lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCOc1ccc(C2N=C(N)N=C(N)N2c2cccc(Cl)c2)cc1
InChIKey: KNQLUUYDCOXNAX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (A16V+S108T DHFR) of Plasmodium falciparum.
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 357.85, ALogP 3.28, HBA 6, HBD 2, PSA 89.23, QED 0.86
Compound (SMILES): NC1=NC(c2cccc(Oc3ccc(Cl)cc3)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: FWBIMLMZISAUKA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (A16V+S108T DHFR) of Plasmodium falciparum.
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 426.31, ALogP 4.93, HBA 6, HBD 2, PSA 89.23, QED 0.62
Compound (SMILES): CC(=O)OCCCc1nc(N)nc(N)c1-c1cccc(Cl)c1
InChIKey: YRAOVTHKXFGTRW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase wild type (TM4/8.2)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 320.78, ALogP 2.46, HBA 6, HBD 2, PSA 104.12, QED 0.65
Compound (SMILES): NC1=NC(c2cccc(OCCCOc3cc(Cl)c(Cl)cc3Cl)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: JGKAPLMXNSTCCA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (A16V+S108T DHFR) of Plasmodium falciparum.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 553.28, ALogP 6.3, HBA 7, HBD 2, PSA 98.46, QED 0.25
Compound (SMILES): CCCCCCCC1N=C(N)N=C(N)N1c1cccc(Cl)c1
InChIKey: INPCCFXNOLNBBO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (A16V+S108T DHFR) of Plasmodium falciparum.
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 321.86, ALogP 3.48, HBA 5, HBD 2, PSA 80, QED 0.75
Compound (SMILES): CS(=O)(=O)Oc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccc(F)cc3)CC1)C2
InChIKey: WUACSCWYLJHDBV-HNNHSTSXSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Evaluated for the binding affinity to 5-hydroxytryptamine 1B receptor
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 486.61, ALogP 4.26, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1
InChIKey: CJBJHOAVZSMMDJ-HEXNFIEUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV1 protease D30N
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 547.67, ALogP 2.38, HBA 8, HBD 3, PSA 140.42, QED 0.36
Compound (SMILES): CCCCCCC1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1
InChIKey: VSXVVMCROPSSBG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (A16V+S108T DHFR) of Plasmodium falciparum.
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 321.86, ALogP 3.48, HBA 5, HBD 2, PSA 80, QED 0.79
Compound (SMILES): CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C
InChIKey: ZULJGOSFKWFVRX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 269.39, ALogP 0.84, HBA 3, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): CC(C)(Oc1ccc(Br)cc1)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: HCFZUTSDEMKXQB-ARJAWSKDSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.39, ALogP 5.54, HBA 5, HBD 1, PSA 77.88, QED 0.47
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1
InChIKey: KFHYZKCRXNRKRC-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity for rat histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 330.43, ALogP 5, HBA 3, HBD 0, PSA 40.17, QED 0.68
Compound (SMILES): Cc1ccc(OC(C)(C)C2OCC(C/C=C\CCC(=O)O)C(c3cccnc3)O2)c([N+](=O)[O-])c1
InChIKey: VGBBXLWOWUXXFE-PLNGDYQASA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: In vitro inhibition of Prostaglandin I2 synthase from human blood platelet microsomes
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 470.52, ALogP 5, HBA 7, HBD 1, PSA 121.02, QED 0.29
Compound (SMILES): CC(C)CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12)C(O)C(=O)OC(C)C
InChIKey: LAQXJGUAIIHFMN-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against human renin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 649.79, ALogP 2.54, HBA 8, HBD 4, PSA 162.95, QED 0.18
Compound (SMILES): C[C@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(C[C@H]4COC(=O)N4)cc23)C1)c1ccccc1
InChIKey: IKUAJUBZHRXQPW-PTLVVNQVSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Affinity of compound towards 5-hydroxytryptamine 1B receptor was evaluated using radioligand binding technique
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 446.6, ALogP 4.03, HBA 4, HBD 3, PSA 69.39, QED 0.46
Compound (SMILES): O=C1N[C@@H](Cc2ccc3[nH]cc(CCN4CC[C@@H](CNCc5ccccc5)C4)c3c2)CO1
InChIKey: DZFRWAZJFQMVAM-GMAHTHKFSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Affinity of compound towards 5-hydroxytryptamine 1B receptor was evaluated using radioligand binding technique
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 432.57, ALogP 3.47, HBA 4, HBD 3, PSA 69.39, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1
InChIKey: MIQPIUSUKVNLNT-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of S-COMT in Wistar rat liver assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate and SAM measured after 5 mins by chromatographic analysis
Measurement: IC50 = 30.59 nM (pChEMBL 7.510000228881836)
Descriptors: MW 273.24, ALogP 2.55, HBA 5, HBD 2, PSA 100.67, QED 0.39
Compound (SMILES): CNCCc1c[nH]c2ccccc12
InChIKey: NCIKQJBVUNUXLW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Induction of DAT-mediated dopamine release in rat brain synaptosomes by [3H]DA release assay
Measurement: EC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 174.25, ALogP 1.93, HBA 1, HBD 2, PSA 27.82, QED 0.73
Compound (SMILES): CNS(=O)(=O)Cc1ccc2[nH]cc(CCN3CC[C@@H](CNCc4ccccc4)C3)c2c1
InChIKey: MGCUTECDFDAQCK-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Affinity of compound towards 5-hydroxytryptamine 1B receptor was evaluated using radioligand binding technique
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 440.61, ALogP 2.87, HBA 4, HBD 3, PSA 77.23, QED 0.45
Compound (SMILES): NNCc1cccc(O)c1
InChIKey: OFKWWALNMPEOSZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 138.17, ALogP 0.36, HBA 3, HBD 3, PSA 58.28, QED 0.41
Compound (SMILES): N=C(N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1
InChIKey: FJIBYMWCVCRSIO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin obtained from human purified enzymes
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 545.59, ALogP 1.47, HBA 10, HBD 4, PSA 204.32, QED 0.19
Compound (SMILES): Nc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: VQAXRPAGHNBDHU-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 254.25, ALogP 2.72, HBA 4, HBD 2, PSA 97.84, QED 0.42
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(F)c2)C[C@H]1C
InChIKey: CUYUGMHVGXPLGA-YZIHRLCOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity was evaluated in guinea pig ileum (GPI) preparations at Opioid receptor mu 1
Measurement: IC50 = 2596 nM (pChEMBL 5.590000152587891)
Descriptors: MW 437.6, ALogP 4.98, HBA 3, HBD 0, PSA 26.79, QED 0.55
Compound (SMILES): COC(=O)C(O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)NCCc1ccccc1)Cc1cccc2ccccc12
InChIKey: UQUFRFSCUYVXBM-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory concentration was measured against plasma renin from rat
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 655.8, ALogP 3.26, HBA 7, HBD 5, PSA 162.51, QED 0.11
Compound (SMILES): O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12
InChIKey: CZTQZXZIADLWOZ-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.5, ALogP -0.32, HBA 6, HBD 1, PSA 93.42, QED 0.52
Compound (SMILES): Oc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc1
InChIKey: RSYUFYQTACJFML-UKRRQHHQSA-N
Target: Synaptojanin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43426
Assay: Inhibition of C-Myc/DDK-tagged human recombinant SYNJ1 expressed in HEK293T cells assessed as reduction in 5'-phosphatase activity incubated for 8 mins using fluorescently-labeled PI(3,4)P2 probe and Tapp1 PH-domain as detector protein by fluorescence polarization competitive assay
Measurement: IC50 <= 15900 nM (pChEMBL 4.798999786376953)
Descriptors: MW 274.27, ALogP 1.84, HBA 5, HBD 4, PSA 90.15, QED 0.64
Compound (SMILES): CCN(CC(=O)NO)C(=O)C1CCCCC1C(=O)O
InChIKey: HFYNEGDIVGRLAN-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against rat serum angiotensin I converting enzyme using hippuryl-glycyl-glycine as substrate
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 272.3, ALogP 0.23, HBA 4, HBD 3, PSA 106.94, QED 0.49
Compound (SMILES): NC(=O)[C@@H]1C[C@@H](NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])CN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SNMRTURMRZKVDV-NLELQJKNSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Binding affinity towards inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 330.35, ALogP -3.48, HBA 7, HBD 6, PSA 203.79, QED 0.09
Compound (SMILES): CN(CC(=O)NO)C(=O)C1CCCCC1C(=O)O
InChIKey: QKIVRALZQSUWHH-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against rat serum angiotensin I converting enzyme using hippuryl-glycyl-glycine as substrate
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 258.27, ALogP -0.16, HBA 4, HBD 3, PSA 106.94, QED 0.48
Compound (SMILES): CCCCCCC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1
InChIKey: AEMREVUQYDCWAW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase wild type (TM4/8.2)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 321.86, ALogP 3.48, HBA 5, HBD 2, PSA 80, QED 0.79
Compound (SMILES): CCCC1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1
InChIKey: SKJYINOHXUZOKK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase wild type (TM4/8.2)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 279.78, ALogP 2.31, HBA 5, HBD 2, PSA 80, QED 0.89
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)N1CCCC1c1cccnc1
InChIKey: GSCAICSUTUHIKD-JZGSEIKYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Activity against human stromelysin (MMP-3).
Measurement: IC50 = 4084 nM (pChEMBL 5.389999866485596)
Descriptors: MW 542.64, ALogP 4.04, HBA 6, HBD 2, PSA 119.91, QED 0.37
Compound (SMILES): Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCOC(=O)OCc2ccccc2)n1
InChIKey: JRNLGRIRDACEEA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase N51I/C59R/S108N (W2)
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 412.88, ALogP 4.25, HBA 7, HBD 2, PSA 113.35, QED 0.44
Compound (SMILES): CN(C)CCSc1cccc(Br)n1
InChIKey: ONJJIEKDZQAGJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampus
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 261.19, ALogP 2.5, HBA 3, HBD 0, PSA 16.13, QED 0.61
Compound (SMILES): CN(C)CCSc1cccc(-c2ccccc2)n1
InChIKey: KYRANNSMDBEVPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampus
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 258.39, ALogP 3.4, HBA 3, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): CCCc1c(OCCCCc2nnn[nH]2)ccc(C(C)=O)c1O
InChIKey: MWYHLEQJTQJHSS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of 5-HETE production in isolated rat polymorphonuclear leukocytes (PMNs)
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 318.38, ALogP 2.46, HBA 6, HBD 2, PSA 100.99, QED 0.54
Compound (SMILES): Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCO)n1
InChIKey: URNIAKXYUQJBFB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase N51I/C59R/S108N (W2)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 278.74, ALogP 1.89, HBA 5, HBD 3, PSA 98.05, QED 0.79
Compound (SMILES): NC1=NC(c2cccc(Oc3ccc(Cl)cc3)c2)N(c2ccc(Cl)cc2)C(N)=N1
InChIKey: XUIBIPYYOOBIOH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase wild type (TM4/8.2)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 426.31, ALogP 4.93, HBA 6, HBD 2, PSA 89.23, QED 0.62
Compound (SMILES): NC1=NC(c2cccc(OCc3ccccc3)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: JQLXDOJOBIARNA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase wild type (TM4/8.2)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 405.89, ALogP 4.07, HBA 6, HBD 2, PSA 89.23, QED 0.67
Compound (SMILES): O=c1oc(-c2ccccc2Br)nc2ccccc12
InChIKey: RYRROGBSEYPKTN-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  16100 nM (pChEMBL 4.793000221252441)
Descriptors: MW 302.13, ALogP 3.62, HBA 3, HBD 0, PSA 43.1, QED 0.69
Compound (SMILES): CCCOc1ccc(C2N=C(N)N=C(N)N2c2cccc(Cl)c2)cc1
InChIKey: KNQLUUYDCOXNAX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase wild type (TM4/8.2)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 357.85, ALogP 3.28, HBA 6, HBD 2, PSA 89.23, QED 0.86
Compound (SMILES): NC1=NC(c2cccc(Oc3ccc(Cl)cc3)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: FWBIMLMZISAUKA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase wild type (TM4/8.2)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 426.31, ALogP 4.93, HBA 6, HBD 2, PSA 89.23, QED 0.62
Compound (SMILES): CC(=O)OCCCc1nc(N)nc(N)c1-c1cccc(Cl)c1
InChIKey: YRAOVTHKXFGTRW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase N51I/C59R/S108N (W2)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 320.78, ALogP 2.46, HBA 6, HBD 2, PSA 104.12, QED 0.65
Compound (SMILES): NC1=NC(c2cccc(OCCCOc3cc(Cl)c(Cl)cc3Cl)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: JGKAPLMXNSTCCA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase wild type (TM4/8.2)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 553.28, ALogP 6.3, HBA 7, HBD 2, PSA 98.46, QED 0.25
Compound (SMILES): CCCCCCCC1N=C(N)N=C(N)N1c1cccc(Cl)c1
InChIKey: INPCCFXNOLNBBO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase wild type (TM4/8.2)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 321.86, ALogP 3.48, HBA 5, HBD 2, PSA 80, QED 0.75
Compound (SMILES): CS(=O)(=O)Oc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccc(F)cc3)CC1)C2
InChIKey: WUACSCWYLJHDBV-HNNHSTSXSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Evaluated for the binding affinity towards 5-hydroxytryptamine 2A receptor
Measurement: Ki < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 486.61, ALogP 4.26, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1
InChIKey: CJBJHOAVZSMMDJ-HEXNFIEUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV1 protease I50V
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 547.67, ALogP 2.38, HBA 8, HBD 3, PSA 140.42, QED 0.36
Compound (SMILES): CCCCCCC1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1
InChIKey: VSXVVMCROPSSBG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase wild type (TM4/8.2)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 321.86, ALogP 3.48, HBA 5, HBD 2, PSA 80, QED 0.79
Compound (SMILES): CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C
InChIKey: ZULJGOSFKWFVRX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 269.39, ALogP 0.84, HBA 3, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): CC(C)(Oc1ccc(Br)cc1)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: HCFZUTSDEMKXQB-ARJAWSKDSA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: In vitro inhibition of Prostaglandin I2 synthase from human blood platelet microsomes
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 490.39, ALogP 5.54, HBA 5, HBD 1, PSA 77.88, QED 0.47
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1
InChIKey: KFHYZKCRXNRKRC-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 330.43, ALogP 5, HBA 3, HBD 0, PSA 40.17, QED 0.68
Compound (SMILES): C[C@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(C[C@H]4COC(=O)N4)cc23)C1)c1ccccc1
InChIKey: IKUAJUBZHRXQPW-PTLVVNQVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity of compound towards 5-hydroxytryptamine 1A receptor was evaluated using radioligand binding technique
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 446.6, ALogP 4.03, HBA 4, HBD 3, PSA 69.39, QED 0.46
Compound (SMILES): O=C1N[C@@H](Cc2ccc3[nH]cc(CCN4CC[C@@H](CNCc5ccccc5)C4)c3c2)CO1
InChIKey: DZFRWAZJFQMVAM-GMAHTHKFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity of compound towards 5-hydroxytryptamine 1A receptor was evaluated using radioligand binding technique
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 432.57, ALogP 3.47, HBA 4, HBD 3, PSA 69.39, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1
InChIKey: MIQPIUSUKVNLNT-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate and SAM measured after 15 mins by chromatographic analysis
Measurement: IC50 = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 273.24, ALogP 2.55, HBA 5, HBD 2, PSA 100.67, QED 0.39
Compound (SMILES): CNCCc1c[nH]c2ccccc12
InChIKey: NCIKQJBVUNUXLW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Induction of 5-HTT-mediated 5-HT release in rat brain synaptosomes by [3H]5-HT release assay
Measurement: EC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 174.25, ALogP 1.93, HBA 1, HBD 2, PSA 27.82, QED 0.73
Compound (SMILES): CNS(=O)(=O)Cc1ccc2[nH]cc(CCN3CC[C@@H](CNCc4ccccc4)C3)c2c1
InChIKey: MGCUTECDFDAQCK-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity of compound towards 5-hydroxytryptamine 1A receptor was evaluated using radioligand binding technique
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 440.61, ALogP 2.87, HBA 4, HBD 3, PSA 77.23, QED 0.45
Compound (SMILES): NNCc1cccc(O)c1
InChIKey: OFKWWALNMPEOSZ-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 138.17, ALogP 0.36, HBA 3, HBD 3, PSA 58.28, QED 0.41
Compound (SMILES): N=C(N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1
InChIKey: FJIBYMWCVCRSIO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 545.59, ALogP 1.47, HBA 10, HBD 4, PSA 204.32, QED 0.19
Compound (SMILES): Nc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: VQAXRPAGHNBDHU-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 254.25, ALogP 2.72, HBA 4, HBD 2, PSA 97.84, QED 0.42
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(F)c2)C[C@H]1C
InChIKey: CUYUGMHVGXPLGA-YZIHRLCOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity was evaluated in mouse vas deferens (MVD) preparations at Opioid receptor delta 1
Measurement: IC50 = 9.77 nM (pChEMBL 8.010000228881836)
Descriptors: MW 437.6, ALogP 4.98, HBA 3, HBD 0, PSA 26.79, QED 0.55
Compound (SMILES): O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12
InChIKey: CZTQZXZIADLWOZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.5, ALogP -0.32, HBA 6, HBD 1, PSA 93.42, QED 0.52
Compound (SMILES): CCN(CC(=O)NO)C(=O)C1CCCCC1C(=O)O
InChIKey: HFYNEGDIVGRLAN-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against rat serum angiotensin I converting enzyme using hippuryl-glycyl-glycine as substrate
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 272.3, ALogP 0.23, HBA 4, HBD 3, PSA 106.94, QED 0.49
Compound (SMILES): NC(=O)[C@@H]1C[C@@H](NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])CN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SNMRTURMRZKVDV-NLELQJKNSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Binding affinity towards endothelial nitric oxide synthase (eNOS)
Measurement: Ki = 128000 nM (pChEMBL 3.890000104904175)
Descriptors: MW 330.35, ALogP -3.48, HBA 7, HBD 6, PSA 203.79, QED 0.09
Compound (SMILES): CN(CC(=O)NO)C(=O)C1CCCCC1C(=O)O
InChIKey: QKIVRALZQSUWHH-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against rat serum angiotensin I converting enzyme using hippuryl-glycyl-glycine as substrate
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 258.27, ALogP -0.16, HBA 4, HBD 3, PSA 106.94, QED 0.48
Compound (SMILES): CCCCCCC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1
InChIKey: AEMREVUQYDCWAW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase A16V/S108T (T9/94RC17) mutant
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 321.86, ALogP 3.48, HBA 5, HBD 2, PSA 80, QED 0.79
Compound (SMILES): CCCC1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1
InChIKey: SKJYINOHXUZOKK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase C59R/S108N (K1CB1) mutant
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 279.78, ALogP 2.31, HBA 5, HBD 2, PSA 80, QED 0.89
Compound (SMILES): Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCOC(=O)OCc2ccccc2)n1
InChIKey: JRNLGRIRDACEEA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase C59R+S108N/I164L (Csl-2) mutant
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 412.88, ALogP 4.25, HBA 7, HBD 2, PSA 113.35, QED 0.44
Compound (SMILES): CCCc1c(OCCCCc2nnn[nH]2)ccc(C(C)=O)c1O
InChIKey: MWYHLEQJTQJHSS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of LTB4 (leukotriene B4) production in isolated rat polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 318.38, ALogP 2.46, HBA 6, HBD 2, PSA 100.99, QED 0.54
Compound (SMILES): Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCO)n1
InChIKey: URNIAKXYUQJBFB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase C59R+S108N/I164L (Csl-2) mutant
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 278.74, ALogP 1.89, HBA 5, HBD 3, PSA 98.05, QED 0.79
Compound (SMILES): NC1=NC(c2cccc(Oc3ccc(Cl)cc3)c2)N(c2ccc(Cl)cc2)C(N)=N1
InChIKey: XUIBIPYYOOBIOH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase A16V/S108T (T9/94RC17) mutant
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 426.31, ALogP 4.93, HBA 6, HBD 2, PSA 89.23, QED 0.62
Compound (SMILES): NC1=NC(c2cccc(OCc3ccccc3)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: JQLXDOJOBIARNA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase A16V/S108T (T9/94RC17) mutant
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 405.89, ALogP 4.07, HBA 6, HBD 2, PSA 89.23, QED 0.67
Compound (SMILES): O=c1oc(-c2ccccc2Br)nc2ccccc12
InChIKey: RYRROGBSEYPKTN-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 302.13, ALogP 3.62, HBA 3, HBD 0, PSA 43.1, QED 0.69
Compound (SMILES): CCCOc1ccc(C2N=C(N)N=C(N)N2c2cccc(Cl)c2)cc1
InChIKey: KNQLUUYDCOXNAX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase A16V/S108T (T9/94RC17) mutant
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 357.85, ALogP 3.28, HBA 6, HBD 2, PSA 89.23, QED 0.86
Compound (SMILES): NC1=NC(c2cccc(Oc3ccc(Cl)cc3)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: FWBIMLMZISAUKA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase A16V/S108T (T9/94RC17) mutant
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 426.31, ALogP 4.93, HBA 6, HBD 2, PSA 89.23, QED 0.62
Compound (SMILES): CC(=O)OCCCc1nc(N)nc(N)c1-c1cccc(Cl)c1
InChIKey: YRAOVTHKXFGTRW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase C59R+S108N/I164L (Csl-2) mutant
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 320.78, ALogP 2.46, HBA 6, HBD 2, PSA 104.12, QED 0.65
Compound (SMILES): NC1=NC(c2cccc(OCCCOc3cc(Cl)c(Cl)cc3Cl)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: JGKAPLMXNSTCCA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase A16V/S108T (T9/94RC17) mutant
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 553.28, ALogP 6.3, HBA 7, HBD 2, PSA 98.46, QED 0.25
Compound (SMILES): CCCCCCCC1N=C(N)N=C(N)N1c1cccc(Cl)c1
InChIKey: INPCCFXNOLNBBO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase A16V/S108T (T9/94RC17) mutant
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 321.86, ALogP 3.48, HBA 5, HBD 2, PSA 80, QED 0.75
Compound (SMILES): CS(=O)(=O)Oc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccc(F)cc3)CC1)C2
InChIKey: WUACSCWYLJHDBV-HNNHSTSXSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Evaluated for the binding affinity to 5-HT 2B receptor
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 486.61, ALogP 4.26, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1
InChIKey: CJBJHOAVZSMMDJ-HEXNFIEUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV1 protease I84V
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 547.67, ALogP 2.38, HBA 8, HBD 3, PSA 140.42, QED 0.36
Compound (SMILES): CCCCCCC1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1
InChIKey: VSXVVMCROPSSBG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase C59R/S108N (K1CB1) mutant
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 321.86, ALogP 3.48, HBA 5, HBD 2, PSA 80, QED 0.79
Compound (SMILES): CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C
InChIKey: ZULJGOSFKWFVRX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 269.39, ALogP 0.84, HBA 3, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1
InChIKey: KFHYZKCRXNRKRC-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 330.43, ALogP 5, HBA 3, HBD 0, PSA 40.17, QED 0.68
Compound (SMILES): C[C@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(C[C@H]4COC(=O)N4)cc23)C1)c1ccccc1
InChIKey: IKUAJUBZHRXQPW-PTLVVNQVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity of compound towards human 5-hydroxytryptamine 2A receptor was evaluated using radioligand binding technique
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 446.6, ALogP 4.03, HBA 4, HBD 3, PSA 69.39, QED 0.46
Compound (SMILES): O=C1N[C@@H](Cc2ccc3[nH]cc(CCN4CC[C@@H](CNCc5ccccc5)C4)c3c2)CO1
InChIKey: DZFRWAZJFQMVAM-GMAHTHKFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity of compound towards human 5-hydroxytryptamine 2A receptor was evaluated using radioligand binding technique
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 432.57, ALogP 3.47, HBA 4, HBD 3, PSA 69.39, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1
InChIKey: MIQPIUSUKVNLNT-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 273.24, ALogP 2.55, HBA 5, HBD 2, PSA 100.67, QED 0.39
Compound (SMILES): CNCCc1c[nH]c2ccccc12
InChIKey: NCIKQJBVUNUXLW-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Induction of NET-mediated norepinephrine release in rat brain synaptosomes by [3H]NE release assay
Measurement: EC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 174.25, ALogP 1.93, HBA 1, HBD 2, PSA 27.82, QED 0.73
Compound (SMILES): CNS(=O)(=O)Cc1ccc2[nH]cc(CCN3CC[C@@H](CNCc4ccccc4)C3)c2c1
InChIKey: MGCUTECDFDAQCK-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity of compound towards human 5-hydroxytryptamine 2A receptor was evaluated using radioligand binding technique
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 440.61, ALogP 2.87, HBA 4, HBD 3, PSA 77.23, QED 0.45
Compound (SMILES): NNCc1cccc(O)c1
InChIKey: OFKWWALNMPEOSZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 138.17, ALogP 0.36, HBA 3, HBD 3, PSA 58.28, QED 0.41
Compound (SMILES): Nc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: VQAXRPAGHNBDHU-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cAMP accumulation by cAMP assay
Measurement: IC50 = 8477 nM (pChEMBL 5.070000171661377)
Descriptors: MW 254.25, ALogP 2.72, HBA 4, HBD 2, PSA 97.84, QED 0.42
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(F)c2)C[C@H]1C
InChIKey: CUYUGMHVGXPLGA-YZIHRLCOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity was evaluated in mouse vas deferens (MVD) preparations at Opioid receptor delta 1
Measurement: IC50 = 10.25 nM (pChEMBL 7.989999771118164)
Descriptors: MW 437.6, ALogP 4.98, HBA 3, HBD 0, PSA 26.79, QED 0.55
Compound (SMILES): O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12
InChIKey: CZTQZXZIADLWOZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.5, ALogP -0.32, HBA 6, HBD 1, PSA 93.42, QED 0.52
Compound (SMILES): CCCCCCC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1
InChIKey: AEMREVUQYDCWAW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase C59R/S108N (K1CB1) mutant
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 321.86, ALogP 3.48, HBA 5, HBD 2, PSA 80, QED 0.79
Compound (SMILES): CCCC1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1
InChIKey: SKJYINOHXUZOKK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase N51I/C59R/S108N (W2)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 279.78, ALogP 2.31, HBA 5, HBD 2, PSA 80, QED 0.89
Compound (SMILES): Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCOC(=O)OCc2ccccc2)n1
InChIKey: JRNLGRIRDACEEA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase CN51I/C59R/S108N/I164L (V1/S) mutant
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 412.88, ALogP 4.25, HBA 7, HBD 2, PSA 113.35, QED 0.44
Compound (SMILES): CCCc1c(OCCCCc2nnn[nH]2)ccc(C(C)=O)c1O
InChIKey: MWYHLEQJTQJHSS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.38, ALogP 2.46, HBA 6, HBD 2, PSA 100.99, QED 0.54
Compound (SMILES): Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCO)n1
InChIKey: URNIAKXYUQJBFB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase CN51I/C59R/S108N/I164L (V1/S) mutant
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 278.74, ALogP 1.89, HBA 5, HBD 3, PSA 98.05, QED 0.79
Compound (SMILES): NC1=NC(c2cccc(Oc3ccc(Cl)cc3)c2)N(c2ccc(Cl)cc2)C(N)=N1
InChIKey: XUIBIPYYOOBIOH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase C59R/S108N (K1CB1) mutant
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 426.31, ALogP 4.93, HBA 6, HBD 2, PSA 89.23, QED 0.62
Compound (SMILES): NC1=NC(c2cccc(OCc3ccccc3)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: JQLXDOJOBIARNA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase C59R/S108N (K1CB1) mutant
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 405.89, ALogP 4.07, HBA 6, HBD 2, PSA 89.23, QED 0.67
Compound (SMILES): CCCOc1ccc(C2N=C(N)N=C(N)N2c2cccc(Cl)c2)cc1
InChIKey: KNQLUUYDCOXNAX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase C59R/S108N (K1CB1) mutant
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 357.85, ALogP 3.28, HBA 6, HBD 2, PSA 89.23, QED 0.86
Compound (SMILES): NC1=NC(c2cccc(Oc3ccc(Cl)cc3)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: FWBIMLMZISAUKA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase C59R/S108N (K1CB1) mutant
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 426.31, ALogP 4.93, HBA 6, HBD 2, PSA 89.23, QED 0.62
Compound (SMILES): CC(=O)OCCCc1nc(N)nc(N)c1-c1cccc(Cl)c1
InChIKey: YRAOVTHKXFGTRW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase CN51I/C59R/S108N/I164L (V1/S) mutant
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 320.78, ALogP 2.46, HBA 6, HBD 2, PSA 104.12, QED 0.65
Compound (SMILES): NC1=NC(c2cccc(OCCCOc3cc(Cl)c(Cl)cc3Cl)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: JGKAPLMXNSTCCA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase C59R/S108N (K1CB1) mutant
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 553.28, ALogP 6.3, HBA 7, HBD 2, PSA 98.46, QED 0.25
Compound (SMILES): CCCCCCCC1N=C(N)N=C(N)N1c1cccc(Cl)c1
InChIKey: INPCCFXNOLNBBO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase C59R/S108N (K1CB1) mutant
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 321.86, ALogP 3.48, HBA 5, HBD 2, PSA 80, QED 0.75
Compound (SMILES): CS(=O)(=O)Oc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccc(F)cc3)CC1)C2
InChIKey: WUACSCWYLJHDBV-HNNHSTSXSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Evaluated for the binding affinity to 5-hydroxytryptamine 2C receptor
Measurement: Ki < 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 486.61, ALogP 4.26, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1
InChIKey: CJBJHOAVZSMMDJ-HEXNFIEUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV1 protease L90M
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 547.67, ALogP 2.38, HBA 8, HBD 3, PSA 140.42, QED 0.36
Compound (SMILES): CCCCCCC1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1
InChIKey: VSXVVMCROPSSBG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase N51I/C59R/S108N (W2)
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 321.86, ALogP 3.48, HBA 5, HBD 2, PSA 80, QED 0.79
Compound (SMILES): CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C
InChIKey: ZULJGOSFKWFVRX-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 269.39, ALogP 0.84, HBA 3, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1
InChIKey: KFHYZKCRXNRKRC-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 330.43, ALogP 5, HBA 3, HBD 0, PSA 40.17, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1
InChIKey: MIQPIUSUKVNLNT-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to wild type TTR (unknown origin) assessed as dissociation constant by ITC assay
Measurement: Kd = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 273.24, ALogP 2.55, HBA 5, HBD 2, PSA 100.67, QED 0.39
Compound (SMILES): CNCCc1c[nH]c2ccccc12
InChIKey: NCIKQJBVUNUXLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5HT2A receptor (unknown origin) by cell based calcium mobilization assay
Measurement: EC50 = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 174.25, ALogP 1.93, HBA 1, HBD 2, PSA 27.82, QED 0.73