lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CCC(=O)N[C@H](C)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: RPZLXVIQTJNPEY-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 551.66, ALogP 4.4, HBA 7, HBD 1, PSA 100.8, QED 0.33
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(C4CCCC4)n3)c(F)c2)CC1
InChIKey: AHOYJVPDAHEACX-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 553.64, ALogP 4.25, HBA 8, HBD 1, PSA 113.94, QED 0.37
Compound (SMILES): CCc1nc(-c2ccc(OCCCN3CCCN(C(=O)[C@@H](C)NC(=O)c4ccco4)CC3)cc2F)no1
InChIKey: JIOYUZWMHSSLSD-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 513.57, ALogP 3.15, HBA 8, HBD 1, PSA 113.94, QED 0.41
Compound (SMILES): C/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1
InChIKey: FFUBTEITUNMMOK-FOCLMDBBSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 267.36, ALogP 3.13, HBA 4, HBD 0, PSA 30.18, QED 0.7
Compound (SMILES): NC1=NCCCN1
InChIKey: PEHDFSFYZKSKGH-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human Endothelial nitric oxide synthase
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 99.14, ALogP -0.71, HBA 3, HBD 2, PSA 50.41, QED 0.42
Compound (SMILES): NC1=NC(c2cccc(Oc3cccc(C(F)(F)F)c3)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: NQOAVWUDLYOSJF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 459.86, ALogP 5.3, HBA 6, HBD 2, PSA 89.23, QED 0.55
Compound (SMILES): NC1=NC(c2cccc(Oc3cc(Cl)cc(Cl)c3)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: MNCDAFBBQIQRLQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 460.75, ALogP 5.59, HBA 6, HBD 2, PSA 89.23, QED 0.53
Compound (SMILES): Cc1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)s2)o1
InChIKey: LJQZWLHYDKWZIL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity towards human platelet recombinant Prostaglandin G/H synthase 1
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 353.85, ALogP 4.44, HBA 5, HBD 0, PSA 60.17, QED 0.7
Compound (SMILES): CC(C)(C)OCCOc1ccc(-c2nc(-c3cccc(C#N)c3)c[nH]2)cn1
InChIKey: SDXRWXOUFKHXTG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to the human Neuropeptide Y receptor type 5 was determined using [125I]- [PYY] as radioligand
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 362.43, ALogP 4.2, HBA 5, HBD 1, PSA 83.82, QED 0.66
Compound (SMILES): CC(C)c1ccc(C=O)c(O)c1
InChIKey: NSLDZVUVKUIYNL-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate by spectrophotometric analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 164.2, ALogP 2.33, HBA 2, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): COc1ccc(C=O)c(O)c1
InChIKey: WZUODJNEIXSNEU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 300.6 nM (pChEMBL 6.519999980926514)
Descriptors: MW 152.15, ALogP 1.21, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): CN(C)CCSc1nc(-c2ccncc2)cs1
InChIKey: VQVFEOWWKRLYCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human 5-hydroxytryptamine 1A receptor by the displacement of [3H]5-HT radioligand from the cloned receptor expressed in HeLa cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 265.41, ALogP 2.86, HBA 5, HBD 0, PSA 29.02, QED 0.78
Compound (SMILES): N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)c3cc4ccccc4[nH]3)CC1)C2
InChIKey: QCUYPKBVNBHYOZ-RXAXNXDRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 412.54, ALogP 4.73, HBA 3, HBD 2, PSA 71.92, QED 0.64
Compound (SMILES): CN(C)CCSc1nc2ccccc2s1
InChIKey: KMWKXYYYWRNCEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human 5-hydroxytryptamine 1A receptor by the displacement of [3H]5-HT radioligand from the cloned receptor expressed in HeLa cells
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 238.38, ALogP 2.95, HBA 4, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](C(=O)N[C@H]1CNC(=O)C[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](c2cccnc2)NC(=O)[C@H](CCCN=C(N)N)NC1=O)c1cccnc1
InChIKey: FTYFFCITWBQLBZ-GCWQVHQSSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory binding constant for Gonadotropin-releasing hormone receptor
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 1412.02
Compound (SMILES): O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2cnccc2o1
InChIKey: CTFPGRYHAAMXHC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin
Measurement: Ki > 3900 nM (pChEMBL 5.408999919891357)
Descriptors: MW 461.95, ALogP 3.73, HBA 6, HBD 0, PSA 83.72, QED 0.46
Compound (SMILES): O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1nc2cc[nH]cc-2n1
InChIKey: XXSWFEGBSSSQMG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin
Measurement: Ki > 3900 nM (pChEMBL 5.408999919891357)
Descriptors: MW 461.96, ALogP 2.81, HBA 6, HBD 1, PSA 99.26, QED 0.5
Compound (SMILES): COc1ccc(C=O)cc1
InChIKey: ZRSNZINYAWTAHE-UHFFFAOYSA-N
Target: Cytochrome P450 2A5 (SINGLE PROTEIN), Mus musculus
UniProt: P20852
Assay: Inhibitory concentration against mouse cytochrome P450 2A5
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 136.15, ALogP 1.51, HBA 2, HBD 0, PSA 26.3, QED 0.58
Compound (SMILES): CCCCc1ccc(-c2ccc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])cc2)cc1.[K+].[K+].[K+]
InChIKey: MZUUWLQAPQOTAR-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite by liquid scintillation
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 426.47, ALogP 4.41, HBA 3, HBD 3, PSA 111.9, QED 0.38
Compound (SMILES): CC(S)C(=O)NCC(=O)O
InChIKey: YTGJWQPHMWSCST-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist 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 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): Oc1ccc(Cc2nccc3cc(O)c(O)cc23)cc1O
InChIKey: MXQKCNCLQIHHJA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 283.28, ALogP 2.65, HBA 5, HBD 4, PSA 93.81, QED 0.54
Compound (SMILES): N#Cc1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: NVWTWHYQHRAFNN-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the human glucagon receptor (GGR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 339.37, ALogP 5.42, HBA 2, HBD 1, PSA 52.47, QED 0.54
Compound (SMILES): CCOC(=O)c1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: XFJBPPZDGUTGDU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 386.43, ALogP 5.73, HBA 3, HBD 1, PSA 54.98, QED 0.45
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: GSQDVEYSGMKGJU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 359.36, ALogP 5.46, HBA 3, HBD 1, PSA 71.82, QED 0.39
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CCCc1ccc(Oc2cccc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])c2)cc1.[K+].[K+].[K+]
InChIKey: BIIJHFCNRCUXHX-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite by liquid scintillation
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 428.44, ALogP 4.15, HBA 4, HBD 3, PSA 121.13, QED 0.38
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2ccccc2Cc2ccccc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: URICZRVIRBVUTN-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against rat liver microsomal squalene synthase was determined using [3H]FPP as radioligand
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 476.49, ALogP 4.78, HBA 4, HBD 3, PSA 121.13, QED 0.28
Compound (SMILES): CCCOc1ccc(Br)cc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: HHBOWXZOLYQFNY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 467.79, ALogP 7.62, HBA 2, HBD 1, PSA 37.91, QED 0.32
Compound (SMILES): CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1
InChIKey: LCCNCVORNKJIRZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 291.27, ALogP 3.27, HBA 6, HBD 0, PSA 70.83, QED 0.44
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: PGJYWMVUWDKZMU-ORYMTKCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory concentration of compound was determined against hMC4R through displacement of NDP-MSH radioligand using HEK293 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 805.34, ALogP -0.03, HBA 8, HBD 10, PSA 297.46, QED 0.03
Compound (SMILES): CCCOc1cccc(OCCC)c1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: RYGNZEQECYUPSL-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the murine glucagon receptor (GGR) expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 446.98, ALogP 7.64, HBA 3, HBD 1, PSA 47.14, QED 0.29
Compound (SMILES): CC(C)COc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: FFRLVMNTSSMAOD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the human glucagon receptor (GGR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 402.93, ALogP 7.1, HBA 2, HBD 1, PSA 37.91, QED 0.37
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: QALQZIUEBLVALT-YDPTYEFTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory concentration of compound was determined against hMC4R through displacement of NDP-MSH radioligand using HEK293 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 800.92, ALogP -0.68, HBA 9, HBD 10, PSA 306.69, QED 0.03
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: DEKJJIFFJPAHRM-ORYMTKCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory concentration of compound was determined against hMC4R through displacement of NDP-MSH radioligand using HEK293 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 849.79, ALogP 0.08, HBA 8, HBD 10, PSA 297.46, QED 0.03
Compound (SMILES): COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1
InChIKey: RLBIQVVOMOPOHC-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 263.21, ALogP 2.49, HBA 6, HBD 0, PSA 70.83, QED 0.46
Compound (SMILES): CCCNc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: BROAIVAKWDNNHD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the murine glucagon receptor (GGR) expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 387.91, ALogP 6.89, HBA 2, HBD 2, PSA 40.71, QED 0.38
Compound (SMILES): CCc1cc(-c2cc(NC(=O)C3Cc4ccc5ccccc5c4C3)[nH]n2)ccn1
InChIKey: MYKLSWAEPUDUOD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity of compound was determined by its ability to inhibit NPY induced [Ca2+]i increases in CHO cells which expressed the recombinant human Neuropeptide Y receptor type 5
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 382.47, ALogP 4.54, HBA 3, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): COP(=O)(OC)Oc1ccc([N+](=O)[O-])c(C)c1
InChIKey: MJNAIAPNXYJWCT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Laodelphax striatella
UniProt: K4JQ36
Assay: Inhibition of acetylcholinesterase in susceptible Laodelphax striatella (small brown planthopper) homogenate preincubated for 10 min before substrate addition measured after 10 min by Ellman method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 261.17, ALogP 2.68, HBA 6, HBD 0, PSA 87.9, QED 0.46
Compound (SMILES): O=C(O)[C@H]1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1
InChIKey: TXQKSMSLZVKQBI-FQEVSTJZSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 335.45, ALogP 4.31, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): c1ccc(C(OCCC2CCN(Cc3ccc(-c4cccc5ccccc45)cc3)CC2)c2ccccc2)cc1
InChIKey: GRVRNLKREJUWJW-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]- nisoxatine binding to Norepinephrine transporter
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 511.71, ALogP 8.92, HBA 2, HBD 0, PSA 12.47, QED 0.2
Compound (SMILES): CC(C)c1ccc(CN2CCCC(CCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: WZIMAOZBBMLXCC-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]- nisoxatine binding to Norepinephrine transporter
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 427.63, ALogP 7.22, HBA 2, HBD 0, PSA 12.47, QED 0.36
Compound (SMILES): Oc1cccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: SOBPPXGAFPCHFE-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]- nisoxatine binding to Norepinephrine transporter
Measurement: IC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 401.55, ALogP 5.8, HBA 3, HBD 1, PSA 32.7, QED 0.52
Compound (SMILES): c1ccc(CN2CCC(CCNC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: QZYPZMPVLWCVLI-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Affinity at norepinephrine transporter (NET) in rat striatum, using [3H]- nisoxatine as radioligand
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 384.57, ALogP 5.67, HBA 2, HBD 1, PSA 15.27, QED 0.54
Compound (SMILES): c1ccc(C(OCCC2CCN(Cc3ccc(-c4ccc5ccccc5c4)cc3)CC2)c2ccccc2)cc1
InChIKey: RDRBURWAZXJPSR-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]- nisoxatine binding to Norepinephrine transporter
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 511.71, ALogP 8.92, HBA 2, HBD 0, PSA 12.47, QED 0.2
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1csc2ccccc12)C(=O)NCC(N)=O
InChIKey: OTSNJPKIYDJHBN-ZXYZSCNASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory concentration of compound was determined against hMC4R through displacement of NDP-MSH radioligand using HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 787.95, ALogP 0.05, HBA 9, HBD 9, PSA 281.67, QED 0.03
Compound (SMILES): NOCC(=O)O
InChIKey: NQRKYASMKDDGHT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 91.07, ALogP -1.04, HBA 3, HBD 2, PSA 72.55, QED 0.43
Compound (SMILES): Cc1cccc(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)c1C
InChIKey: ROIODKFPKIFWND-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in CHO cells after 1.5 hrs by microbeta counting method
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 407.56, ALogP 4.17, HBA 4, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): O=C(NCCCCCCNC(=O)ON=C1CCCCC1)ON=C1CCCCC1
InChIKey: RXSVYGIGWRDVQC-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human C-terminal HA-tagged DAGLalpha expressed in HEK293F cell membrane fractions using PNP butyrate as substrate by colorimetric surrogate substrate assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.52, ALogP 4.64, HBA 6, HBD 2, PSA 101.38, QED 0.34
Compound (SMILES): N#Cc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1
InChIKey: VTESYDIGEMNUCI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in CHO cells after 1.5 hrs by microbeta counting method
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 404.51, ALogP 3.42, HBA 5, HBD 1, PSA 68.6, QED 0.72
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4cccc5ccccc45)CC3)cc12
InChIKey: FYCXANKHKYEXTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1A receptor was determined
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 428.54, ALogP 3.55, HBA 4, HBD 2, PSA 74.59, QED 0.49
Compound (SMILES): CC#Cc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: AIFHDJKXLWJZQA-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]- nisoxatine binding to Norepinephrine transporter
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 423.6, ALogP 6.47, HBA 2, HBD 0, PSA 12.47, QED 0.39
Compound (SMILES): C=Cc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: HWRVHTODBCXJNV-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]- nisoxatine binding to Norepinephrine transporter
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 411.59, ALogP 6.74, HBA 2, HBD 0, PSA 12.47, QED 0.39
Compound (SMILES): C=C(C)c1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: CBTZWAGMSGXAIF-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]- nisoxatine binding to Norepinephrine transporter
Measurement: IC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 425.62, ALogP 7.13, HBA 2, HBD 0, PSA 12.47, QED 0.36
Compound (SMILES): Oc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: NCUBJFKKBSKXFS-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]- nisoxatine binding to Norepinephrine transporter
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 401.55, ALogP 5.8, HBA 3, HBD 1, PSA 32.7, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1
InChIKey: HVSUPPZVIPTMEM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin recruitment at 6 uM after 18 hrs by luminescence assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 409.53, ALogP 3.56, HBA 5, HBD 1, PSA 54.04, QED 0.68
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(C)C(=O)NCCO
InChIKey: POPPPMLPRVFFPI-ZKWNWVNESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against the cannabinoid receptor (experiment 2)
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 361.57, ALogP 5.49, HBA 2, HBD 2, PSA 49.33, QED 0.28
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1
InChIKey: LAUHOTTZDXINOP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in CHO cells after 1.5 hrs by microbeta counting method
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 423.56, ALogP 3.95, HBA 5, HBD 1, PSA 54.04, QED 0.62
Compound (SMILES): Cc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1
InChIKey: UYNUCJCNGKHTNG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in CHO cells after 1.5 hrs by microbeta counting method
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 393.53, ALogP 3.86, HBA 4, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4ccccc4F)CC3)cc2N1
InChIKey: BWVZMXRKTJNRCJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in CHO cells after 1.5 hrs by microbeta counting method
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 397.49, ALogP 3.69, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4ccccc4)CC3)cc2N1
InChIKey: USIMZAIRLDAIQJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in CHO cells after 1.5 hrs by microbeta counting method
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 379.5, ALogP 3.55, HBA 4, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): COc1cccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCN)c4c3)CC2)c1
InChIKey: JXZFKONVCRZNRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1A receptor was determined
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 408.5, ALogP 2.41, HBA 5, HBD 2, PSA 83.82, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(NNCc2cc(=O)oc3cc(Cl)ccc23)cc1
InChIKey: AJXFQQIEQSEZCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine Carbonic anhydrase IV determined by esterase method
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 379.83, ALogP 2.21, HBA 6, HBD 3, PSA 114.43, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cc(=O)oc3cc(Cl)ccc23)c(F)c1
InChIKey: ABBAEWHQQIOXTG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine Carbonic anhydrase IV determined by esterase method
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 382.8, ALogP 2.85, HBA 5, HBD 2, PSA 102.4, QED 0.68
Compound (SMILES): NS(=O)(=O)c1cccc(NCc2cc(=O)oc3cc(Cl)ccc23)c1
InChIKey: FALDRASOKSODBF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine Carbonic anhydrase IV determined by esterase method
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 364.81, ALogP 2.71, HBA 5, HBD 2, PSA 102.4, QED 0.69
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNCc2cc(=O)oc3cc(Cl)ccc23)s1
InChIKey: HTCXYVHODSQMOP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine Carbonic anhydrase IV determined by esterase method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 443.89, ALogP 1.06, HBA 9, HBD 3, PSA 157.28, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(CNCc2cc(=O)oc3cc(Cl)ccc23)cc1
InChIKey: JWMIBMZGDWATEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine Carbonic anhydrase IV determined by esterase method
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 378.84, ALogP 2.38, HBA 5, HBD 2, PSA 102.4, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cc(=O)oc3cc(Cl)ccc23)c(Br)c1
InChIKey: RKLWMCZBLWNDDT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine Carbonic anhydrase IV determined by esterase method
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 443.71, ALogP 3.47, HBA 5, HBD 2, PSA 102.4, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cc(=O)oc3cc(Cl)ccc23)c(Cl)c1
InChIKey: ANVRZEGNTAGLOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine Carbonic anhydrase IV determined by esterase method
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 399.25, ALogP 3.36, HBA 5, HBD 2, PSA 102.4, QED 0.66
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N\Cc1cc(=O)oc2cc(Cl)ccc12
InChIKey: OJIHLNZBFOHKCT-VBKFSLOCSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine Carbonic anhydrase IV determined by esterase method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 386.84, ALogP 0.99, HBA 8, HBD 1, PSA 120.55, QED 0.67
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: SSAVQTWNFLPIDN-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 547.59, ALogP 3.87, HBA 8, HBD 1, PSA 113.94, QED 0.3
Compound (SMILES): CCN(Cc1cc(=O)oc2cc(Cl)ccc12)C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: FLRZXQXHDBGMRH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine Carbonic anhydrase IV determined by esterase method
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 517.05, ALogP 3.28, HBA 8, HBD 1, PSA 127.75, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cc(=O)oc3cc(Cl)ccc23)c(I)c1
InChIKey: WBAAEKFWZUIPLM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine Carbonic anhydrase IV determined by esterase method
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 490.71, ALogP 3.31, HBA 5, HBD 2, PSA 102.4, QED 0.43
Compound (SMILES): NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(NCc3cc(=O)oc4cc(Cl)ccc34)cc2)c1
InChIKey: CWWNTMKCOPSSCO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine Carbonic anhydrase IV determined by esterase method
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 519.99, ALogP 3.51, HBA 7, HBD 3, PSA 148.57, QED 0.32
Compound (SMILES): Oc1ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2n1
InChIKey: CDONPRYEWWPREK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in CHO cells after 1.5 hrs by microbeta counting method
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 446.38, ALogP 5.23, HBA 5, HBD 1, PSA 48.83, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NCc3cc(=O)oc4cc(Cl)ccc34)cc2)cc1
InChIKey: UYFOIGGSIBWQGC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine Carbonic anhydrase IV determined by esterase method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 519.99, ALogP 3.51, HBA 7, HBD 3, PSA 148.57, QED 0.32
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N\S(=O)(=O)c1ccc(NCc2cc(=O)oc3cc(Cl)ccc23)cc1
InChIKey: HRVAZKKEGJGZOW-MOHJPFBDSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine Carbonic anhydrase IV determined by esterase method
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 542.02, ALogP 1.79, HBA 10, HBD 2, PSA 166.72, QED 0.35
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NCc3cc(=O)oc4cc(Cl)ccc34)cc2)s1
InChIKey: JEPQZPNWWIREEX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine Carbonic anhydrase IV determined by esterase method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 527.99, ALogP 2.36, HBA 10, HBD 3, PSA 174.35, QED 0.3
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC(=O)O
InChIKey: YLEARPUNMCCKMP-DOFZRALJSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 361.53, ALogP 5.33, HBA 2, HBD 2, PSA 66.4, QED 0.29
Compound (SMILES): NC1=NCCCO1
InChIKey: VPVZSRIIAONGMU-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human Neuronal nitric oxide synthase
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 100.12, ALogP -0.28, HBA 3, HBD 1, PSA 47.61, QED 0.45
Compound (SMILES): N=C(N)N(CCC[C@H](N)C(=O)O)[N+](=O)[O-]
InChIKey: ZXGQUZOHXHNDPE-BYPYZUCNSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human Neuronal nitric oxide synthase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 219.2, ALogP -1.43, HBA 5, HBD 4, PSA 159.57, QED 0.18
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccccc1NCc1cc(=O)oc2cc(Cl)ccc12
InChIKey: BSYZJRHMVAGCGN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine Carbonic anhydrase IV determined by esterase method
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 364.81, ALogP 2.71, HBA 5, HBD 2, PSA 102.4, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cc(=O)oc3cc(Cl)ccc23)cc1
InChIKey: QRIOKEQMTYUQCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine Carbonic anhydrase IV determined by esterase method
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 364.81, ALogP 2.71, HBA 5, HBD 2, PSA 102.4, QED 0.69
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4ccccc4Cl)CC3)cc2N1
InChIKey: YZWZYPOWFMWSAH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in CHO cells after 1.5 hrs by microbeta counting method
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 413.95, ALogP 4.21, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCc1ccc(C(=O)O)cc1
InChIKey: DMYQQPUOQMOFJU-RPBOFIJWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Activity against human stromelysin (MMP-3).
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 545.59, ALogP 3.3, HBA 6, HBD 4, PSA 153.11, QED 0.25
Compound (SMILES): Cn1c2c(c3ccccc31)C(=O)C(CN1CCC(C(=O)c3ccc(F)cc3)CC1)CC2
InChIKey: QVVCROYVEPNUOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Antagonism of 5-HT2A receptor of rat tail artery
Measurement: Kd = 0.6166 nM (pChEMBL 9.210000038146973)
Descriptors: MW 418.51, ALogP 4.66, HBA 4, HBD 0, PSA 42.31, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2cc(=O)oc3cc(Cl)ccc23)cc1
InChIKey: SGZAPZZACULLGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine Carbonic anhydrase IV determined by esterase method
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 392.86, ALogP 2.43, HBA 5, HBD 2, PSA 102.4, QED 0.5
Compound (SMILES): NS(=O)(=O)c1nnc(NN2C(=O)c3cccnc3C2=O)s1
InChIKey: LZESFUBKTSVDDD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine Carbonic anhydrase IV determined by esterase method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 326.32, ALogP -0.8, HBA 9, HBD 2, PSA 148.24, QED 0.7
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NCc2cc(=O)oc3cc(Cl)ccc23)cc1Cl
InChIKey: AJSYJBAIWGZFQK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine Carbonic anhydrase IV determined by esterase method
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 478.34, ALogP 2.01, HBA 7, HBD 3, PSA 162.56, QED 0.47
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NCc2cc(=O)oc3cc(Cl)ccc23)c(Cl)c1Cl
InChIKey: MLEBIRVQFXPOAF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine Carbonic anhydrase IV determined by esterase method
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 512.78, ALogP 2.66, HBA 7, HBD 3, PSA 162.56, QED 0.44
Compound (SMILES): NC(Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: WTDRDQBEARUVNC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 197.19, ALogP 0.05, HBA 4, HBD 4, PSA 103.78, QED 0.51
Compound (SMILES): Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCOC(=O)c2ccccc2)n1
InChIKey: TYRQFXXHSFDACD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 382.85, ALogP 3.75, HBA 6, HBD 2, PSA 104.12, QED 0.5
Compound (SMILES): O=c1oc(-c2ccccc2I)nc2cccc(Cl)c12
InChIKey: ZVGOSDYEZKTSSK-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibitory activity against C1r serine protease
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 383.57, ALogP 4.11, HBA 3, HBD 0, PSA 43.1, QED 0.59
Compound (SMILES): CCCOc1ccc2c(c1)C(=O)N(CC[C@@H](N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC)C(=O)O)C2=O
InChIKey: FRRDNYNCIZOSSI-ZNZIZOMTSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Activity against human stromelysin (MMP-3).
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 580.68, ALogP 2.39, HBA 7, HBD 4, PSA 154.14, QED 0.22
Compound (SMILES): NS(=O)(=O)c1nnc(NCc2cc(=O)oc3cc(Cl)ccc23)s1
InChIKey: GKSHXHOOVHLDDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine Carbonic anhydrase IV determined by esterase method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 372.82, ALogP 1.56, HBA 8, HBD 2, PSA 128.18, QED 0.66
Compound (SMILES): Nc1nc(N)c(-c2ccccc2)c(CCCOC(=O)c2ccccc2)n1
InChIKey: XTKDYHQTGMASTI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 348.41, ALogP 3.1, HBA 6, HBD 2, PSA 104.12, QED 0.52
Compound (SMILES): CNNCc1ccc(C(=O)NC(C)C)cc1
InChIKey: CPTBDICYNRMXFX-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 221.3, ALogP 1.05, HBA 3, HBD 3, PSA 53.16, QED 0.65
Compound (SMILES): O=c1oc(-c2ccccc2C(F)(F)F)nc2ccccc12
InChIKey: RNOPBQIFBZWZFH-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibitory activity against C1r serine protease
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 291.23, ALogP 3.87, HBA 3, HBD 0, PSA 43.1, QED 0.68
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCn1c(=O)c2cc3c(=O)[nH]c(=O)c3cc2c1=O)C(=O)O
InChIKey: DXBIPBLPCDPKOH-VJBWXMMDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Activity against human stromelysin (MMP-3).
Measurement: IC50 = 2169 nM (pChEMBL 5.659999847412109)
Descriptors: MW 591.62, ALogP -0.24, HBA 9, HBD 5, PSA 196.53, QED 0.14
Compound (SMILES): O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2cnccc2n1CCO
InChIKey: NZNFLUOJACWZKX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity of compound toward human Coagulation factor X was evaluated
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 505.02, ALogP 2.93, HBA 7, HBD 1, PSA 95.74, QED 0.44
Compound (SMILES): O=c1oc(-c2ccccc2[N+](=O)[O-])nc2ccccc12
InChIKey: DWCFIKGNUJGZBZ-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibitory activity against C1r serine protease
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 268.23, ALogP 2.76, HBA 5, HBD 0, PSA 86.24, QED 0.53
Compound (SMILES): CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O
InChIKey: XRAGTWOVABKXJS-SGNDLWITSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Activity against human stromelysin (MMP-3).
Measurement: IC50 = 1303 nM (pChEMBL 5.880000114440918)
Descriptors: MW 538.65, ALogP 2.56, HBA 6, HBD 4, PSA 144.91, QED 0.29
Compound (SMILES): O=C(O)c1ccc(-c2cc3cccnc3c(-c3cccc(Cl)c3)n2)cc1
InChIKey: WYEOCWCFOOXSMR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibitory activity against Phosphodiesterase 4C (PDE4C) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 360.8, ALogP 5.32, HBA 3, HBD 1, PSA 63.08, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSCCCc1ccccc1
InChIKey: BVJMYPXCAYDMBJ-KYJUHHDHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human Cathepsin L
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 560.76, ALogP 5.99, HBA 5, HBD 2, PSA 84.5, QED 0.21
Compound (SMILES): CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: USSIQXCVUWKGNF-KRWDZBQOSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14957
Assay: Antagonist activity at GluN1/GluN2C receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 309.45, ALogP 4.29, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CN1CCN(C(=O)c2cc3cccnc3c(-c3cccc([N+](=O)[O-])c3)n2)CC1
InChIKey: ODTOBENNZQIDCO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibitory activity against Phosphodiesterase 4C (PDE4C) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.4, ALogP 2.59, HBA 6, HBD 0, PSA 92.47, QED 0.51
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nccc3cccnc23)c1
InChIKey: OMRFTRYPQRVACI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibitory activity against Phosphodiesterase 4C (PDE4C) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.25, ALogP 3.21, HBA 4, HBD 0, PSA 68.92, QED 0.52
Compound (SMILES): N#Cc1cccc(-c2nc(-c3ccc(C(=O)O)cc3)cc3cccnc23)c1
InChIKey: HDSKSSPIAVPTNS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibitory activity against Phosphodiesterase 4C (PDE4C) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 351.37, ALogP 4.53, HBA 4, HBD 1, PSA 86.87, QED 0.59
Compound (SMILES): NC1=NC(c2cccc(Oc3ccccc3)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: HEARZUMQNUJZRL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 391.86, ALogP 4.28, HBA 6, HBD 2, PSA 89.23, QED 0.69
Compound (SMILES): Cc1ccccc1-c1cc2cccnc2c(-c2cccc([N+](=O)[O-])c2)n1
InChIKey: BMEOUAVDMLIXQF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibitory activity against Phosphodiesterase 4C (PDE4C) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.37, ALogP 5.18, HBA 4, HBD 0, PSA 68.92, QED 0.38
Compound (SMILES): O=c1oc(Cc2ccccc2I)nc2ccccc12
InChIKey: PNXOPVCYIODAON-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibitory activity against C1r serine protease
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.15, ALogP 3.38, HBA 3, HBD 0, PSA 43.1, QED 0.66
Compound (SMILES): COc1cc2nc(-c3ccccc3I)oc(=O)c2cc1OC
InChIKey: HKRJBRGRGFMQJI-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: KLK7 Assay: Materials: Recombinant human KLK7, Substrate S-2586 (Chromogenics, cat. no. 820894) KLK7 activity was determined at 37° C. in 10 mM Na phosphate pH 7.2, 0.5 M NaCl, with final concentrations of 2.5 ug/ml (100 nM) of KLK7, 1.0 mM substrate, 5% DMSO in the presence of 0 uM, 0.1 uM, 0.5 uM, 1.0 uM and 5 uM of inhibitor, in 96 well plates by measuring absorbance at 405 nm in a plate reader (Spectramax).
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 409.18, ALogP 3.48, HBA 5, HBD 0, PSA 61.56, QED 0.62
Compound (SMILES): NC1=NC(c2cccc(Oc3ccccc3)c2)N(c2ccc(Cl)cc2)C(N)=N1
InChIKey: YDXKQVGSUIURRL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 391.86, ALogP 4.28, HBA 6, HBD 2, PSA 89.23, QED 0.69