lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CN2CCC(CCC(=O)c3ccc4c(c3)NCCCC4)CC2)cc1
InChIKey: UHNUXPAANQWTDT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 55200 nM (pChEMBL 4.260000228881836)
Descriptors: MW 406.57, ALogP 5.32, HBA 4, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): Cc1c(Cc2ccncc2)nnc(Nc2ccc(Cl)cc2)c1C
InChIKey: ISZLWQNNDFZBEE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against kinase domain containing receptor (KDR/VEGFR2)
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 324.82, ALogP 4.48, HBA 4, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): COc1cc(/C=C/c2ccc(SC)cc2)cc(OC)c1OC
InChIKey: MBPCWAWSQVINQF-AATRIKPKSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 316.42, ALogP 4.6, HBA 4, HBD 0, PSA 27.69, QED 0.57
Compound (SMILES): NC(=O)C1(NC(=O)CCCSc2ccc(Cl)cc2Cl)Cc2ccccc2C1
InChIKey: RONMFZBBELKLKZ-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: Inhibition of human purified phosphomannose isomerase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 423.37, ALogP 4, HBA 3, HBD 2, PSA 72.19, QED 0.52
Compound (SMILES): CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@@H](CC(=O)O)N2
InChIKey: PVNQAXDNDZYXIW-GOSISDBHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Affinity for platelet fibrinogen receptor, integrin alpha IIb/beta3
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 421.46, ALogP 2.06, HBA 5, HBD 3, PSA 118.63, QED 0.58
Compound (SMILES): C[C@@H](NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12)c1ccccc1
InChIKey: VCKKJKQZHHPPDR-LLVKDONJSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23576
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-2-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 337.34, ALogP 3.14, HBA 4, HBD 2, PSA 105.1, QED 0.32
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)N3CCC[C@H]3C(=O)O)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIKey: SMZXYXKZTNLAKY-ITDIGPHOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against HLE at 10 min (48 mM conc)
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 416.41, ALogP -1.51, HBA 8, HBD 1, PSA 147.59, QED 0.42
Compound (SMILES): COc1cccc(CN2CCC(CCC(=O)c3ccc4c(c3)NCCCC4)CC2)c1
InChIKey: HPJURFKSTPRCQI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 847 nM (pChEMBL 6.070000171661377)
Descriptors: MW 406.57, ALogP 5.32, HBA 4, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): O=C(OCOCCN1CCCC1)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: GUMXVOWULZDTHA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards muscarinic m1 receptor
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 400.35, ALogP 4.81, HBA 4, HBD 0, PSA 38.77, QED 0.37
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(O)ncnc21
InChIKey: IZDKLIPLXAIBNF-YRKGHMEHSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV RNA replication
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 282.26, ALogP -1.47, HBA 9, HBD 4, PSA 133.75, QED 0.52
Compound (SMILES): Nc1nc(O)c2c(ccc3cc([N+](=O)[O-])c(Br)cc32)n1
InChIKey: VEZOHHXLYSKAIT-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 335.12, ALogP 2.74, HBA 6, HBD 2, PSA 115.17, QED 0.4
Compound (SMILES): COc1ccccc1CN1CCC(CCC(=O)c2ccc3c(c2)NCCCC3)CC1
InChIKey: IHHYWELXELLDTG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 2652 nM (pChEMBL 5.579999923706055)
Descriptors: MW 406.57, ALogP 5.32, HBA 4, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccccc2)c(OC)c1
InChIKey: ZRDCNUALRUCCPA-DHZHZOJOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 268.31, ALogP 3.6, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): CCN(CC)CCOCOC(=O)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: OPZQMZXXMIXWON-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards muscarinic m1 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 402.36, ALogP 5.05, HBA 4, HBD 0, PSA 38.77, QED 0.33
Compound (SMILES): O=C(NCOCCN1CCOCC1)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: OPEGJTACJSVUFB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards muscarinic m1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.36, ALogP 3.62, HBA 4, HBD 1, PSA 50.8, QED 0.55
Compound (SMILES): Cc1[nH]c2ncnc(Nc3cccc(Br)c3)c2c1C
InChIKey: FCNOOCZWZIUGIT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine kinase c-Src
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.19, ALogP 4.08, HBA 3, HBD 2, PSA 53.6, QED 0.75
Compound (SMILES): Nc1nc(O)c2c(ccc3ccc(Br)cc32)n1
InChIKey: GTCLUWHIGIAUGO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition against thymidylate synthase (TS) in calf thymus
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 290.12, ALogP 2.83, HBA 4, HBD 2, PSA 72.03, QED 0.62
Compound (SMILES): CC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIKey: QOFRFCMQEIQJSI-YUTYNTIBSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV RNA replication
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.3, ALogP -1.2, HBA 9, HBD 4, PSA 139.54, QED 0.55
Compound (SMILES): CO[C@]1(C)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIKey: QLYXKKZKBILPJO-YUTYNTIBSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV RNA replication
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.3, ALogP -0.94, HBA 9, HBD 3, PSA 128.54, QED 0.66
Compound (SMILES): O=c1c(Cl)c(-c2ccccc2)oc2ccccc12
InChIKey: FHXDSQYFCFWKAW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor in HEK293 cells using [125I]AB-MECA 21680 radioligand.
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 256.69, ALogP 4.11, HBA 2, HBD 0, PSA 30.21, QED 0.66
Compound (SMILES): COc1ccc2oc(C#Cc3ccccc3)c(O)c(=O)c2c1
InChIKey: ZRCYLWWPMYXQSY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H]PIA displacement.
Measurement: Ki = 50300 nM (pChEMBL 4.300000190734863)
Descriptors: MW 292.29, ALogP 2.91, HBA 4, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): CCCCCCCCCCCCNC(=N)N
InChIKey: HILAYQUKKYWPJW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 227.4, ALogP 3.39, HBA 1, HBD 3, PSA 61.9, QED 0.29
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)N(Cc1ccccc1)CCCC2
InChIKey: PRULHOMNCDTENF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 466.67, ALogP 6.9, HBA 3, HBD 0, PSA 23.55, QED 0.34
Compound (SMILES): CCCN1CCCCc2ccc(C(=O)CCC3CCN(Cc4ccccc4)CC3)cc21
InChIKey: YTVLWARKUSTOKZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 418.63, ALogP 6.11, HBA 3, HBD 0, PSA 23.55, QED 0.48
Compound (SMILES): CCN1CCCCc2ccc(C(=O)CCC3CCN(Cc4ccccc4)CC3)cc21
InChIKey: NYVKEUVLHDSEJG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 404.6, ALogP 5.72, HBA 3, HBD 0, PSA 23.55, QED 0.55
Compound (SMILES): CN1CCCCc2ccc(C(=O)CCC3CCN(Cc4ccccc4)CC3)cc21
InChIKey: KFRWOMAUCWZWOD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 390.57, ALogP 5.33, HBA 3, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): Nc1ncnc2c1ncn2/C=C1\CC1CO
InChIKey: BOCARSGZHMZWCE-QHHAFSJGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immunodeficiency virus type 1 (HIV-1 strain IIIB RT) reverse transcriptase was determined by triplicate assay at high (~1 pfu/cell) multiplicity of injection (moi)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.23, ALogP 0.26, HBA 6, HBD 2, PSA 89.85, QED 0.75
Compound (SMILES): CC(C)CC(NC(=O)[C@@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)C(O)CC(=O)O
InChIKey: ALIXZKUBHDEEGT-ZYFYDLNSSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Compound was measured for the apparent inhibition constant at pepsin
Measurement: Ki = 0.0394 nM (pChEMBL 10.399999618530273)
Descriptors: MW 507.63, ALogP 2.44, HBA 6, HBD 5, PSA 154.06, QED 0.26
Compound (SMILES): CCCCC(NC(=O)[C@@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)C(O)CC(=O)O
InChIKey: QSTGMGZXIKRTIF-ZYFYDLNSSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Compound was measured for the apparent inhibition constant at pepsin
Measurement: Ki = 0.0177 nM (pChEMBL 10.75)
Descriptors: MW 507.63, ALogP 2.59, HBA 6, HBD 5, PSA 154.06, QED 0.24
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIKey: NVKAMPJSWMHVDK-GITKWUPZSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV RNA replication
Measurement: EC50  3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 297.27, ALogP -2.3, HBA 9, HBD 5, PSA 159.51, QED 0.41
Compound (SMILES): O=C1C=CC(=O)N1c1ccccc1
InChIKey: HIDBROSJWZYGSZ-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 173.17, ALogP 1.12, HBA 2, HBD 0, PSA 37.38, QED 0.6
Compound (SMILES): COc1ccc(/C(C)=C/c2ccc(C(=O)O)cc2)cc1C(C)(C)C
InChIKey: BLEJDTRDMNNODF-WYMLVPIESA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity to retinoic acid receptor beta using [3H]CD 367 as radioligand
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 324.42, ALogP 5.25, HBA 2, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): COc1cc2oc(-c3ccc(O)cc3O)c(CC=C(C)C)c(=O)c2c(O)c1/C=C/C(C)C
InChIKey: KRGDFVQWQJIMEK-RMKNXTFCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor in HEK293 cells using [125I]AB-MECA 21680 radioligand.
Measurement: Ki = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 436.5, ALogP 5.76, HBA 6, HBD 3, PSA 100.13, QED 0.42
Compound (SMILES): O=C(CCCSc1ccc(Cl)c(Cl)c1)NC1(C(=O)NO)Cc2ccccc2C1
InChIKey: LMNYCZICCBTEFX-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: Compound was evaluated for the inhibition constant against phosphomannose isomerase enzyme of Candida albicans (CaPMI)
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.36, ALogP 4.02, HBA 4, HBD 3, PSA 78.43, QED 0.26
Compound (SMILES): NC(=O)C1(NC(=O)CCCOc2ccc(Cl)cc2Cl)Cc2ccccc2C1
InChIKey: NZINMNXQLRKZKD-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: Compound was evaluated for the inhibition constant against phosphomannose isomerase enzyme of Candida albicans (CaPMI)
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 407.3, ALogP 3.29, HBA 3, HBD 2, PSA 81.42, QED 0.69
Compound (SMILES): Cn1c(=O)c(Cc2ccc(C(=N)N)cc2)nc2cc(C3(C(=O)N4CCCC4C(=O)NCC(=O)O)CC3)ccc21
InChIKey: VSAPBALCKYTRRE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor X
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 530.59, ALogP 1.03, HBA 7, HBD 4, PSA 171.47, QED 0.25
Compound (SMILES): N=C(N)c1cccc(CNC(=O)c2cc3c(O)cccc3n2Cc2cccc(C(=N)N)c2)c1.O=C(O)C(F)(F)F
InChIKey: JJOVANSIJDTOOW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin was determined
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 440.51, ALogP 2.89, HBA 5, HBD 6, PSA 154, QED 0.19
Compound (SMILES): COc1ccc(-c2oc3cc(OC)cc(OC)c3c(=O)c2OC)c(OC)c1
InChIKey: KPJGABLCRGWDRB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H]PIA displacement.
Measurement: Ki = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 372.37, ALogP 3.5, HBA 7, HBD 0, PSA 76.36, QED 0.66
Compound (SMILES): Brc1ccccc1Nc1ncc[nH]1
InChIKey: KHNAVCNEASQADL-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: Displacement of rauwolscine from rat Alpha-2B adrenergic receptor expressed in CHO cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 238.09, ALogP 2.92, HBA 2, HBD 2, PSA 40.71, QED 0.84
Compound (SMILES): Cc1ccc2c(c1)C(=O)c1nc3ccccc3c(=O)n1-2
InChIKey: DSZRZFCUYHAAAE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZQW0
Assay: Inhibition of recombinant human IDO2 expressed in human U87MG cells assessed as reduction in kynurenine formation using L-tryptophan as substrate after 6 hrs by spectrophotometry
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 262.27, ALogP 2.24, HBA 4, HBD 0, PSA 51.96, QED 0.49
Compound (SMILES): Cn1cc[n+](CC(=O)c2ccc(Cl)cc2)c1.[Br-]
InChIKey: KXIKUNMXRCNYGK-UHFFFAOYSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 235.69, ALogP 1.85, HBA 2, HBD 0, PSA 25.88, QED 0.59
Compound (SMILES): CCCOc1cc(OCCC)c2c(=O)c(OCCC)c(-c3ccccc3)oc2c1
InChIKey: ABZJCSJCNNCZRY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor in HEK293 cells using [125I]AB-MECA 21680 radioligand.
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 396.48, ALogP 5.83, HBA 5, HBD 0, PSA 57.9, QED 0.43
Compound (SMILES): CCOc1cc(O)c2c(=O)c(OCC)c(-c3ccccc3)oc2c1
InChIKey: ZPEWNDIPSPULBP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor in HEK293 cells using [125I]AB-MECA 21680 radioligand.
Measurement: Ki = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 326.35, ALogP 3.96, HBA 5, HBD 1, PSA 68.9, QED 0.77
Compound (SMILES): Cn1c(=O)c(Cc2ccc(C(=N)N)cc2)nc2cc(C3(N(C(=O)CC(=O)O)C4CCCC4)CC3)ccc21
InChIKey: FXSYQODCNXHQNQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor X
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 501.59, ALogP 3.04, HBA 6, HBD 3, PSA 142.37, QED 0.25
Compound (SMILES): Cn1c(=O)c(Cc2ccc(C(=N)N)cc2)nc2cc(C3(C(=O)N4CCCC4CO)CC3)ccc21
InChIKey: QVZZKXUZNHHNMN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor X
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 459.55, ALogP 1.82, HBA 6, HBD 3, PSA 125.3, QED 0.38
Compound (SMILES): C[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(O)ccc3n2Cc2cccc(C(=N)N)c2)cc1.O=C([O-])C(F)(F)F
InChIKey: JFJBNDRDKHLOMR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin was determined
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 456.57, ALogP 3.81, HBA 4, HBD 4, PSA 104.13, QED 0.19
Compound (SMILES): C/C(=C\c1ccc2c(c1)C(C)(C)CCS2)c1ccc(C(=O)O)cc1
InChIKey: IXFGZAXVTMBUTB-WYMLVPIESA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective concentration against Retinoic acid receptor beta
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 338.47, ALogP 5.72, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): COc1ccc(Cl)cc1-c1cc(N)nc(Nc2ccc(Cl)cc2)n1
InChIKey: RVSRWCXALFSUOD-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta enzyme over-expressed in Sf9 insect cell membrane
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 361.23, ALogP 4.78, HBA 5, HBD 2, PSA 73.06, QED 0.7
Compound (SMILES): CCC(=O)N1CCN(C(=O)c2ccccc2)CC1
InChIKey: DGOWDUFJCINDGI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 246.31, ALogP 1.38, HBA 2, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): Cn1c(=O)c(Cc2ccc(C(=N)N)cc2)nc2cc(C(C)(C)C(=O)N3CCNCC3)ccc21
InChIKey: LRJDUMJCODQEQO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor X
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 446.56, ALogP 1.52, HBA 6, HBD 3, PSA 117.1, QED 0.41
Compound (SMILES): CC1CCCN(C(=O)C(C)(C)c2ccc3c(c2)nc(Cc2ccc(C(=N)N)cc2)c(=O)n3C)C1
InChIKey: XKFOQXQRMWVYJC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor X
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 459.59, ALogP 3.34, HBA 5, HBD 2, PSA 105.07, QED 0.45
Compound (SMILES): CN1C(=O)N(C[C@@H](C(=O)NO)[C@@H](CC2CCCC2)C(=O)N2CCCCC2)C(=O)C1(C)C
InChIKey: GFUITADOEPNRML-IAGOWNOFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human gelatinase B, MMP9
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 436.55, ALogP 1.99, HBA 5, HBD 2, PSA 110.26, QED 0.36
Compound (SMILES): Cn1c(=O)c(Cc2ccc(C(=N)N)cc2)nc2cc(C(C)(C)C(=O)N3CCCCC3)ccc21
InChIKey: ZZLHKGIGMFVTHQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor X
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 445.57, ALogP 3.1, HBA 5, HBD 2, PSA 105.07, QED 0.46
Compound (SMILES): CCOC(=O)C1(c2ccc3c(c2)nc(Cc2ccc(C(=N)N)cc2)c(=O)n3C)CC1
InChIKey: FCCJGNOUIYGKAC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor X
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 404.47, ALogP 2.4, HBA 6, HBD 2, PSA 111.06, QED 0.37
Compound (SMILES): CNC(=O)[C@H](NC(=O)[C@@H](CC(=O)NO)CC(C)C)C(C)(C)C
InChIKey: QRXOZHSEEGNRFC-PWSUYJOCSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human gelatinase B, MMP9
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 315.41, ALogP 0.82, HBA 4, HBD 4, PSA 107.53, QED 0.41
Compound (SMILES): CNC(=O)[C@H](NC(=O)[C@H](CC(C)C)[C@@H](C)C(=O)NO)C(C)(C)C
InChIKey: WWNOVCQMRIZSRV-UTUOFQBUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human gelatinase B, MMP9
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 329.44, ALogP 1.07, HBA 4, HBD 4, PSA 107.53, QED 0.41
Compound (SMILES): CNC(=O)[C@H](NC(=O)[C@H](CC(C)C)[C@@H](CN1C(=O)c2ccccc2C1=O)C(=O)NO)C(C)(C)C
InChIKey: KYOFVPKPPTUVKK-KURKYZTESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human gelatinase B, MMP9
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 474.56, ALogP 1.34, HBA 6, HBD 4, PSA 144.91, QED 0.24
Compound (SMILES): CCNC(=O)Nc1nc2nc(N)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: BXEDCNVFSZUBPI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated mouse Platelet-derived growth factor protein.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 377.24, ALogP 3.72, HBA 5, HBD 3, PSA 105.82, QED 0.65
Compound (SMILES): CSc1sc(C(=O)NN)c2c1C=CCC2
InChIKey: JKZGSVSZMWRNFW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the displacement [3H]PIA from Adenosine A1 receptor in rat brain membrane
Measurement: Ki = 51600 nM (pChEMBL 4.289999961853027)
Descriptors: MW 240.35, ALogP 2.03, HBA 4, HBD 2, PSA 55.12, QED 0.36
Compound (SMILES): Clc1cccc(Cl)c1Nc1ncc[nH]1
InChIKey: JMIQFISPBOHMQG-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: Displacement of rauwolscine from rat Alpha-2B adrenergic receptor expressed in CHO cells
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 228.08, ALogP 3.46, HBA 2, HBD 2, PSA 40.71, QED 0.83
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOC
InChIKey: GMUJSLQGNHXBQA-ZKWNWVNESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against the cannabinoid receptor
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 361.57, ALogP 5.89, HBA 2, HBD 1, PSA 38.33, QED 0.26
Compound (SMILES): CCCCn1c(=O)c2c(ncn2[C@H]2[C@H](O)[C@H](O)[C@]3(CO)C[C@H]23)n(CCCC)c1=O
InChIKey: NHKCSLKSGWCCNV-CWVRXUGXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 406.48, ALogP 0.23, HBA 9, HBD 3, PSA 122.51, QED 0.58
Compound (SMILES): C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1
InChIKey: CYXKNKQEMFBLER-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 277.5, ALogP 5.3, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCCC3)nc21
InChIKey: RCIMBBZXSXFZBV-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.31, ALogP 1.11, HBA 6, HBD 1, PSA 88.32, QED 0.91
Compound (SMILES): O=C1c2ccccc2-n2c1nc1ccccc1c2=O
InChIKey: VQQVWGVXDIPORV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 248.24, ALogP 1.93, HBA 4, HBD 0, PSA 51.96, QED 0.48
Compound (SMILES): O=C1c2cc([N+](=O)[O-])ccc2-n2c1nc1ccccc1c2=O
InChIKey: UFMQJYHLIUACCG-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Uncompetitive inhibition of recombinant full length C-terminal His-tagged human TDO expressed in Escherichia coli using L-Trp as substrate after 30 mins by Dixon plot analysis
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 293.24, ALogP 1.84, HBA 6, HBD 0, PSA 95.1, QED 0.39
Compound (SMILES): Cc1cc(C)c(C)c(-c2cc3cnc(NCCCN4CCN(C)CC4)nc3nc2NC(=O)NC(C)(C)C)c1C
InChIKey: XTUXOBJKZJZVKD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of C-src tyrosine kinase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 532.74, ALogP 4.89, HBA 7, HBD 3, PSA 98.31, QED 0.37
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: IBBNKINXTRKICJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Affinity Biochemical interaction: (Competitive binding assay with radiolabelled [3H]WIN 35,428 (a cocaine derivative)) EUB0002605aCl SLC6A3
Measurement: Ki = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 355.48, ALogP 6.52, HBA 2, HBD 0, PSA 22, QED 0.28
Compound (SMILES): CCCCCCC(C)(C)c1ccc(C2CC(O)CCC2CCCO)c(O)c1
InChIKey: YNZFFALZMRAPHQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: Cell membrane homogenates (15 μg protein) were incubated for 120 min at 37° C. with 0.8 nM [3H]WIN 55212-2 (the reference standard [Munro, 1993 #1321]) in the absence or presence of the test compound in a buffer containing 50 mM HEPES/Tris HCL (pH 7.4), 5 mM MgCl2, 2.5 mM EGTA, and 0.1% BSA. Nonspecific binding was determined in the presence of 10 μM WIN 55212-2. After being incubated, the samples were filtered rapidly under vacuum through glass fiber filters (GF/B; Packard) presoaked with 0.3% PEI and rinsed several times with ice-cold buffer containing 50 mM Tris HCl (pH 7.4) and 0.5% BSA using a 96-sample cell harvester (Unifilter; Packard). The filters were dried then counted for radioactivity in a scintillation counter (Topcount; Packard) using a scintillation cocktail (Microscint 0; Packard).
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 376.58, ALogP 5.66, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): Cc1c(Nc2ncc[nH]2)ccc2c1NCCO2
InChIKey: JDFLCCTUDMVCCS-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: Displacement of rauwolscine from rat Alpha-2B adrenergic receptor expressed in CHO cells
Measurement: Ki = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 230.27, ALogP 2.27, HBA 4, HBD 3, PSA 61.97, QED 0.74
Compound (SMILES): COc1cc(C)c(Nc2ncc[nH]2)cc1C(C)(C)C
InChIKey: QELYRGGNEIAOKD-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: Displacement of rauwolscine from rat Alpha-2B adrenergic receptor expressed in CHO cells
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 259.35, ALogP 3.77, HBA 3, HBD 2, PSA 49.94, QED 0.88
Compound (SMILES): COc1c(C(C)(C)C)cc(C)c(Nc2ncc[nH]2)c1C
InChIKey: AZADEQYOIWOMER-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: Displacement of rauwolscine from rat Alpha-2B adrenergic receptor expressed in CHO cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 273.38, ALogP 4.08, HBA 3, HBD 2, PSA 49.94, QED 0.89
Compound (SMILES): Cc1c(Nc2ncc[nH]2)ccc2c1OCCO2
InChIKey: NDFYRGCPDAFQDG-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: Displacement of rauwolscine from rat Alpha-2B adrenergic receptor expressed in CHO cells
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 231.25, ALogP 2.23, HBA 4, HBD 2, PSA 59.17, QED 0.83
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIKey: PASOFFRBGIVJET-YRKGHMEHSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV RNA replication
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 281.27, ALogP -1.59, HBA 9, HBD 4, PSA 139.54, QED 0.52
Compound (SMILES): CCCn1c(C)c(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: LJSBBBWQTLXQEN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 327.43, ALogP 5.74, HBA 2, HBD 0, PSA 22, QED 0.44
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F
InChIKey: ZGYYPTJWJBEXBC-QYYRPYCUSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV RNA replication
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 269.24, ALogP -1, HBA 8, HBD 3, PSA 119.31, QED 0.64
Compound (SMILES): CCSc1ccc2c(c1)-c1c(O)nc(N)nc1CC2
InChIKey: LJENRMRYASZENK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 273.36, ALogP 2.64, HBA 5, HBD 2, PSA 72.03, QED 0.82
Compound (SMILES): CSc1ccc2c(c1)-c1c(O)nc(N)nc1CC2
InChIKey: BSXLRLAOQXKESS-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 259.33, ALogP 2.25, HBA 5, HBD 2, PSA 72.03, QED 0.77
Compound (SMILES): CCC(CC)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: DFTIEXAJOSDHTB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 284.38, ALogP 1.39, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(CCCN(C)C(=O)c2nsc3ccccc23)CC1
InChIKey: NXHJZSQUERIEOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro affinity towards 5-hydroxytryptamine 2A receptor using [3H]spiroperidol as radioligand in cortex
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 424.57, ALogP 3.59, HBA 6, HBD 0, PSA 48.91, QED 0.58
Compound (SMILES): O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1nsc2ccccc12
InChIKey: BVKLJQKPEWBBEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro affinity towards 5-hydroxytryptamine 2A receptor using [3H]spiroperidol as radioligand in cortex
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 451.62, ALogP 4.24, HBA 7, HBD 1, PSA 61.36, QED 0.43
Compound (SMILES): CN(CCCCN1CCN(c2csc3cc(F)ccc23)CC1)C(=O)c1noc2ccccc12
InChIKey: HTCUAKYQUZVIQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro affinity towards 5-hydroxytryptamine 2A receptor using [3H]spiroperidol as radioligand in cortex
Measurement: IC50 = 187.9 nM (pChEMBL 6.730000019073486)
Descriptors: MW 466.58, ALogP 4.86, HBA 6, HBD 0, PSA 52.82, QED 0.36
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(C)C(=O)NCCF
InChIKey: HMMNZALKMVCHHZ-ZKWNWVNESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Compound was evaluated for binding affinity to displace [3H]CP-55940 radioligand from cannabinoid receptor in rat brain P2 membrane
Measurement: Ki = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 363.56, ALogP 6.46, HBA 1, HBD 1, PSA 29.1, QED 0.25
Compound (SMILES): Cc1cc(C)cc(CNC(=O)c2cc3c(O)cccc3n2Cc2cccc(C(=N)N)c2)c1
InChIKey: FUDFVURUAYZCCL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin was determined
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 426.52, ALogP 4.23, HBA 4, HBD 4, PSA 104.13, QED 0.27
Compound (SMILES): COc1cccc2c1CCCC2N1CCN(C2CCCCC2)CC1
InChIKey: ZKMTXBPXPWCYGI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 in rat striatum by [3H]spiroperidol displacement.
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 328.5, ALogP 4.02, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3cccnc23)cc1
InChIKey: PAIOGTBZFHOIGA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against kinase domain containing receptor (KDR/VEGFR2)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.81, ALogP 4.41, HBA 5, HBD 1, PSA 63.59, QED 0.59
Compound (SMILES): Cc1ccc2c(Cc3ccncc3)nnc(Nc3ccc(Cl)cc3)c2c1
InChIKey: YVMDSPWVEDPXJR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against kinase domain containing receptor (KDR/VEGFR2)
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 360.85, ALogP 5.32, HBA 4, HBD 1, PSA 50.7, QED 0.53
Compound (SMILES): CN(CC(=O)N[C@@H](CC1CCCCC1)C(=O)C(=O)NCc1ccc2c(c1)OCO2)C(=O)[C@@H](CC/N=C(\N)N[N+](=O)[O-])NS(=O)(=O)Cc1ccccc1
InChIKey: ZUCOIBQKNRFGKH-FTJBHMTQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against Thrombin (FIIa)
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 744.83, ALogP 0.49, HBA 11, HBD 5, PSA 253.76, QED 0.05
Compound (SMILES): COc1cc(OC)c(-c2oc3ccccc3c(=O)c2O)c(OC)c1
InChIKey: VXUQKRREWQZEQR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor in HEK293 cells using [125I]AB-MECA 21680 radioligand.
Measurement: Ki = 50100 nM (pChEMBL 4.300000190734863)
Descriptors: MW 328.32, ALogP 3.19, HBA 6, HBD 1, PSA 78.13, QED 0.79
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1CSc2ccccc2O1
InChIKey: QAUVAHYHKLRJCQ-CQSZACIVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 361.46, ALogP 3.23, HBA 6, HBD 1, PSA 48.95, QED 0.73
Compound (SMILES): Nc1ccc2c(Cc3ccncc3)nnc(Nc3ccc(Cl)cc3)c2c1
InChIKey: NMPJZCBLQWVVEW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against kinase domain containing receptor (KDR/VEGFR2)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 361.84, ALogP 4.59, HBA 5, HBD 2, PSA 76.72, QED 0.52
Compound (SMILES): O=C(C[C@@H](CSc1ccccc1)C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: JXAGDPXECXQWBC-IBGZPJMESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 410.92, ALogP 6.07, HBA 3, HBD 1, PSA 54.37, QED 0.36
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: NIQINMSYVZRSSS-MSNCXEFOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory concentration against HIV-1 protease
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 655.88, ALogP 4.87, HBA 6, HBD 4, PSA 123.66, QED 0.23
Compound (SMILES): CCCOc1c2ccoc2cc2oc(/C=C/c3ccccc3)cc(=O)c12
InChIKey: RCPBGBWHKGZPFO-CMDGGOBGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor in HEK293 cells using [125I]AB-MECA 21680 radioligand.
Measurement: Ki = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.38, ALogP 5.5, HBA 4, HBD 0, PSA 52.58, QED 0.48
Compound (SMILES): CN(CCCCN1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)c1nsc2ccccc12
InChIKey: NHELSUKECDTJIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro affinity towards 5-hydroxytryptamine 2A receptor using [3H]spiroperidol as radioligand in cortex
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 453.58, ALogP 4.88, HBA 5, HBD 0, PSA 53.51, QED 0.36
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: NAVMQTYZDKMPEU-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-gamma was evaluated in a cotransfection assay.
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 348.49, ALogP 6.1, HBA 1, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): Nc1ncc(CN2CCc3c([nH]c4ccccc34)C2)c(N)n1
InChIKey: GQMRCYBXVKJXAP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antibacterial activity of TMP-susceptible Dihydrofolate reductase against Staphylococcus pneumoniae ATCC 49619
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 294.36, ALogP 1.68, HBA 5, HBD 3, PSA 96.85, QED 0.67
Compound (SMILES): Cn1c(C(CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)cc2ccccc21
InChIKey: ZBQMJMAWFWQVBB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 534.51, ALogP 5.23, HBA 7, HBD 1, PSA 98.07, QED 0.18
Compound (SMILES): CCc1nccn1-c1ccccc1C(=O)Nc1ccc(C(=O)N(C)c2ccc(C)cc2OCc2ccc(C(=O)N3CCN(C)CC3)cc2)cc1
InChIKey: BCEZGQLWWKMCIT-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Evaluated for the binding affinity towards vasopressin (V2) receptor in rat kidney membrane using [3H]AVP as radioligand
Measurement: Ki = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 670.81, ALogP 6.24, HBA 7, HBD 1, PSA 100.01, QED 0.19
Compound (SMILES): O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12
InChIKey: VCCRNZQBSJXYJD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for HA-tagged mutant human Adenosine A2A receptor (V84L), using [3H]CGS-21680 as radioligand expressed in COS-7 cells
Measurement: Ki = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncn3)c3ccccc23)cc1
InChIKey: QGCUYXCPMZGMFQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against kinase domain containing receptor (KDR/VEGFR2)
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 347.81, ALogP 4.41, HBA 5, HBD 1, PSA 63.59, QED 0.59
Compound (SMILES): CC(=O)NC(Cc1ccc(OCC(=O)O)c(P(=O)(O)O)c1)C(=O)NC(C)(C)c1ccc(OCC2CCCCC2)c(C(N)=O)c1
InChIKey: HXUVSTZIEQEVSV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of binding to Yes SH2 domain
Measurement: IC50 = 94500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 633.63, ALogP 2.11, HBA 7, HBD 6, PSA 214.58, QED 0.17
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)CN(C)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: DEJIGJUTJUIFLI-RPWUZVMVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against prothrombinase (PTase) complex
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 659.77, ALogP -1.04, HBA 9, HBD 5, PSA 232.45, QED 0.04
Compound (SMILES): O=C(NCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1nsc2ccccc12
InChIKey: DQVSZMGSVSMZTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro affinity towards 5-hydroxytryptamine 2A receptor using [3H]spiroperidol as radioligand in cortex
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 411.5, ALogP 3.76, HBA 5, HBD 1, PSA 62.3, QED 0.63
Compound (SMILES): CN1CCN(CCNC(=O)c2nsc3ccccc23)CC1
InChIKey: WMXVMIIWAHJNQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro affinity towards 5-hydroxytryptamine 2A receptor using [3H]spiroperidol as radioligand in cortex
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.42, ALogP 1.27, HBA 5, HBD 1, PSA 48.47, QED 0.92
Compound (SMILES): O=CN(O)C(CCC(=O)N1CCOCC1)CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: RYHIQCQLOAVPLG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 546.52, ALogP 3.01, HBA 8, HBD 1, PSA 122.68, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1-c1ccccc1
InChIKey: YJOFXQWQYIOWNT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of C-src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.4, ALogP 3.19, HBA 5, HBD 3, PSA 105.82, QED 0.67
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCNC1N2C
InChIKey: DWMBEPKCENULIA-PYMCNQPYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Anticholinesterase activity against plasma Butyrylcholinesterase (BChE) in humans.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 261.32, ALogP 1.43, HBA 4, HBD 2, PSA 53.6, QED 0.8
Compound (SMILES): CCCNC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: YWNDDZRHHBUBPB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 242.3, ALogP 0.47, HBA 3, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3cccnc3)c3ccccc23)cc1
InChIKey: GNNTUYLPJHMKJZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against kinase domain containing receptor (KDR/VEGFR2)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Clc1ccc(Oc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: CCVDZJHZVAQGSW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against kinase domain containing receptor (KDR/VEGFR2)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.81, ALogP 5.06, HBA 4, HBD 0, PSA 47.9, QED 0.52
Compound (SMILES): O=CN(O)C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)C1CCCO1
InChIKey: QYMSAHRHXPUNSA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 475.44, ALogP 3.55, HBA 7, HBD 1, PSA 102.37, QED 0.34
Compound (SMILES): O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)c1nsc2ccccc12
InChIKey: XXTACOMMLAVRLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro affinity towards 5-hydroxytryptamine 2A receptor using [3H]spiroperidol as radioligand in cortex
Measurement: IC50 = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 400.94, ALogP 3.5, HBA 5, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): CN(C)C1CCN(C(=O)/C=C2/c3ccccc3N(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)CCC2(F)F)CC1
InChIKey: ICRPTZMWRJGNQI-CLIDGEQKSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity at cloned human Vasopressin V2 receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 648.75, ALogP 7.23, HBA 4, HBD 1, PSA 72.96, QED 0.22
Compound (SMILES): CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)COc1ccc2ccccc2c1
InChIKey: ZUXKMUUWKCVLRM-XWYKLZMASA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against cathepsin D
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 576.69, ALogP 2.36, HBA 6, HBD 5, PSA 159.85, QED 0.16
Compound (SMILES): O=CN(O)C(CCN1CCOCC1)CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: ZOYPENCXBQHGNW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 518.51, ALogP 3.09, HBA 8, HBD 1, PSA 105.61, QED 0.27
Compound (SMILES): CCCCN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1
InChIKey: XCCLUBJSLMABMJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 315.29, ALogP 3.95, HBA 2, HBD 0, PSA 6.48, QED 0.78