lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@@H]1CCN(S(=O)(=O)c2ccc(OC)cc2)[C@@H](C(=O)NO)C1
InChIKey: WRHBZMDBWRLMMM-ZWNOBZJWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1 was determined
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 372.4, ALogP 0.14, HBA 7, HBD 2, PSA 122.24, QED 0.43
Compound (SMILES): CCCO[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: QUSCBNSWNRTFJQ-DWDWHFOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 772.91, ALogP 0.74, HBA 10, HBD 4, PSA 184.71, QED 0.11
Compound (SMILES): O=C(CNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: PBGQFZPURRXBDN-SVBPBHIXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 67200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 714.83, ALogP -0.01, HBA 9, HBD 4, PSA 175.48, QED 0.16
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: BTIJHFYMINAIMJ-CHQNGUEUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 770.94, ALogP 1.55, HBA 9, HBD 4, PSA 175.48, QED 0.14
Compound (SMILES): COc1ccc(CNc2ccc(C(=O)O)cc2)cc1
InChIKey: ZTRSGBHHPFPTEC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 257.29, ALogP 3.01, HBA 3, HBD 2, PSA 58.56, QED 0.86
Compound (SMILES): COc1cc([S+](C)[O-])ccc1-c1nc2cccnc2[nH]1
InChIKey: XMFCOYRWYYXZMY-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 287.34, ALogP 2.37, HBA 4, HBD 1, PSA 73.86, QED 0.75
Compound (SMILES): Nc1nc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)C(=O)C(F)(F)C(=O)NCCN2CCOCC2)cs1
InChIKey: VALJKRUIJYUEIF-DTXPUJKBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 3696 nM (pChEMBL 5.429999828338623)
Descriptors: MW 826.99, ALogP 0.64, HBA 12, HBD 5, PSA 214.39, QED 0.12
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: QFXJBJPEYXTAPR-DTXPUJKBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 748.85, ALogP 0.21, HBA 9, HBD 4, PSA 175.48, QED 0.12
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)NC[C@@H](C)SCC
InChIKey: CDQOVMFJRXQYFK-WRKOCOQLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 745.96, ALogP 2.53, HBA 8, HBD 5, PSA 166.17, QED 0.13
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)NCCc1ccccn1
InChIKey: CCINVPALEJCQHQ-WDJCGXDUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 748.89, ALogP 2.03, HBA 8, HBD 5, PSA 179.06, QED 0.14
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: MQDDTALXSBQTQP-DTXPUJKBSA-N
Target: Pepsin A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DJD9
Assay: Binding affinity against human pepsin
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 754.9, ALogP 0.93, HBA 9, HBD 4, PSA 175.48, QED 0.12
Compound (SMILES): O=C(NO)[C@H]1CC[C@@H](O)CN1S(=O)(=O)c1ccc(OCc2ccccc2I)cc1
InChIKey: SRINAMXXQPXTRO-RDTXWAMCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 532.36, ALogP 1.89, HBA 6, HBD 3, PSA 116.17, QED 0.3
Compound (SMILES): O=C(NO)[C@H]1CC[C@@H](O)CN1S(=O)(=O)c1ccc(OCc2cccc3ccccc23)cc1
InChIKey: FYZJGFHMVNBOIV-XMSQKQJNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 456.52, ALogP 2.44, HBA 6, HBD 3, PSA 116.17, QED 0.39
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(-c2cccs2)cs1
InChIKey: PYBQUZRFYXFVJH-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against serine protease urokinase-type plasminogen activator (microPa)
Measurement: Ki = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 337.52, ALogP 4.61, HBA 6, HBD 2, PSA 62.76, QED 0.42
Compound (SMILES): CC(COc1ccccc1)N(CCCl)Cc1ccccc1
InChIKey: QZVCTJOXCFMACW-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 0.25 uM) in OCT1-expressing HEK293 cells
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 303.83, ALogP 4.19, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: ZSDSQXJSNMTJDA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 335.28, ALogP 4.15, HBA 5, HBD 0, PSA 89.52, QED 0.55
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cccc(C)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: INXWPZVQQRCXEC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR enzyme in A431 cells detected by immunoblotting
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 447.54, ALogP 3.91, HBA 7, HBD 2, PSA 88.61, QED 0.38
Compound (SMILES): OC(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccco1
InChIKey: VVGGTFABAXUKNX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 456.53, ALogP 4.41, HBA 5, HBD 1, PSA 49.08, QED 0.49
Compound (SMILES): CCCn1cnc2c1c(=O)n(C)c(=O)n2CCC
InChIKey: HERBEZMVPIUPHT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Affinity against adenosine A1 receptor in the brain membranes by the displacement of [3H]CPX.
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 250.3, ALogP 0.72, HBA 6, HBD 0, PSA 61.82, QED 0.8
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2c1ncn2CC
InChIKey: MBUIHYBKDMAGEF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Affinity against adenosine A1 receptor in the brain membranes by the displacement of [3H]CPX.
Measurement: Ki = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 236.27, ALogP 0.33, HBA 6, HBD 0, PSA 61.82, QED 0.77
Compound (SMILES): COC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)C2[C@@H]1C.[K+]
InChIKey: TWFMGUXWPUHEQX-XTXCTVFFSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Beta-Lactamase inhibition activity after 15 min of pre-incubation with the enzyme isolated from Escherichia coli 205 TEM
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 241.24, ALogP -0.21, HBA 4, HBD 2, PSA 87.07, QED 0.67
Compound (SMILES): COC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)C2[C@H]1C.[K+]
InChIKey: TWFMGUXWPUHEQX-ILSJRFRISA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Beta-Lactamase inhibition activity after 15 min of pre-incubation with the enzyme isolated from Escherichia coli 205 TEM
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 241.24, ALogP -0.21, HBA 4, HBD 2, PSA 87.07, QED 0.67
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]cnc21
InChIKey: MCPROACZLSAAPY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Affinity against adenosine A1 receptor in the brain membranes by the displacement of [3H]CPX.
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 208.22, ALogP -0.17, HBA 5, HBD 1, PSA 72.68, QED 0.74
Compound (SMILES): CCCO[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: DWJLWZMNUKFHOF-RRZOSISZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 774.93, ALogP 0.53, HBA 10, HBD 5, PSA 187.87, QED 0.12
Compound (SMILES): Nc1nc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)C(O)C(F)(F)C(=O)NCCN2CCOCC2)cs1
InChIKey: AWFZFBWKAUOZBA-PFDUYEAOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 829.01, ALogP 0.43, HBA 12, HBD 6, PSA 217.55, QED 0.11
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: IWAYNBDAXAGXQK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR enzyme in A431 cells detected by immunoblotting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 525.45, ALogP 4.28, HBA 7, HBD 2, PSA 82.62, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCCn1ccnc1
InChIKey: HWQPAHSRLNVGKB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR enzyme in A431 cells detected by immunoblotting
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 493.37, ALogP 4.93, HBA 7, HBD 2, PSA 93.96, QED 0.25
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: NCFJRHKEYXNDMF-CHQNGUEUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 784.92, ALogP 0.94, HBA 10, HBD 4, PSA 184.71, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: APGQPPIXNOCMOK-SVBPBHIXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: The apparent binding affinity against cathepsin L.
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 582.7, ALogP 3.47, HBA 7, HBD 4, PSA 151.93, QED 0.24
Compound (SMILES): CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
InChIKey: QAOAOVKBIIKRNL-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 472.09, ALogP 8.01, HBA 3, HBD 1, PSA 42.23, QED 0.35
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: FEPCKGBXHTYWKL-WDJCGXDUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 1111 nM (pChEMBL 5.949999809265137)
Descriptors: MW 772.96, ALogP 1.34, HBA 9, HBD 5, PSA 178.64, QED 0.13
Compound (SMILES): C=CC(=O)Nc1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1CCCCN1CCOCC1
InChIKey: VHRIFFSWPSMYNR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR enzyme in A431 cells detected by immunoblotting
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 484.96, ALogP 4.34, HBA 7, HBD 2, PSA 92.27, QED 0.34
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=N/O)c3ccccc3)cc21
InChIKey: IWKXBHQELWQLHF-CAPFRKAQSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of human recombinant full length GST tagged P14KIII alpha (residues 1 to 854) incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.42, ALogP 2.43, HBA 7, HBD 2, PSA 110.57, QED 0.42
Compound (SMILES): C/N=C(\S)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: FYHDUDNCHVCGMS-KSTJSZMBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 9954 nM (pChEMBL 5)
Descriptors: MW 861.09, ALogP 0.82, HBA 10, HBD 7, PSA 203.03, QED 0.04
Compound (SMILES): O[C@@H](COc1ccccc1)CN1CCC(Oc2ccccc2)CC1
InChIKey: AXPMHZJZVFNEBY-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human D2 receptor transfected in CHO-K1 cells using [3H]- spiperone as radioligand.
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 327.42, ALogP 2.97, HBA 4, HBD 1, PSA 41.93, QED 0.85
Compound (SMILES): OC(COc1ccccc1)CN1CCC(Oc2ccccc2)CC1
InChIKey: AXPMHZJZVFNEBY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human D2 receptor transfected in CHO-K1 cells using [3H]- spiperone as radioligand.
Measurement: Ki = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 327.42, ALogP 2.97, HBA 4, HBD 1, PSA 41.93, QED 0.85
Compound (SMILES): OC(COc1cccc2ccccc12)CN1CCC(Oc2ccccc2)CC1
InChIKey: DZPUKTCTIGNFBU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human D2 receptor transfected in CHO-K1 cells using [3H]- spiperone as radioligand.
Measurement: Ki = 2336 nM (pChEMBL 5.630000114440918)
Descriptors: MW 377.48, ALogP 4.12, HBA 4, HBD 1, PSA 41.93, QED 0.67
Compound (SMILES): C=CC[C@H](NC(=O)[C@@H](NS(=O)(=O)N1CCOCC1)C(=O)c1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: YXCQESFVPGIRPO-AWCRTANDSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 1807 nM (pChEMBL 5.739999771118164)
Descriptors: MW 768.88, ALogP 0.57, HBA 10, HBD 4, PSA 192.55, QED 0.09
Compound (SMILES): C=CC(=O)Nc1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1/C=C/CCN1CCOCC1
InChIKey: DWKWPKBAUKFSKF-HWKANZROSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR enzyme in A431 cells detected by immunoblotting
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 482.95, ALogP 4.42, HBA 7, HBD 2, PSA 92.27, QED 0.46
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1
InChIKey: KXLRVRIKQJRVCZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of epidermal growth factor receptor (EGFR) in A431 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 343.75, ALogP 3.69, HBA 5, HBD 2, PSA 79.8, QED 0.71
Compound (SMILES): O=C(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1cccs1
InChIKey: HHNUTHAYVBAEAL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 434.61, ALogP 4.74, HBA 5, HBD 0, PSA 32.78, QED 0.43
Compound (SMILES): O=C(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccco1
InChIKey: ZPUGSDDADJCXPD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 454.52, ALogP 4.55, HBA 5, HBD 0, PSA 45.92, QED 0.42
Compound (SMILES): O=C([O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+]
InChIKey: DFHAXXVZCFXGOQ-UHFFFAOYSA-K
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory effect on Moloney Murine Leukemia virus (mo-MuLv) recombinant Reverse transcriptase
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 126, ALogP -0.16, HBA 2, HBD 3, PSA 94.83, QED 0.42
Compound (SMILES): O=C(O)CSC(CCCc1ccc(Cl)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: QEJSGEVFYKLAOJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 492.04, ALogP 7.35, HBA 4, HBD 1, PSA 59.42, QED 0.24
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NC[C@@H](C)CC
InChIKey: MNARPUVTMSONDZ-QJANCWQKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 811.01, ALogP 3.87, HBA 8, HBD 4, PSA 183.32, QED 0.12
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1cccnc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: RYIXIUHRDBEHJF-ZDCRTTOTSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 1655 nM (pChEMBL 5.78000020980835)
Descriptors: MW 738.88, ALogP 2.91, HBA 8, HBD 4, PSA 158.83, QED 0.12
Compound (SMILES): Cc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O
InChIKey: HDMHBHNRWDNNCD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase at 37 degree Centigrade
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 308.36, ALogP 0.96, HBA 6, HBD 2, PSA 84.32, QED 0.61
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: QSZOFKRNYJCCES-PFDUYEAOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 1828 nM (pChEMBL 5.739999771118164)
Descriptors: MW 750.87, ALogP 0, HBA 9, HBD 5, PSA 178.64, QED 0.12
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCc1ccccn1
InChIKey: BNJKPFMWJCPMKT-CHQNGUEUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 746.88, ALogP 2.24, HBA 8, HBD 4, PSA 175.9, QED 0.13
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3cccc(C)c3)c2c1
InChIKey: AWQLTDUXGVCRBV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of glutamic acid/tyrosine random copolymer by isolated epidermal growth factor receptor (EGFR)
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 304.35, ALogP 3.81, HBA 4, HBD 2, PSA 66.91, QED 0.72
Compound (SMILES): C=CC(=O)Nc1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIKey: DTKYOILJQJQIHX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR enzyme in A431 cells detected by immunoblotting
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 373.78, ALogP 3.69, HBA 6, HBD 2, PSA 89.03, QED 0.66
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: JPMKMPAXJXWYBK-AWCRTANDSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 1416 nM (pChEMBL 5.849999904632568)
Descriptors: MW 705.84, ALogP 3.29, HBA 8, HBD 4, PSA 155.17, QED 0.14
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCN(C)CC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: YIJIVLJRFZJKEV-CHQNGUEUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 767.94, ALogP 0.85, HBA 9, HBD 4, PSA 169.49, QED 0.12
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)[C@H](O)[C@@H]1O
InChIKey: YOOVTUPUBVHMPG-LODYRLCVSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: The compound was tested in vitro for inhibition of human erythrocytic adenosine deaminase
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 284.27, ALogP -2.21, HBA 9, HBD 5, PSA 132.36, QED 0.42
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(OCc2cccc(/C=C/c3nc4cc(F)ccc4s3)c2)cc1
InChIKey: DXTYGLAQRALLEG-LFYBBSHMSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Displacement of [3H]ligand from platelet activating factor (PAF) receptor in rabbit platelets
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 492.58, ALogP 7.23, HBA 6, HBD 0, PSA 52.83, QED 0.25
Compound (SMILES): OC(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccco1
InChIKey: QXSQEZQXOARTKZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 420.55, ALogP 4.13, HBA 5, HBD 1, PSA 49.08, QED 0.53
Compound (SMILES): O=C(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1cccs1
InChIKey: RCAIXIHFVJSOQR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 470.59, ALogP 5.02, HBA 5, HBD 0, PSA 32.78, QED 0.39
Compound (SMILES): CC(C)CCNC(=O)[C@@H](NC(=O)[C@H](CC(=O)[C@@H](N)CC(C)C)Cc1ccccc1)C(C)C
InChIKey: QZUXJQWIIVGFJI-FIXSFTCYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97629
Assay: Competitive inhibition of aminopeptidase M or membrane leucine aminopeptidase; Ki value reporting the slope effect(Kis)
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 445.65, ALogP 3.48, HBA 4, HBD 3, PSA 101.29, QED 0.41
Compound (SMILES): OC1CCCCC1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: FEVPYBAQJXRXBI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 444.57, ALogP 4.24, HBA 4, HBD 1, PSA 35.94, QED 0.66
Compound (SMILES): OC1CCCCC1CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: BNOHJFPWMAWLHS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 408.59, ALogP 3.96, HBA 4, HBD 1, PSA 35.94, QED 0.72
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCCN1CCOCC1)C1CCCCC1
InChIKey: FOXHTNDMZGBSAX-AWCRTANDSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 740.87, ALogP 0.54, HBA 9, HBD 4, PSA 175.48, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccccc2SSc2ccccc2C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: FVGJPHFQQMQGFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 4975 nM (pChEMBL 5.300000190734863)
Descriptors: MW 614.75, ALogP 4.29, HBA 8, HBD 4, PSA 178.52, QED 0.2
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: QYSRKEKGXZIJBG-MAUKXSAKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 440.91, ALogP 1.94, HBA 6, HBD 3, PSA 116.17, QED 0.47
Compound (SMILES): OC1CCCCCC1CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: RVUQSGISTJEQPF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards rat serotonin transporter (SERT)
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 422.61, ALogP 4.35, HBA 4, HBD 1, PSA 35.94, QED 0.64
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 autophosphorylation
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: UIAARIUTYORWEV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of epidermal growth factor receptor (EGFR) in A431 cells
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 342.76, ALogP 4.29, HBA 4, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): C=CC(=O)N(C)c1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: FHHOEGKZVIYWLM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR enzyme in A431 cells detected by immunoblotting
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 500.96, ALogP 3.81, HBA 8, HBD 1, PSA 92.71, QED 0.35
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)C2C(=O)O
InChIKey: GVGYEFKIHJTNQZ-ZIHBUVQPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]GBR-12935 binding to the dopamine transporter.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 289.33, ALogP 1.78, HBA 4, HBD 1, PSA 66.84, QED 0.86
Compound (SMILES): N#Cc1ccc(/C(=N\c2ccc(Br)cc2)n2ccnc2)cc1
InChIKey: GNQIXJZCBRCKKS-HEHNFIMWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 351.21, ALogP 4.14, HBA 4, HBD 0, PSA 53.97, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCCCN(C)C
InChIKey: DKBAOZZHNYPUBZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR enzyme in A431 cells detected by immunoblotting
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 484.4, ALogP 4.98, HBA 6, HBD 2, PSA 79.38, QED 0.31
Compound (SMILES): COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2cc(OC)c3ccccc3c2OC)cc1
InChIKey: GQZNHBAQKXQYIV-SJHOIFEDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified recombinant human renin
Measurement: IC50 = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 571.71, ALogP 6.51, HBA 7, HBD 1, PSA 67.41, QED 0.17
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: PVHMTQKFPXCDJQ-PFDUYEAOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 756.91, ALogP 0.73, HBA 9, HBD 5, PSA 178.64, QED 0.13
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1SCCCN(CC)CC
InChIKey: DHTCKGXFZBUXRM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR enzyme in A431 cells detected by immunoblotting
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 514.49, ALogP 6.08, HBA 6, HBD 2, PSA 70.15, QED 0.18
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: RSAVYUKMYLHWGE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR enzyme in A431 cells detected by immunoblotting
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 512.41, ALogP 4.36, HBA 7, HBD 2, PSA 88.61, QED 0.33
Compound (SMILES): N#Cc1ccc2c(c1)CCC=C2n1ccnc1
InChIKey: WMFHHZOZJZSADW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental Cytochrome P450 19A1
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 221.26, ALogP 2.59, HBA 3, HBD 0, PSA 41.61, QED 0.74
Compound (SMILES): N#Cc1ccc([C@H]2CCCc3cncn32)cc1
InChIKey: CLPFFLWZZBQMAO-CQSZACIVSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 223.28, ALogP 2.68, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NC[C@@H](C)SCC
InChIKey: PDQJGVKVBJRGKU-KHUDPXOFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 743.94, ALogP 2.74, HBA 8, HBD 4, PSA 163.01, QED 0.12
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: XZIVHTRFIFVIKV-YAZNYETNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 17730 nM (pChEMBL 4.75)
Descriptors: MW 774.88, ALogP -0.68, HBA 11, HBD 5, PSA 204.94, QED 0.09
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccccc1-3
InChIKey: YUSPOIGOKXQAJK-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat brain corpus striatal preparations using [3H]spiperone
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 263.38, ALogP 4.22, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)OCC
InChIKey: RMVGKCQDVNQSGV-QPWGPPCNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 672.79, ALogP 1.84, HBA 8, HBD 4, PSA 163.37, QED 0.14
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)OCC
InChIKey: AEIQMTCHERRLBO-GSDHBNRESA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 69.3 nM (pChEMBL 7.159999847412109)
Descriptors: MW 670.78, ALogP 2.05, HBA 8, HBD 3, PSA 160.21, QED 0.13
Compound (SMILES): NCC(O)c1ccc(O)c(O)c1F
InChIKey: FOTRTWXNJQSQJS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Binding of [3H]dihydroalprenolol to beta-2 adrenergic receptor of rat cerebral cortical membranes
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 187.17, ALogP 0.23, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1
InChIKey: CIPQGGYPCPIDBB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 332.38, ALogP 0.99, HBA 4, HBD 2, PSA 86.71, QED 0.8
Compound (SMILES): Nc1ncc(Cc2cccc(CO)c2)c(N)n1
InChIKey: LFEJRVMXZUZEDH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 230.27, ALogP 0.72, HBA 5, HBD 3, PSA 98.05, QED 0.72
Compound (SMILES): CCCCCCCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: RNZGHILIUCETNY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 328.46, ALogP 3.97, HBA 5, HBD 2, PSA 87.05, QED 0.64
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1
InChIKey: LTKHPMDRMUCUEB-LJQANCHMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthetase at 37 degree C pH 7.4
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 477.48, ALogP 1.61, HBA 8, HBD 5, PSA 178.97, QED 0.27
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O
InChIKey: NPAGDVCDWIYMMC-IZPLOLCNSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 274.4, ALogP 3.49, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)c2ccc(I)cc2)c2ccccn2)CC1
InChIKey: DHMLNZRDVQLQBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of binding of [125I]8-OH-PIPAT ligand to 5-hydroxytryptamine 1A receptor of rat hippocampal homogenates
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 542.42, ALogP 4.16, HBA 5, HBD 0, PSA 48.91, QED 0.42
Compound (SMILES): NCC(O)c1cc(O)c(O)cc1F
InChIKey: SBUQBFTXTZSRMH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Binding affinity against beta-1 adrenergic receptor in guinea pig cerebral cortical membranes by displacement of Dihydro-[3H]-alprenolol
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 187.17, ALogP 0.23, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): CCCCCCOc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: ZWQLWJWDJCCGFN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 300.41, ALogP 3.19, HBA 5, HBD 2, PSA 87.05, QED 0.73
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: VMKHTPDJHSKOJB-WDJCGXDUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 786.94, ALogP 0.73, HBA 10, HBD 5, PSA 187.87, QED 0.12
Compound (SMILES): CC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: OZJSXGYSIKZBOF-AWCRTANDSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 756.87, ALogP -0.05, HBA 10, HBD 4, PSA 192.55, QED 0.15
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: ILVIKHFAJWQSOQ-HZFUHODCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 772.87, ALogP -0.47, HBA 11, HBD 4, PSA 201.78, QED 0.11
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1
InChIKey: HQXBYBOVCDPXCB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 260.3, ALogP 1.25, HBA 6, HBD 2, PSA 96.28, QED 0.86
Compound (SMILES): c1ccc(COCCCOc2ccc([C@H]3CCNC[C@@H]3OCc3ccc4ccccc4c3)cc2)cc1
InChIKey: SBQHXMHGXWOGFR-ZWXJPIIXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified recombinant human renin
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 481.64, ALogP 6.49, HBA 4, HBD 1, PSA 39.72, QED 0.25
Compound (SMILES): c1ccc(COCCCOc2ccc([C@H]3CCNC[C@@H]3OCc3ccc4ccc(OCCN5CCOCC5)cc4c3)cc2)cc1
InChIKey: SHAMCHNYKIYNST-AMAPPZPBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 610.8, ALogP 6.2, HBA 7, HBD 1, PSA 61.42, QED 0.16
Compound (SMILES): c1ccc(COCCCOc2ccc([C@H]3CCNC[C@@H]3OCc3ccc4cc(OCCN5CCOCC5)ccc4c3)cc2)cc1
InChIKey: NFGSWDKOHGAPRT-AMAPPZPBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 610.8, ALogP 6.2, HBA 7, HBD 1, PSA 61.42, QED 0.16
Compound (SMILES): c1ccc(COCCCOc2ccc([C@H]3[C@H](CSc4ccncc4)CNC[C@@H]3OCc3ccc4ccccc4c3)cc2)cc1
InChIKey: CKFYLSMACGXFQB-XHFCRVKJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 604.82, ALogP 7.9, HBA 6, HBD 1, PSA 52.61, QED 0.1
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2c(O)c1-c1cccc(Oc2ccccc2)c1
InChIKey: FLVRDMUHUXVRET-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]-5-7 dichlorokynurenic acid ([3H]- DCKA) from N-methyl-D-aspartate glutamate receptor glycine site of rat brain membrane homogenate
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 363.8, ALogP 5.35, HBA 3, HBD 2, PSA 62.32, QED 0.52
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: KUUQJUDFHATCIV-DTXPUJKBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 718.84, ALogP 1.81, HBA 8, HBD 4, PSA 158.41, QED 0.14
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1
InChIKey: GOFCPYKUMJBHBH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 390.42, ALogP 0.53, HBA 6, HBD 2, PSA 113.01, QED 0.54
Compound (SMILES): O=C(Nc1ccccc1)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIKey: UCKHICKHGAOGAP-UONOGXRCSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of binding of [3H]glycine to N-methyl-D-aspartate glutamate receptor 1 from crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 380.23, ALogP 4.13, HBA 3, HBD 4, PSA 90.46, QED 0.64
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)NC[C@@H](C)CC
InChIKey: XEJQSPNBNGMTCS-CVQLGRIRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 813.02, ALogP 3.66, HBA 8, HBD 5, PSA 186.48, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1CCCN(C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)CC1=O
InChIKey: QJXVROLCYARZCT-ULNSLHSMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against Human cathepsin L
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 622.76, ALogP 4.34, HBA 7, HBD 3, PSA 143.14, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)c2ccc(F)cc2)c2ccccn2)CC1
InChIKey: YJZYDPRMWYWYCG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.52, ALogP 3.7, HBA 5, HBD 0, PSA 48.91, QED 0.57
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12
InChIKey: KNBSYZNKEAWABY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of binding of [3H]glycine to N-methyl-D-aspartate glutamate receptor 1 from crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 302.11, ALogP 3.19, HBA 2, HBD 3, PSA 90.39, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1
InChIKey: SBPRIAGPYFYCRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor of rat hippocampal homogenates
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 422.57, ALogP 3.83, HBA 5, HBD 0, PSA 48.91, QED 0.68
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: JLENQMDKYKTRLR-UNVCSADESA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 18820 nM (pChEMBL 4.71999979019165)
Descriptors: MW 707.86, ALogP 3.08, HBA 8, HBD 5, PSA 158.33, QED 0.15
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCN(C)CC1)C(=O)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: PRGFSIVIFNFQPE-WDJCGXDUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 769.96, ALogP 0.64, HBA 9, HBD 5, PSA 172.65, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCCN(C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)CC1=O
InChIKey: QJXVROLCYARZCT-KEKPXRHTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against Human cathepsin L
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 622.76, ALogP 4.34, HBA 7, HBD 3, PSA 143.14, QED 0.3
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCNCC1)C(=O)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: CQXWWSJOBHMVPI-PFDUYEAOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 755.93, ALogP 0.3, HBA 9, HBD 6, PSA 181.44, QED 0.11
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: NZZFIZGHHHMVHM-PFDUYEAOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 2377 nM (pChEMBL 5.619999885559082)
Descriptors: MW 720.86, ALogP 1.6, HBA 8, HBD 5, PSA 161.57, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: VBPPNJCVXGAZDD-PMACEKPBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against Human cathepsin L
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 526.62, ALogP 2.51, HBA 7, HBD 2, PSA 138.68, QED 0.46
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: HTUBKQUPEREOGA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor using enzyme assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 369.22, ALogP 4.26, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12
InChIKey: IAPHVWDHXFWFFG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Compound was tested for its inhibitory activity against 5-lipoxygenase in rat.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 513.04, ALogP 7.43, HBA 4, HBD 1, PSA 64.35, QED 0.23
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCCN(C)C)c(Br)c3)c2c1
InChIKey: JPJSAJWYSOMBPM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR enzyme in A431 cells detected by immunoblotting
Measurement: IC50 = 7693 nM (pChEMBL 5.110000133514404)
Descriptors: MW 456.34, ALogP 4.2, HBA 6, HBD 2, PSA 79.38, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC(NC(=O)[C@@H](CC(C)C)NC(=O)OCc2ccccc2)C(=O)C1
InChIKey: XGOULJOKRIZKRT-OEBVTXOESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against Human cathepsin L
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 608.74, ALogP 3.95, HBA 7, HBD 3, PSA 143.14, QED 0.31
Compound (SMILES): CCCCB(O)c1ccccc1
InChIKey: QZBRLXORJDJXAL-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition constant against Chymotrypsinogen
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 162.04
Compound (SMILES): O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1
InChIKey: OTBXOEAOVRKTNQ-UHFFFAOYSA-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 256.09, ALogP 1.93, HBA 3, HBD 1, PSA 44.7, QED 0.77