lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=N/OCC(=O)Nc1ccccc1)c1cccs1
InChIKey: CWLYHECOFXRVKJ-WJDWOHSUSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 274.35, ALogP 3.13, HBA 4, HBD 1, PSA 50.69, QED 0.67
Compound (SMILES): CCc1cccc2c(/C=N/NC(=O)c3cccc(S(=O)(=O)Nc4ccccc4Cl)c3)c[nH]c12
InChIKey: DXOBFIGSOKZMEU-JFLMPSFJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 480.98, ALogP 4.95, HBA 4, HBD 3, PSA 103.42, QED 0.26
Compound (SMILES): COc1cc(/C=N/O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1
InChIKey: KOXBMNHXCXHWIV-RQZCQDPDSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 400.25, ALogP 3.34, HBA 6, HBD 1, PSA 85.19, QED 0.36
Compound (SMILES): O=c1c2cn[nH]c2[nH]c(=S)n1-c1ccccc1F
InChIKey: APCDYVTZQMJLCR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 262.27, ALogP 1.91, HBA 4, HBD 2, PSA 66.47, QED 0.66
Compound (SMILES): COc1ccc(C(=O)/C=C/Nc2ccc(C)cn2)cc1OC
InChIKey: PIFLDHHUVGCABF-CMDGGOBGSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 298.34, ALogP 3.22, HBA 5, HBD 1, PSA 60.45, QED 0.66
Compound (SMILES): CC(C)C(=O)Nc1ccc(C(=O)N/N=C/c2cc(Br)cc(Br)c2O)cc1
InChIKey: NALXJECTZSGYJG-ZVBGSRNCSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 483.16, ALogP 4.28, HBA 4, HBD 3, PSA 90.79, QED 0.44
Compound (SMILES): COc1ccc(C/C(C)=N/NS(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: JMOUVZGKNZAYLJ-LDADJPATSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 397.29, ALogP 3.35, HBA 4, HBD 1, PSA 67.76, QED 0.6
Compound (SMILES): Cc1cccc(NCC(=O)N/N=C\c2cccc(Oc3ccccc3)c2)c1
InChIKey: KKVRXZVXWOZFBU-IWIPYMOSSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 359.43, ALogP 4.35, HBA 4, HBD 2, PSA 62.72, QED 0.49
Compound (SMILES): Fc1ccc(/N=c2\ssnc2Cl)c(F)c1
InChIKey: CFHBCHPPTGZOPK-WQLSENKSSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 264.71, ALogP 3.37, HBA 4, HBD 0, PSA 25.25, QED 0.73
Compound (SMILES): CCN1/C(=N\N)c2cccc3cccc1c23
InChIKey: DFSVZXRNYAZIHU-SQFISAMPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 211.27, ALogP 2.3, HBA 2, HBD 1, PSA 41.62, QED 0.58
Compound (SMILES): COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C(=O)O)c1OC
InChIKey: MZOWRDVJTQNQLQ-IUXPMGMMSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 390.31, ALogP 2.66, HBA 9, HBD 2, PSA 166.43, QED 0.39
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1/N=C/c1ccc(Br)s1
InChIKey: XJIUQKPTYXEISN-VGOFMYFVSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.19, ALogP 4.48, HBA 4, HBD 0, PSA 55.5, QED 0.47
Compound (SMILES): C/C(=N\N=C(c1ccccc1)c1ccccc1)c1cccs1
InChIKey: HULVSJVSDJNHLL-HMMYKYKNSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 304.42, ALogP 5.01, HBA 3, HBD 0, PSA 24.72, QED 0.48
Compound (SMILES): CC1=C(C#N)C(=O)N(C)C(=O)/C1=N\c1ccc(N(C)C)cc1
InChIKey: XNLDSALKXMOTER-JXAWBTAJSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 296.33, ALogP 1.66, HBA 5, HBD 0, PSA 76.77, QED 0.78
Compound (SMILES): Cc1cccc(/C=N/n2c(S)nnc2-c2ccncc2)c1
InChIKey: QCNYOBBFQKLOCI-LICLKQGHSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71528 nM (pChEMBL 4.145999908447266)
Descriptors: MW 295.37, ALogP 2.82, HBA 6, HBD 1, PSA 55.96, QED 0.6
Compound (SMILES): O=C(Cn1c2ccccc2c(=O)c2ccccc21)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCCCCC1
InChIKey: RYRMQOBLCPDLEU-RDRPBHBLSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 24940 nM (pChEMBL 4.599999904632568)
Descriptors: MW 497.56, ALogP 4.59, HBA 7, HBD 1, PSA 109.84, QED 0.18
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)c1nc(O)c2cc([N+](=O)[O-])ccc2n1
InChIKey: OTNVYEXDICMQNE-QGMBQPNBSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 21480 nM (pChEMBL 4.670000076293945)
Descriptors: MW 371.74, ALogP 2.66, HBA 7, HBD 2, PSA 130.61, QED 0.41
Compound (SMILES): Sc1nnc(-c2cccs2)n1/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: MTGUYTRWFBBULD-ZMOGYAJESA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 462.99, ALogP 5.68, HBA 8, HBD 1, PSA 60.89, QED 0.27
Compound (SMILES): COc1ccccc1/C=C/C=c1\sc2nc(=O)c(Cc3ccccc3)nn2c1=O
InChIKey: WYFQUHVGJVDDRG-UZYLVVNOSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 11810 nM (pChEMBL 4.929999828338623)
Descriptors: MW 403.46, ALogP 2.32, HBA 7, HBD 0, PSA 73.56, QED 0.51
Compound (SMILES): Cc1cccc(/C=N/n2c(S)nnc2-c2ccncc2)c1
InChIKey: QCNYOBBFQKLOCI-LICLKQGHSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71528 nM (pChEMBL 4.145999908447266)
Descriptors: MW 295.37, ALogP 2.82, HBA 6, HBD 1, PSA 55.96, QED 0.6
Compound (SMILES): O=C(O)c1ccc(N2CCCC2)c2ccccc12
InChIKey: ZVWINLYKSKLYBX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor (unknown origin) after 3 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 241.29, ALogP 3.14, HBA 2, HBD 1, PSA 40.54, QED 0.88
Compound (SMILES): C[C@H]1CCCN1c1ccc(C#N)c2ccccc12
InChIKey: LBYBRFWSHPZPLM-LBPRGKRZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor (unknown origin) after 3 hrs
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 236.32, ALogP 3.7, HBA 2, HBD 0, PSA 27.03, QED 0.75
Compound (SMILES): C[C@@H]1CCCN1c1ccc(C#N)c2ccccc12
InChIKey: LBYBRFWSHPZPLM-GFCCVEGCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor (unknown origin) after 3 hrs
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 236.32, ALogP 3.7, HBA 2, HBD 0, PSA 27.03, QED 0.75
Compound (SMILES): CC1(C)CCCN1c1ccc(C#N)c2ccccc12
InChIKey: JFOQAQUJROWDKY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor (unknown origin) after 3 hrs
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 250.34, ALogP 4.09, HBA 2, HBD 0, PSA 27.03, QED 0.76
Compound (SMILES): CC[C@H]1CCCN1c1ccc(C#N)c2ccccc12
InChIKey: XLFOJSTZVSAFDR-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor (unknown origin) after 3 hrs
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 250.34, ALogP 4.09, HBA 2, HBD 0, PSA 27.03, QED 0.8
Compound (SMILES): CC(C)[C@H]1CCCN1c1ccc(C#N)c2ccccc12
InChIKey: XYXBSMMPIGQJQP-QGZVFWFLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor (unknown origin) after 3 hrs
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 264.37, ALogP 4.34, HBA 2, HBD 0, PSA 27.03, QED 0.81
Compound (SMILES): N#Cc1ccc(N2CCC[C@@H]2C(N)=O)c2ccccc12
InChIKey: FJNTVFARGUTSRD-OAHLLOKOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor (unknown origin) after 3 hrs
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 265.32, ALogP 2.17, HBA 3, HBD 1, PSA 70.12, QED 0.9
Compound (SMILES): N#Cc1ccc(N2CCC[C@@H]2C#N)c2ccccc12
InChIKey: ZSRZWOCLRCXTHZ-CYBMUJFWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor (unknown origin) after 3 hrs
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 247.3, ALogP 3.2, HBA 3, HBD 0, PSA 50.82, QED 0.78
Compound (SMILES): C[C@H]1[C@@H](O)CCN1c1ccc(C#N)c2ccccc12
InChIKey: LWQKZNNGOSPTCG-ZBEGNZNMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor (unknown origin) after 3 hrs
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 252.32, ALogP 2.67, HBA 3, HBD 1, PSA 47.26, QED 0.85
Compound (SMILES): C[C@H]1[C@H](O)CCN1c1ccc(C#N)c2ccccc12
InChIKey: LWQKZNNGOSPTCG-MEDUHNTESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor (unknown origin) after 3 hrs
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 252.32, ALogP 2.67, HBA 3, HBD 1, PSA 47.26, QED 0.85
Compound (SMILES): C[C@H]1C(=O)CCN1c1ccc(C#N)c2ccccc12
InChIKey: TYYIQIGXZBGEKB-NSHDSACASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor (unknown origin) after 3 hrs
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 250.3, ALogP 2.88, HBA 3, HBD 0, PSA 44.1, QED 0.78
Compound (SMILES): C[C@H]1[C@@H](CO)CCN1c1ccc(C#N)c2ccccc12
InChIKey: ACYXDSBSDZXJHI-GXTWGEPZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor (unknown origin) after 3 hrs
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 266.34, ALogP 2.92, HBA 3, HBD 1, PSA 47.26, QED 0.91
Compound (SMILES): C[C@H]1[C@@H](C(C)(C)O)CCN1c1ccc(C#N)c2ccccc12
InChIKey: ONJLFPJXEMBCFJ-GUYCJALGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor (unknown origin) after 3 hrs
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 294.4, ALogP 3.7, HBA 3, HBD 1, PSA 47.26, QED 0.92
Compound (SMILES): COC(=O)[C@H]1CCN(c2ccc(C#N)c3ccccc23)[C@H]1C
InChIKey: SFTFIXSWTCMWCF-JSGCOSHPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor (unknown origin) after 3 hrs
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 294.35, ALogP 3.1, HBA 4, HBD 0, PSA 53.33, QED 0.8
Compound (SMILES): Cn1ccc(CNCCc2ccccc2)n1
InChIKey: KFUQJDBRNAORPV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of C-terminal His6-tagged full-length human soluble epoxide hydrolase expressed in Escherichia coli BL21(DE3) cells pre-incubated for 15 mins before addition of PHOME substrate and measured 50 mins after substrate addition by microplate reader based fluorescence assay
Measurement: IC50 = 800000 nM (pChEMBL 3.0999999046325684)
Descriptors: MW 215.3, ALogP 1.75, HBA 3, HBD 1, PSA 29.85, QED 0.77
Compound (SMILES): CNCc1cccc(-c2cccnc2)c1
InChIKey: LZJRRTLTBULOHU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of C-terminal His6-tagged full-length human soluble epoxide hydrolase expressed in Escherichia coli BL21(DE3) cells pre-incubated for 15 mins before addition of PHOME substrate and measured 50 mins after substrate addition by microplate reader based fluorescence assay
Measurement: IC50 = 2200000 nM (pChEMBL 2.6600000858306885)
Descriptors: MW 198.27, ALogP 2.47, HBA 2, HBD 1, PSA 24.92, QED 0.82
Compound (SMILES): Oc1cnn(-c2cccc(C(F)(F)F)c2)c1
InChIKey: SGZRMGCFXYGLQZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of C-terminal His6-tagged full-length human soluble epoxide hydrolase expressed in Escherichia coli BL21(DE3) cells pre-incubated for 15 mins before addition of PHOME substrate and measured 50 mins after substrate addition by microplate reader based fluorescence assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 228.17, ALogP 2.6, HBA 3, HBD 1, PSA 38.05, QED 0.81
Compound (SMILES): OCCCc1ccc(OCc2ccccc2)cc1
InChIKey: FZALPKMIIYFLAP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of C-terminal His6-tagged full-length human soluble epoxide hydrolase expressed in Escherichia coli BL21(DE3) cells pre-incubated for 15 mins before addition of PHOME substrate and measured 50 mins after substrate addition by microplate reader based fluorescence assay
Measurement: IC50 = 150000 nM (pChEMBL 3.819999933242798)
Descriptors: MW 242.32, ALogP 3.19, HBA 2, HBD 1, PSA 29.46, QED 0.84
Compound (SMILES): CC(C)(C)OC(=O)NC1CNc2ccccc2C1
InChIKey: GAURNOYXRZQBNV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of C-terminal His6-tagged full-length human soluble epoxide hydrolase expressed in Escherichia coli BL21(DE3) cells pre-incubated for 15 mins before addition of PHOME substrate and measured 50 mins after substrate addition by microplate reader based fluorescence assay
Measurement: IC50 = 580000 nM (pChEMBL 3.240000009536743)
Descriptors: MW 248.33, ALogP 2.55, HBA 3, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): O=C(O)Cn1cc(Br)c(C2CC2)n1
InChIKey: DLIOLRMWZAEYPN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of C-terminal His6-tagged full-length human soluble epoxide hydrolase expressed in Escherichia coli BL21(DE3) cells pre-incubated for 15 mins before addition of PHOME substrate and measured 50 mins after substrate addition by microplate reader based fluorescence assay
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 245.08, ALogP 1.61, HBA 3, HBD 1, PSA 55.12, QED 0.88
Compound (SMILES): Oc1ccccc1CNCCC12CC3CC(CC(C3)C1)C2
InChIKey: ZQPUAJLAXSAIEG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of C-terminal His6-tagged full-length human soluble epoxide hydrolase expressed in Escherichia coli BL21(DE3) cells pre-incubated for 15 mins before addition of PHOME substrate and measured 50 mins after substrate addition by microplate reader based fluorescence assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 285.43, ALogP 4.09, HBA 2, HBD 2, PSA 32.26, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)C2C(C(=O)OCc3ccccc3)[C@@H]3C=C[C@H]2CC3)cc1
InChIKey: BBCJBLNADOAKDK-LAXGTINGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 using p-nitro-phenylacetate as substrate after 3 mins by UV-Vis spectrophotometry
Measurement: IC50 = 178.7 nM (pChEMBL 6.75)
Descriptors: MW 439.53, ALogP 3.37, HBA 5, HBD 1, PSA 89.54, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)C2[C@H]3C=C[C@H](C3)[C@H]2C(=O)OCc2ccccc2)cc1
InChIKey: XIHQRHHJDDDMDV-GOVXWBHASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 using p-nitro-phenylacetate as substrate after 3 mins by UV-Vis spectrophotometry
Measurement: IC50 = 132.9 nM (pChEMBL 6.880000114440918)
Descriptors: MW 425.51, ALogP 2.98, HBA 5, HBD 1, PSA 89.54, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)C2CC=CCC2C(=O)OCc2ccccc2)cc1
InChIKey: KNGRBMODSUDEEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 using p-nitro-phenylacetate as substrate after 3 mins by UV-Vis spectrophotometry
Measurement: IC50 = 153.1 nM (pChEMBL 6.820000171661377)
Descriptors: MW 413.5, ALogP 3.13, HBA 5, HBD 1, PSA 89.54, QED 0.58
Compound (SMILES): CC1=CCC(C(=O)OCc2ccccc2)C(C(=O)NS(=O)(=O)c2ccc(C)cc2)C1
InChIKey: RYCGXWUSGIURLV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 using p-nitro-phenylacetate as substrate after 3 mins by UV-Vis spectrophotometry
Measurement: IC50 = 178.9 nM (pChEMBL 6.75)
Descriptors: MW 427.52, ALogP 3.52, HBA 5, HBD 1, PSA 89.54, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)C2[C@H](C(=O)OCc3ccccc3)[C@@]3(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C3(Cl)Cl)cc1
InChIKey: OSIVXUJCLKQDRM-ZQOWUTGHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 using p-nitro-phenylacetate as substrate after 3 mins by UV-Vis spectrophotometry
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 632.18, ALogP 5.62, HBA 5, HBD 1, PSA 89.54, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)C2C(C(=O)O)[C@H]3CC[C@@H]2[C@H](O)[C@@H]3O)cc1
InChIKey: VLGLEFSKOMYQAF-AQCRWYFXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 using p-nitro-phenylacetate as substrate after 3 mins by UV-Vis spectrophotometry
Measurement: IC50 = 133.5 nM (pChEMBL 6.880000114440918)
Descriptors: MW 383.42, ALogP -0.12, HBA 6, HBD 4, PSA 141, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)[C@H]2[C@@H]3C[C@@H]([C@@H](O)[C@H]3O)[C@H]2C(=O)O)cc1
InChIKey: YZQRTUXKCCIBHS-AJSWTNHPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 using p-nitro-phenylacetate as substrate after 3 mins by UV-Vis spectrophotometry
Measurement: IC50 = 210.2 nM (pChEMBL 6.679999828338623)
Descriptors: MW 369.39, ALogP -0.51, HBA 6, HBD 4, PSA 141, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)C2CC(O)C(O)CC2C(=O)O)cc1
InChIKey: KACYOWJLTLADFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 using p-nitro-phenylacetate as substrate after 3 mins by UV-Vis spectrophotometry
Measurement: IC50 = 209.9 nM (pChEMBL 6.679999828338623)
Descriptors: MW 357.38, ALogP -0.37, HBA 6, HBD 4, PSA 141, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)C2CC(C)(O)C(O)CC2C(=O)O)cc1
InChIKey: IGAUVYRDZRKQFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 using p-nitro-phenylacetate as substrate after 3 mins by UV-Vis spectrophotometry
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 371.41, ALogP 0.02, HBA 6, HBD 4, PSA 141, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)[C@@H]2[C@H](C(=O)O)[C@]3(Cl)C(Cl)(Cl)[C@]2(Cl)[C@@](O)(Cl)[C@]3(O)Cl)cc1
InChIKey: ZLEQRQVNYJYEMC-GSDRPPDWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-1 using p-nitro-phenylacetate as substrate after 3 mins by UV-Vis spectrophotometry
Measurement: IC50 = 170.8 nM (pChEMBL 6.769999980926514)
Descriptors: MW 576.07, ALogP 2.13, HBA 6, HBD 4, PSA 141, QED 0.4
Compound (SMILES): CC(=O)OCc1c(C2CCCCC2)oc2ccc(NC(=O)c3ccccc3)cc2c1=O
InChIKey: VJKGKCZPUJPBFZ-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL5-mediated mouse Y16 cell proliferation after 48 hrs by WST1 assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 419.48, ALogP 5.16, HBA 5, HBD 1, PSA 85.61, QED 0.58
Compound (SMILES): CC(C)C(=O)OCc1c(C2CCCCC2)oc2ccc(NC(=O)c3ccccc3)cc2c1=O
InChIKey: AJWUIHQVWLBMEO-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL5-mediated mouse Y16 cell proliferation after 48 hrs by WST1 assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 447.53, ALogP 5.79, HBA 5, HBD 1, PSA 85.61, QED 0.48
Compound (SMILES): CC(C)(C)C(=O)OCc1c(C2CCCCC2)oc2ccc(NC(=O)c3ccccc3)cc2c1=O
InChIKey: AQVNQKACKWHQAW-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL5-mediated mouse Y16 cell proliferation after 48 hrs by WST1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.56, ALogP 6.18, HBA 5, HBD 1, PSA 85.61, QED 0.46
Compound (SMILES): CC(=O)OCc1c(-c2ccccc2)oc2ccc(NC(=O)c3ccccc3)cc2c1=O
InChIKey: GXCRNVUAJLCZEX-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL5-mediated mouse Y16 cell proliferation after 48 hrs by WST1 assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.43, ALogP 4.78, HBA 5, HBD 1, PSA 85.61, QED 0.48
Compound (SMILES): CC(=O)OCc1c(-c2ccc(F)cc2)oc2ccc(NC(=O)c3ccccc3)cc2c1=O
InChIKey: QTDIXIAGKWKJJW-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL5-mediated mouse Y16 cell proliferation after 48 hrs by WST1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.42, ALogP 4.91, HBA 5, HBD 1, PSA 85.61, QED 0.45
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCNC1CCN(Cc2ccccc2)CC1
InChIKey: JUIGHVDBLCBOOZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 51800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 377.49, ALogP 2.93, HBA 4, HBD 1, PSA 52.65, QED 0.6
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCNC1CCN(Cc2ccccc2)CC1
InChIKey: BVBATGDGRBZJSH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 69030 nM (pChEMBL 4.159999847412109)
Descriptors: MW 405.54, ALogP 3.71, HBA 4, HBD 1, PSA 52.65, QED 0.51
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCNC1CCN(Cc2ccccc2)CC1
InChIKey: IPLRZZABEVUDRB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 12850 nM (pChEMBL 4.889999866485596)
Descriptors: MW 419.57, ALogP 4.1, HBA 4, HBD 1, PSA 52.65, QED 0.47
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCCNC1CCN(Cc2ccccc2)CC1
InChIKey: BHKIRWHWXZUESZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 447.62, ALogP 4.88, HBA 4, HBD 1, PSA 52.65, QED 0.37
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCNC1CCN(Cc2ccccc2F)CC1
InChIKey: PCAWBSTVWSSTOC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 10520 nM (pChEMBL 4.980000019073486)
Descriptors: MW 395.48, ALogP 3.07, HBA 4, HBD 1, PSA 52.65, QED 0.58
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCNC1CCN(Cc2ccccc2F)CC1
InChIKey: ITVZKRSKOYVPEM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 437.56, ALogP 4.24, HBA 4, HBD 1, PSA 52.65, QED 0.45
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCCNC1CCN(Cc2ccccc2F)CC1
InChIKey: LPUHGKXTOHAWQT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 465.61, ALogP 5.02, HBA 4, HBD 1, PSA 52.65, QED 0.35
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCNC1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: KUBIZMMWMILEGF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 411.93, ALogP 3.58, HBA 4, HBD 1, PSA 52.65, QED 0.56
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCNC1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: WLECTSFFDYHRGT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 454.01, ALogP 4.75, HBA 4, HBD 1, PSA 52.65, QED 0.42
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCCNC1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: GHBHHSZWICSFCD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 482.07, ALogP 5.53, HBA 4, HBD 1, PSA 52.65, QED 0.32
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCNC1CCN(Cc2ccc(O)cc2)CC1
InChIKey: DNYWYCCLRXNZRJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 393.49, ALogP 2.63, HBA 5, HBD 2, PSA 72.88, QED 0.56
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCNC1CCN(Cc2ccc(O)cc2)CC1
InChIKey: HJXILFWTTCAHNL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 29770 nM (pChEMBL 4.53000020980835)
Descriptors: MW 435.57, ALogP 3.8, HBA 5, HBD 2, PSA 72.88, QED 0.44
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCCNC1CCN(Cc2ccc(O)cc2)CC1
InChIKey: JCIZQGGVQLJNSL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 23540 nM (pChEMBL 4.630000114440918)
Descriptors: MW 463.62, ALogP 4.58, HBA 5, HBD 2, PSA 72.88, QED 0.36
Compound (SMILES): COc1ccc(CN2CCC(NCCCN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIKey: PKTCEZVBXVNNHH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 407.51, ALogP 2.94, HBA 5, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): COc1ccc(CN2CCC(NCCCCCCN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIKey: RSLDIQFSTJRHCO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 7390 nM (pChEMBL 5.130000114440918)
Descriptors: MW 449.6, ALogP 4.11, HBA 5, HBD 1, PSA 61.88, QED 0.41
Compound (SMILES): COc1ccc(CN2CCC(NCCCCCCCCN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIKey: XGSVNQWVLYUGCM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 43340 nM (pChEMBL 4.360000133514404)
Descriptors: MW 477.65, ALogP 4.89, HBA 5, HBD 1, PSA 61.88, QED 0.33
Compound (SMILES): c1ccc(CN2CCC(NCCCn3ccc4ccccc43)CC2)cc1
InChIKey: WTLUCPJUIZKXNV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 347.51, ALogP 4.29, HBA 3, HBD 1, PSA 20.2, QED 0.64
Compound (SMILES): c1ccc(CN2CCC(NCCCCCn3ccc4ccccc43)CC2)cc1
InChIKey: IVHLTIDBEQJESR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 375.56, ALogP 5.07, HBA 3, HBD 1, PSA 20.2, QED 0.53
Compound (SMILES): c1ccc(CN2CCC(NCCCCCCn3ccc4ccccc43)CC2)cc1
InChIKey: QUBQVMGEJKDABO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 389.59, ALogP 5.46, HBA 3, HBD 1, PSA 20.2, QED 0.46
Compound (SMILES): c1ccc(CN2CCC(NCCCCCCCCn3ccc4ccccc43)CC2)cc1
InChIKey: YCTJTIRKQYGPIX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 70110 nM (pChEMBL 4.150000095367432)
Descriptors: MW 417.64, ALogP 6.24, HBA 3, HBD 1, PSA 20.2, QED 0.35
Compound (SMILES): Fc1ccccc1CN1CCC(NCCCCCCn2ccc3ccccc32)CC1
InChIKey: ISEKSDTZKHMDQP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 407.58, ALogP 5.6, HBA 3, HBD 1, PSA 20.2, QED 0.44
Compound (SMILES): Fc1ccccc1CN1CCC(NCCCCCCCCn2ccc3ccccc32)CC1
InChIKey: NUEJCXRCGLPRBU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 29610 nM (pChEMBL 4.53000020980835)
Descriptors: MW 435.63, ALogP 6.38, HBA 3, HBD 1, PSA 20.2, QED 0.33
Compound (SMILES): Clc1cccc(CN2CCC(NCCCCCCn3ccc4ccccc43)CC2)c1
InChIKey: SZEUNMXCEYPGMI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 53220 nM (pChEMBL 4.269999980926514)
Descriptors: MW 424.03, ALogP 6.11, HBA 3, HBD 1, PSA 20.2, QED 0.4
Compound (SMILES): Clc1cccc(CN2CCC(NCCCCCCCCn3ccc4ccccc43)CC2)c1
InChIKey: FEZSAHGZTGVKNU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 21680 nM (pChEMBL 4.659999847412109)
Descriptors: MW 452.09, ALogP 6.89, HBA 3, HBD 1, PSA 20.2, QED 0.3
Compound (SMILES): Oc1ccc(CN2CCC(NCCCCCCn3ccc4ccccc43)CC2)cc1
InChIKey: ARYOIHAPPNVHGP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 405.59, ALogP 5.16, HBA 4, HBD 2, PSA 40.43, QED 0.46
Compound (SMILES): Oc1ccc(CN2CCC(NCCCCCCCCn3ccc4ccccc43)CC2)cc1
InChIKey: CTHQAQXTQVMTHO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 433.64, ALogP 5.94, HBA 4, HBD 2, PSA 40.43, QED 0.35
Compound (SMILES): COc1ccc(CN2CCC(NCCCCCCn3ccc4ccccc43)CC2)cc1
InChIKey: DSSKSXWTFVEWSX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 419.61, ALogP 5.46, HBA 4, HBD 1, PSA 29.43, QED 0.42
Compound (SMILES): COc1ccc(CN2CCC(NCCCCCCCCn3ccc4ccccc43)CC2)cc1
InChIKey: CINIBMUXJKWCTM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 447.67, ALogP 6.24, HBA 4, HBD 1, PSA 29.43, QED 0.31
Compound (SMILES): COc1ccc2cc(C(C)c3nc4s/c(=C\C(C)=C\c5ccccc5)c(=O)n4n3)ccc2c1
InChIKey: FTQZTYNKJVJGGH-UXEQUZMNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine recombinant COX-1 using PGH2 as substrate incubated for 10 mins prior to arachidonic acid addition measured after 2 mins by EIA
Measurement: IC50 = 64700 nM (pChEMBL 4.190000057220459)
Descriptors: MW 453.57, ALogP 5.07, HBA 6, HBD 0, PSA 56.49, QED 0.37
Compound (SMILES): COc1ccc2cc(C(C)c3nc4s/c(=C\c5ccc(C(C)C)cc5)c(=O)n4n3)ccc2c1
InChIKey: GEGNCRSXSSQSKG-CFRMEGHHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine recombinant COX-1 using PGH2 as substrate incubated for 10 mins prior to arachidonic acid addition measured after 2 mins by EIA
Measurement: IC50 = 79600 nM (pChEMBL 4.099999904632568)
Descriptors: MW 455.58, ALogP 5.14, HBA 6, HBD 0, PSA 56.49, QED 0.37
Compound (SMILES): COc1ccc2cc(C(C)c3nc4s/c(=C\c5ccc(-c6ccccc6)cc5)c(=O)n4n3)ccc2c1
InChIKey: OHJVZLMHMDOBPF-YUMHPJSZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine recombinant COX-1 using PGH2 as substrate incubated for 10 mins prior to arachidonic acid addition measured after 2 mins by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.6, ALogP 5.68, HBA 6, HBD 0, PSA 56.49, QED 0.31
Compound (SMILES): COc1ccc2cc(C(C)c3nc4s/c(=C\c5cccc6ccccc56)c(=O)n4n3)ccc2c1
InChIKey: KIZWKGIIOPQZIS-XYGWBWBKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine recombinant COX-1 using PGH2 as substrate incubated for 10 mins prior to arachidonic acid addition measured after 2 mins by EIA
Measurement: IC50 = 85600 nM (pChEMBL 4.070000171661377)
Descriptors: MW 463.56, ALogP 5.17, HBA 6, HBD 0, PSA 56.49, QED 0.36
Compound (SMILES): COc1ccc2cc(C(C)c3nc4s/c(=C\c5ccc(C)s5)c(=O)n4n3)ccc2c1
InChIKey: CIIFPTDYENWNLM-NDENLUEZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine recombinant COX-1 using PGH2 as substrate incubated for 10 mins prior to arachidonic acid addition measured after 2 mins by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.56, ALogP 4.38, HBA 7, HBD 0, PSA 56.49, QED 0.42
Compound (SMILES): COc1ccc2cc(C(C)c3nc4s/c(=C\c5ccc(Br)s5)c(=O)n4n3)ccc2c1
InChIKey: KJAZUGFAZMQIBZ-WQRHYEAKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine recombinant COX-1 using PGH2 as substrate incubated for 10 mins prior to arachidonic acid addition measured after 2 mins by EIA
Measurement: IC50 = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 498.43, ALogP 4.84, HBA 7, HBD 0, PSA 56.49, QED 0.36
Compound (SMILES): CC(=O)N1N=C(c2cc(F)ccc2F)SC12COc1ccccc12
InChIKey: FPYBALUTWMBHCO-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in human HCT116 cells assessed as phos-histone H3 level by immunofluorescent assay
Measurement: EC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 346.36, ALogP 3.47, HBA 4, HBD 0, PSA 41.9, QED 0.79
Compound (SMILES): CC(=O)N1N=C(c2cc(F)ccc2F)SC12CCOc1ccccc12
InChIKey: SIFDIWHUFOMQGF-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in human HCT116 cells assessed as phos-histone H3 level by immunofluorescent assay
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 360.39, ALogP 3.86, HBA 4, HBD 0, PSA 41.9, QED 0.78
Compound (SMILES): CC(=O)N1N=C(c2cc(F)ccc2F)SC12CCCOc1ccccc12
InChIKey: DZHYRNFVEGLPJQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in human HCT116 cells assessed as phos-histone H3 level by immunofluorescent assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.41, ALogP 4.25, HBA 4, HBD 0, PSA 41.9, QED 0.75
Compound (SMILES): CC(=O)N1N=C(c2cc(F)ccc2F)SC12CCSc1ccccc12
InChIKey: RPCZOKAVJLVTKA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in human HCT116 cells assessed as phos-histone H3 level by immunofluorescent assay
Measurement: EC50 = 3313 nM (pChEMBL 5.480000019073486)
Descriptors: MW 376.45, ALogP 4.57, HBA 4, HBD 0, PSA 32.67, QED 0.73
Compound (SMILES): CC(=O)N1N=C(c2cc(F)ccc2F)SC12CCNc1ccccc12
InChIKey: COOSTJOIJYTLGF-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in human HCT116 cells assessed as phos-histone H3 level by immunofluorescent assay
Measurement: EC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 359.4, ALogP 3.89, HBA 4, HBD 1, PSA 44.7, QED 0.84
Compound (SMILES): CC(=O)N1N=C(c2cc(F)ccc2F)SC12CCN(C)c1ccccc12
InChIKey: RPUYDKPZKMDJFX-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in human HCT116 cells assessed as phos-histone H3 level by immunofluorescent assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.43, ALogP 3.91, HBA 4, HBD 0, PSA 35.91, QED 0.76
Compound (SMILES): CC(=O)N1CCC2(SC(c3cc(F)ccc3F)=NN2C(C)=O)c2ccccc21
InChIKey: KLSJYXRHPFHDGE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in human HCT116 cells assessed as phos-histone H3 level by immunofluorescent assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.44, ALogP 3.83, HBA 4, HBD 0, PSA 52.98, QED 0.73
Compound (SMILES): CCC(=O)N1N=C(c2cc(F)ccc2F)SC12CCOc1ccccc12
InChIKey: MDDQGDJGSXWQBN-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in human HCT116 cells assessed as phos-histone H3 level by immunofluorescent assay
Measurement: EC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 374.41, ALogP 4.25, HBA 4, HBD 0, PSA 41.9, QED 0.79
Compound (SMILES): CC(C)C(=O)N1N=C(c2cc(F)ccc2F)SC12CCOc1ccccc12
InChIKey: YRLNTHMQFJTNJT-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in human HCT116 cells assessed as phos-histone H3 level by immunofluorescent assay
Measurement: EC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 388.44, ALogP 4.49, HBA 4, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): CC(C)(C)C(=O)N1N=C(c2cc(F)ccc2F)SC12CCOc1ccccc12
InChIKey: FIYSRWMQFCJCGA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in human HCT116 cells assessed as phos-histone H3 level by immunofluorescent assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 402.47, ALogP 4.88, HBA 4, HBD 0, PSA 41.9, QED 0.68
Compound (SMILES): O=C(CO)N1N=C(c2cc(F)ccc2F)SC12CCOc1ccccc12
InChIKey: RPYBHCBNJHSWTL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in human HCT116 cells assessed as phos-histone H3 level by immunofluorescent assay
Measurement: EC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 376.38, ALogP 2.83, HBA 5, HBD 1, PSA 62.13, QED 0.88
Compound (SMILES): COCC(=O)N1N=C(c2cc(F)ccc2F)SC12CCOc1ccccc12
InChIKey: QGQBTWIQMUMLAZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in human HCT116 cells assessed as phos-histone H3 level by immunofluorescent assay
Measurement: EC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 390.41, ALogP 3.48, HBA 5, HBD 0, PSA 51.13, QED 0.81
Compound (SMILES): NCC(=O)N1N=C(c2cc(F)ccc2F)SC12CCOc1ccccc12
InChIKey: ABPCWONNNXXDCH-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in human HCT116 cells assessed as phos-histone H3 level by immunofluorescent assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 375.4, ALogP 2.8, HBA 5, HBD 1, PSA 67.92, QED 0.88
Compound (SMILES): NCCC(=O)N1N=C(c2cc(F)ccc2F)SC12CCOc1ccccc12
InChIKey: JEEPQMREUASVEU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in human HCT116 cells assessed as phos-histone H3 level by immunofluorescent assay
Measurement: EC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 389.43, ALogP 3.19, HBA 5, HBD 1, PSA 67.92, QED 0.88
Compound (SMILES): NCCCC(=O)N1N=C(c2cc(F)ccc2F)SC12CCOc1ccccc12
InChIKey: SXZGRKDCSDLPKD-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in human HCT116 cells assessed as phos-histone H3 level by immunofluorescent assay
Measurement: EC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 403.45, ALogP 3.58, HBA 5, HBD 1, PSA 67.92, QED 0.85
Compound (SMILES): CNCCCC(=O)N1N=C(c2cc(F)ccc2F)SC12CCOc1ccccc12
InChIKey: KSHNRZSDLOVYHT-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in human HCT116 cells assessed as phos-histone H3 level by immunofluorescent assay
Measurement: EC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 417.48, ALogP 3.84, HBA 5, HBD 1, PSA 53.93, QED 0.75
Compound (SMILES): CN(C)CCCC(=O)N1N=C(c2cc(F)ccc2F)SC12CCOc1ccccc12
InChIKey: CIJIDZKZWPURHK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in human HCT116 cells assessed as phos-histone H3 level by immunofluorescent assay
Measurement: EC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 431.51, ALogP 4.18, HBA 5, HBD 0, PSA 45.14, QED 0.71