H](CO)NCCN[C@@H](CC)CO.Cl.Cl
InChIKey: AUAHHJJRFHRVPV-BZDVOYDHSA-N
Target: ATP-binding cassette sub-family C member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15438
Assay: Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 10 mins by membrane vesicle transport assay
Measurement: IC50 = 88200 nM (pChEMBL 4.050000190734863)
Descriptors: MW 204.31, ALogP -0.29, HBA 4, HBD 4, PSA 64.52, QED 0.39
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CN[C@@H](Cc1ccccc1)C(N)=O)Cc1ccccc1
InChIKey: QDUWEZGYZYPMBL-XYPUQJIVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Dissociation constant (Kd) of renin inhibitor was determined over a temperature range of 8-37 degree by the fluorescence displacement assay
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 720.88, ALogP 1.59, HBA 7, HBD 6, PSA 191.41, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(F)(F)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1N=CC=N1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: WMCAEQASQDNTCO-HNXJGGLFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 796.92, ALogP 3.46, HBA 10, HBD 5, PSA 209.41, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC1N=CC=N1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: DMTWTSCIJIGXEM-OIJZNPKMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 762.95, ALogP 3, HBA 10, HBD 6, PSA 212.57, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1N=CC=N1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: VBCBWPNKBRXXRD-AUIVBLPUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 760.94, ALogP 3.21, HBA 10, HBD 5, PSA 209.41, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(F)(F)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC1N=CC=N1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: ZZWUQYGFPYGYRB-GYQLDPEDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 798.93, ALogP 3.25, HBA 10, HBD 6, PSA 212.57, QED 0.12
Compound (SMILES): N=C(N)NCCCCC(=O)N[C@@H](Cc1cccs1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: UYKQLYDXQDCNTJ-CULZULGGSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q28642
Assay: In vitro antagonistic activity against kinin-induced rabbit jugular vein contraction.
Measurement: Kd = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 778.98, ALogP 1.37, HBA 8, HBD 9, PSA 259.92, QED 0.06
Compound (SMILES): N=C(N)NCCCCCC(=O)N[C@@H](Cc1cccs1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: KLJPNEHTISTCIP-WKUHWAOOSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q28642
Assay: In vitro antagonistic activity against kinin-induced rabbit jugular vein contraction.
Measurement: Kd = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 793.01, ALogP 1.76, HBA 8, HBD 9, PSA 259.92, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: QDCHJWDMWJTPIK-YABAZIRISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 772.99, ALogP 4.37, HBA 8, HBD 6, PSA 187.85, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
InChIKey: DJZNBVSOXONXNB-HLDHWKMPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 915.19, ALogP 4.29, HBA 10, HBD 6, PSA 219.85, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: JLEIRHCPAYNNLA-GCRPBELOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 874.1, ALogP 3.43, HBA 10, HBD 6, PSA 228.05, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(F)(F)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1N=CC=N1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: JTPXYWDIEPQVGB-RDWYXHKHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 839, ALogP 4.17, HBA 10, HBD 6, PSA 212.57, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(F)(F)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC1N=CC=N1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: ZZWUQYGFPYGYRB-LXGYDSHWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 798.93, ALogP 3.25, HBA 10, HBD 6, PSA 212.57, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: DLWWPCJEFVDWAV-QEIPATGSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 787.02, ALogP 4.76, HBA 8, HBD 6, PSA 187.85, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: DTTFRGCNPBBQJD-ZOXHAYSISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 787.02, ALogP 4.72, HBA 8, HBD 5, PSA 179.06, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: YCORHQFIUPALIG-UFMVUKTPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 776.98, ALogP 3.44, HBA 9, HBD 6, PSA 207.74, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(F)(F)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1N=CC=N1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: JPNUBJMDNMABFC-RDWYXHKHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 832.95, ALogP 3.44, HBA 10, HBD 6, PSA 212.57, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(F)(F)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1N=CC=N1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: JWZGXCLUMDSLEP-NLQTYAGUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 836.98, ALogP 4.38, HBA 10, HBD 5, PSA 209.41, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
InChIKey: WKCSOWIXGMAMES-SSNICEMUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 818.08, ALogP 4.3, HBA 9, HBD 6, PSA 199.54, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
InChIKey: GZLJWPHAIJJFOD-HBLAKGRZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 833.09, ALogP 4.71, HBA 9, HBD 6, PSA 207.74, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: WMVXJTIOCDOZEM-ZOXHAYSISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 787.02, ALogP 4.72, HBA 8, HBD 5, PSA 179.06, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@](C)(Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: SOCJYLMGQLCRAC-YRXCYBTESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 787.02, ALogP 4.76, HBA 8, HBD 6, PSA 187.85, QED 0.09
Compound (SMILES): NCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: FDTLSGIHPYBNMY-IEZNANHPSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q28642
Assay: In vitro antagonistic activity against kinin-induced rabbit jugular vein contraction.
Measurement: Kd = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 716.88, ALogP 1.19, HBA 7, HBD 6, PSA 226.54, QED 0.09
Compound (SMILES): NCCCC(=O)N[C@@H](Cc1cccs1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: WCCJEMMVBJGFHM-ONMSLFJFSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q28642
Assay: In vitro antagonistic activity against kinin-induced rabbit jugular vein contraction.
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 722.91, ALogP 1.25, HBA 8, HBD 6, PSA 226.54, QED 0.09
Compound (SMILES): NCCCCCCCCCC(=O)N[C@@H](Cc1cccs1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: CCVSJMMLKRTNRE-RSAHEOJWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q28642
Assay: In vitro antagonistic activity against kinin-induced rabbit jugular vein contraction.
Measurement: Kd = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 807.07, ALogP 3.59, HBA 8, HBD 6, PSA 226.54, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(F)(F)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1N=CC=N1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: PNBUJCXVIYJEJC-NLQTYAGUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 830.93, ALogP 3.65, HBA 10, HBD 5, PSA 209.41, QED 0.11
Compound (SMILES): CC(C)O[C@@H]1[C@H](OC(C)C)[C@@H](COC(=O)CCCC(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)O[C@H]1n1cnc2c(N)ncnc21
InChIKey: MLTIRIPPEVCTBF-SZDOWUDVSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of autophosphorylation of HER-2 expressed in NIH3T3 cell lines
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 612.64, ALogP 3.46, HBA 14, HBD 1, PSA 193.05, QED 0.12
Compound (SMILES): CN1CCN(NCCN2c3ccccc3Sc3ccccc32)CC1.Cl.Cl
InChIKey: YHQQOBHZZCDRGL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.5, ALogP 3.04, HBA 5, HBD 1, PSA 21.75, QED 0.92
Compound (SMILES): CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OCc1ccccc1
InChIKey: KWNSHLULLUMPEV-ZZDWIIDQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluated in vitro for inhibitory potency against renin.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 705.92, ALogP 3.57, HBA 9, HBD 5, PSA 188.81, QED 0.16
Compound (SMILES): CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: PEPYLWCCPBOKHX-CQJMVLFOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluated in vitro for inhibitory potency against renin.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 611.8, ALogP 2.24, HBA 8, HBD 5, PSA 171.13, QED 0.21
Compound (SMILES): CCOC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: ISHCZZSJERQWIU-UYVIBWFJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluated in vitro for inhibitory potency against renin.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 677.86, ALogP 2.8, HBA 9, HBD 5, PSA 188.81, QED 0.16