lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
InChIKey: YASAKCUCGLMORW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human GAL4-tagged PPARalpha chimeric receptor expressed in HEK cells by transactivation assay
Measurement: EC50 = 10580 nM (pChEMBL 4.980000019073486)
Descriptors: MW 357.44, ALogP 2.49, HBA 6, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
InChIKey: YASAKCUCGLMORW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma assessed as transcriptional activation
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 357.44, ALogP 2.49, HBA 6, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): CCCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1
InChIKey: MMKMRZFTPGRQEQ-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 371.46, ALogP 4.47, HBA 3, HBD 3, PSA 78.79, QED 0.31
Compound (SMILES): Nc1nc(S)c2ncn(C3OC(CO)C(O)C3O)c2n1
InChIKey: OTDJAMXESTUWLO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 299.31, ALogP -1.69, HBA 10, HBD 5, PSA 139.54, QED 0.33
Compound (SMILES): COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2
InChIKey: MKJIEFSOBYUXJB-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting
Measurement: Ki = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 317.43, ALogP 3.24, HBA 4, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): CCCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1Br
InChIKey: GCTZIVJBMHYJOP-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 515.22, ALogP 5.61, HBA 3, HBD 3, PSA 78.79, QED 0.22
Compound (SMILES): O=P(O)(O)CCCNCCCCCCCCCCc1ccccc1
InChIKey: LVLCOLBUGCDLPB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 355.46, ALogP 4.51, HBA 2, HBD 3, PSA 69.56, QED 0.32
Compound (SMILES): CCCCCCCCOc1c(Cl)cc(CNCCCP(=O)(O)O)cc1OC
InChIKey: GBAYNJCGVHFQTM-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 421.9, ALogP 4.75, HBA 4, HBD 3, PSA 88.02, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCCCNCCCP(=O)(O)O
InChIKey: AFPYVDIMHNINIS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 349.5, ALogP 5.24, HBA 2, HBD 3, PSA 69.56, QED 0.23
Compound (SMILES): CCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1OC
InChIKey: DQXSYKMXKITFAL-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 452.33, ALogP 4.46, HBA 4, HBD 3, PSA 88.02, QED 0.29
Compound (SMILES): C1CCc2nnnn2CC1
InChIKey: CWRVKFFCRWGWCS-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 138.17, ALogP 0.4, HBA 4, HBD 0, PSA 43.6, QED 0.52
Compound (SMILES): Oc1cccc2c1-c1cccc3c1[C@@H](C2)NCC3
InChIKey: MHKSWTAPYIFAAP-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride fromd human Dopamine receptor D2A expressed in LtK- cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 237.3, ALogP 2.8, HBA 2, HBD 2, PSA 32.26, QED 0.74
Compound (SMILES): CCCCCCCc1ccc(CCCNCCCP(=O)(O)O)cc1
InChIKey: JAMOPMAEOMFXHF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 355.46, ALogP 4.29, HBA 2, HBD 3, PSA 69.56, QED 0.34
Compound (SMILES): CCCCCCCCc1ccc(CCNCCCP(=O)(O)O)cc1
InChIKey: TWNDWWAUVXKNMU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 355.46, ALogP 4.29, HBA 2, HBD 3, PSA 69.56, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCCCNCCCP(=O)(O)O
InChIKey: YHDAWQLKEJHZMN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 363.52, ALogP 5.63, HBA 2, HBD 3, PSA 69.56, QED 0.21
Compound (SMILES): Fc1ccccc1CCN1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: VBCXFKKLWRPZRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 432.55, ALogP 3.68, HBA 5, HBD 1, PSA 52.98, QED 0.46
Compound (SMILES): CCCCCCCCCCCCCC(N)CCP(=O)(O)O
InChIKey: XZWUWZDFEBVUJQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 321.44, ALogP 4.58, HBA 2, HBD 3, PSA 83.55, QED 0.3
Compound (SMILES): CCCCCCCCOc1c(Cl)cc(CNCCCP(=O)(O)O)cc1Cl
InChIKey: VEAJEWXYGKUGPH-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 426.32, ALogP 5.39, HBA 3, HBD 3, PSA 78.79, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCCC(N)CCP(=O)(O)O
InChIKey: XPZPTGRFTGBSAI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 335.47, ALogP 4.97, HBA 2, HBD 3, PSA 83.55, QED 0.27
Compound (SMILES): O=C1Nc2ccc(Br)cc2C1=O
InChIKey: MBVCESWADCIXJN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 226.03, ALogP 1.58, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): O=C1Nc2ccc(I)cc2C1=O
InChIKey: OEUGDMOJQQLVAZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against the Trypanosoma cruzi cysteine protease cruzain
Measurement: IC50 >> 10000 nM (pChEMBL 5)
Descriptors: MW 273.03, ALogP 1.43, HBA 2, HBD 1, PSA 46.17, QED 0.57
Compound (SMILES): O=C1Nc2ccc(F)cc2C1=O
InChIKey: GKODDAXOSGGARJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 165.12, ALogP 0.96, HBA 2, HBD 1, PSA 46.17, QED 0.58
Compound (SMILES): CCCCCCCCOc1c(C)cc(CNCCCP(=O)(O)O)cc1C
InChIKey: YIZUZSSLYPDFOC-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 385.49, ALogP 4.7, HBA 3, HBD 3, PSA 78.79, QED 0.32
Compound (SMILES): CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1Br
InChIKey: SQBXAXYMXPCNON-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 436.33, ALogP 4.85, HBA 3, HBD 3, PSA 78.79, QED 0.29
Compound (SMILES): CCCCCCCCCCCCCCCCCCC(N)CCP(=O)(O)O
InChIKey: CAOOOKGAJKEHGA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.58, ALogP 6.53, HBA 2, HBD 3, PSA 83.55, QED 0.16
Compound (SMILES): CSc1ncnc2[nH]cnc12
InChIKey: UIJIQXGRFSPYQW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 166.21, ALogP 1.07, HBA 4, HBD 1, PSA 54.46, QED 0.51
Compound (SMILES): COc1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: HJSGUUPPOBQDHU-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro displacement of [3H]SCH-23390 binding to rat striatal Dopamine receptor D1
Measurement: Ki = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 265.36, ALogP 3.45, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): c1coc(CCCCN2C3CCC2c2c([nH]c4ccccc24)C3)c1
InChIKey: BBNMJCHVYDPLHH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 320.44, ALogP 4.85, HBA 2, HBD 1, PSA 32.17, QED 0.68
Compound (SMILES): N[C@@H]1C[C@H]1c1ccccc1
InChIKey: AELCINSCMGFISI-DTWKUNHWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: MAOA and MAOB In Vitro Activity Experiments: Screening method: Monoamine oxidase MAOA and MAOB activity screeningInstrument: microplate reader Envision (PerkinElmer, USA).MATERIALS: Human recombinant MAOA, purchased from Promega; human recombinant MAOB, purchased from Sigma;The MAOA and MAOB activity assay kit MAO-Glo was purchased from Promega. Principle: This method uses a specific luciferin derivative as a substrate, MAOA or MAOB can catalyze the conversion of substrate to luciferin methyl ester, and the product, luciferin methyl ester can produce fluorescence under the action of luciferase, thus reflecting the activity of MAOA or MAOB by the intensity of the fluorescent signal. Meanwhile, a blank control was set to determine the strength of the enzyme activity. Tranylcypromine (TCP) was employed as a positive inhibitor in the experiment.Sample processing: Samples were dissolved in DMSO, stored at low temperature, and the concentration of DMSO in the final system was controlled within a range that won't affect the activity of the assay.The activity of the sample was tested by primary screening at a single concentration, for example 100 μM. For samples exhibiting activity under certain conditions, for example, the inhibition rate (% Inhibition) being greater than 50, the active dose-dependent relationship, i.e., the IC50 value, was obtained by nonlinearly fitting the sample activity vs the sample concentration, the software used for the calculation was Graphpad Prism 5, the model used for the fit was sigmoidal dose-response (variable slope), and for most inhibitor screening models, the bottom and top of the fitted curve were set to 0 and 100.
Measurement: IC50 = 11550 nM (pChEMBL 4.940000057220459)
Descriptors: MW 133.19, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1F
InChIKey: YFWUAIPFVJAYCH-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 375.42, ALogP 4.22, HBA 3, HBD 3, PSA 78.79, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCCC(N)CCP(=O)(O)O
InChIKey: IHLGWTMHFNRKTD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 349.5, ALogP 5.36, HBA 2, HBD 3, PSA 83.55, QED 0.24
Compound (SMILES): CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1O
InChIKey: BYMIMTPDQNLDHL-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 373.43, ALogP 3.79, HBA 4, HBD 4, PSA 99.02, QED 0.29
Compound (SMILES): CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1OCC
InChIKey: KSAATBXYGYJAQU-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 401.48, ALogP 4.48, HBA 4, HBD 3, PSA 88.02, QED 0.28
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3ccsc3)[C@@H]1C2
InChIKey: JVNJZVOBIKGMCU-KRPAXRBOSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of cAMP formation by carbacyclin in Prostaglandin I2 receptor (IP) assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.53, ALogP 4.73, HBA 3, HBD 2, PSA 66.4, QED 0.51
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: FIPYJDOEJWQULW-XJFFXRDASA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of cAMP formation by carbacyclin in Prostaglandin I2 receptor (IP) assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 427.57, ALogP 4.73, HBA 3, HBD 2, PSA 83.47, QED 0.45
Compound (SMILES): O=C(O)CCC/C=C\C[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: FIPYJDOEJWQULW-VGQIUGRMSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of cAMP formation by carbacyclin in Prostaglandin I2 receptor (IP) assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 427.57, ALogP 4.73, HBA 3, HBD 2, PSA 83.47, QED 0.45
Compound (SMILES): NC(CCCCCCCCCCc1ccccc1)CCP(=O)(O)O
InChIKey: KARRQFDDSYYFAE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 355.46, ALogP 4.64, HBA 2, HBD 3, PSA 83.55, QED 0.34
Compound (SMILES): COC(=O)CCC/C=C\C[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: OICNDPFYFJKIKF-DVLGFBQHSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of cAMP formation by carbacyclin in Prostaglandin I2 receptor (IP) assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.63, ALogP 5.34, HBA 4, HBD 1, PSA 72.47, QED 0.29
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCCCC2
InChIKey: MOYCAFZXXXJGSU-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of neuronal uptake of Noradrenaline in rat brain homogenate
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 226.32, ALogP 3.48, HBA 2, HBD 1, PSA 38.91, QED 0.75
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3csc4ccc(F)cc34)[C@@H]1C2
InChIKey: BELXZBLLLPZNRW-MFJOXFORSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of cAMP formation by carbacyclin in Prostaglandin I2 receptor (IP) assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.58, ALogP 6.02, HBA 3, HBD 2, PSA 66.4, QED 0.39
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3csc4ccc(O)cc34)[C@@H]1C2
InChIKey: ZXBHFWFKSIYJEK-MFJOXFORSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of cAMP formation by carbacyclin in Prostaglandin I2 receptor (IP) assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.59, ALogP 5.59, HBA 4, HBD 3, PSA 86.63, QED 0.37
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3csc4ccccc34)[C@@H]1C2
InChIKey: FLLSTOWANOUPLX-JCMHDSIZSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of cAMP formation by carbacyclin in Prostaglandin I2 receptor (IP) assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.59, ALogP 5.88, HBA 3, HBD 2, PSA 66.4, QED 0.41
Compound (SMILES): OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: OTAVQVGDKQYPNZ-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Measurement of agonist induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor.
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 444.58, ALogP 3.47, HBA 6, HBD 3, PSA 82, QED 0.37
Compound (SMILES): CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1OC
InChIKey: AXAGGQQXMQHIFF-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 387.46, ALogP 4.09, HBA 4, HBD 3, PSA 88.02, QED 0.31
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCCC2
InChIKey: GOXLVSZAUDIXPN-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of neuronal uptake of Noradrenaline in rat brain homogenate
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 212.3, ALogP 3.09, HBA 2, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): C[C@@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: UUCPSPVEDZDFNM-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1B receptor in CHO cells by [3H]5-HT binding displacement.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 428.58, ALogP 4.5, HBA 5, HBD 2, PSA 61.77, QED 0.43
Compound (SMILES): CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1C
InChIKey: XLYRJDQGVYBNRH-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 371.46, ALogP 4.39, HBA 3, HBD 3, PSA 78.79, QED 0.33
Compound (SMILES): CCCCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1OC
InChIKey: KUOMYSKEBPYIAO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Binding affinity towards human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 480.38, ALogP 5.24, HBA 4, HBD 3, PSA 88.02, QED 0.22
Compound (SMILES): CC1CN(CCCc2ccccc2)C2C[C@H](N)CC1(c1cccc(O)c1)C2
InChIKey: DBPFGWTUHBQYTM-LGZXGLGHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]DAMGO from Opioid receptor mu 1 of rat brain
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 364.53, ALogP 4.09, HBA 3, HBD 2, PSA 49.49, QED 0.84
Compound (SMILES): Cc1ccc(Cc2cncc(O)c2)cc1S(=O)(=O)O
InChIKey: SFGZPWOHNSNBLT-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 279.32, ALogP 1.93, HBA 4, HBD 2, PSA 87.49, QED 0.84
Compound (SMILES): COc1ccc2c(c1)CCCc1c-2nc2ccccc2c1N
InChIKey: CNACZOSGTBZLLB-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of neuronal uptake of Noradrenaline in rat brain homogenate
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 290.37, ALogP 3.98, HBA 3, HBD 1, PSA 48.14, QED 0.74
Compound (SMILES): CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCCC1CO)C(C)C
InChIKey: XJLATMLVMSFZBN-BZEOVNSFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin, matrix metalloprotease-3
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 385.51, ALogP 1.2, HBA 5, HBD 4, PSA 118.97, QED 0.24
Compound (SMILES): CC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC
InChIKey: ZUZHAPXKYPLQLC-ABAIWWIYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin, matrix metalloprotease-3
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 360.41, ALogP 0.86, HBA 4, HBD 5, PSA 123.32, QED 0.35
Compound (SMILES): C/C(=N/Nc1ccc(C(=O)O)cc1)c1ccc(O)c(O)c1O
InChIKey: GJPJUKYQGUSUOO-PXNMLYILSA-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 302.29, ALogP 2.34, HBA 6, HBD 5, PSA 122.38, QED 0.34
Compound (SMILES): CO[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)O)C(C)(C)C)c1ccccc1
InChIKey: FOOIUOKCYUZPDW-YCLCTBJKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 558.72, ALogP 6.07, HBA 4, HBD 3, PSA 104.73, QED 0.22
Compound (SMILES): CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23
InChIKey: HOGVTUZUJGHKPL-HTVVRFAVSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.31, ALogP -1.89, HBA 10, HBD 4, PSA 142.25, QED 0.5
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)N3CCOCC3)ccc21
InChIKey: LHOFTARJKUMVFG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.4, ALogP 3.68, HBA 3, HBD 1, PSA 46.5, QED 0.78
Compound (SMILES): O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl
InChIKey: VEPKQEUBKLEPRA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Average Binding Constant for HCK; NA=Not Active at 10 uM
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 436.27, ALogP 5.49, HBA 5, HBD 0, PSA 47.26, QED 0.43
Compound (SMILES): CCc1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: KCQGEEQDLXFPPZ-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 263.38, ALogP 4, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1cc(C)c2c(c1)C(=O)C(=O)N2
InChIKey: HFZSCCJTJGWTDZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 175.19, ALogP 1.44, HBA 2, HBD 1, PSA 46.17, QED 0.61
Compound (SMILES): CO[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: MDNBGABATBOAOY-YCLCTBJKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 573.73, ALogP 5.49, HBA 5, HBD 4, PSA 116.76, QED 0.12
Compound (SMILES): Cc1cc(CCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@H](C)c2ccccc2)C(C)(C)C)ccc1-c1ccccc1
InChIKey: JJHRUUKMPWUYIB-HVOSOHGQSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 557.74, ALogP 5.9, HBA 4, HBD 4, PSA 107.53, QED 0.16
Compound (SMILES): CN1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: YOIQHSYPJYUDKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 310.41, ALogP 1.54, HBA 5, HBD 1, PSA 52.98, QED 0.79
Compound (SMILES): Cc1ccc2[nH]c(O)c(/N=N/C(=N)S)c2c1
InChIKey: QSUCWNNIVUZPCI-BUHFOSPRSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 234.28, ALogP 3.13, HBA 3, HBD 4, PSA 84.59, QED 0.26
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MZZBNDGZTPEYGP-QHMGJUIVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as induction of electrically-stimulated muscle contraction
Measurement: IC50 = 7.71 nM (pChEMBL 8.109999656677246)
Descriptors: MW 647.82, ALogP 3.25, HBA 6, HBD 5, PSA 150.78, QED 0.15
Compound (SMILES): CCC(C)[C@@H]1NC(=O)[C@@H](NC[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)Cc2ccc(cc2)OCCCCCNC1=O
InChIKey: ZXUOAWXMXWTRGE-ASZZIURCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of virion associated RT activity relative to untreated, infected control in MT2 cells infected with HIV-2 strain (ROD)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 698.9, ALogP 3.78, HBA 7, HBD 6, PSA 149.02, QED 0.18
Compound (SMILES): CCCCC1(O)c2nc3ccccc3c(N)c2CC1C
InChIKey: KAJOBKYNCXLYHH-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of neuronal uptake of Noradrenaline in rat brain homogenate
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 270.38, ALogP 3.39, HBA 3, HBD 2, PSA 59.14, QED 0.9
Compound (SMILES): COc1cc2nc(NC(=O)c3ccccc3)nc(O)c2cc1OC
InChIKey: STDAUJHFBQBVBF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.32, ALogP 2.6, HBA 6, HBD 2, PSA 93.57, QED 0.77
Compound (SMILES): CCCCC1=C(C)Cc2c1nc1ccccc1c2N
InChIKey: GIQPLFPYJMGTFV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 252.36, ALogP 4.34, HBA 2, HBD 1, PSA 38.91, QED 0.88
Compound (SMILES): CC1=C(C)c2nc3ccccc3c(N)c2C1
InChIKey: JDBFUNKEBJSDBO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 210.28, ALogP 3.17, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): CNC(=O)CNC(=O)[C@H](CCCCOCc1ccccc1)CC(=O)NO
InChIKey: MCDVAZDSWVFMGC-OAHLLOKOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin, matrix metalloprotease-3
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 365.43, ALogP 0.75, HBA 5, HBD 4, PSA 116.76, QED 0.25
Compound (SMILES): Nc1c2c(nc3ccccc13)-c1ccccc1NCC2
InChIKey: DWFSIOVCWIRSFW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of neuronal uptake of 5 - Hydroxytryptamine in rat brain homogenate
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 261.33, ALogP 3.45, HBA 3, HBD 2, PSA 50.94, QED 0.65
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCCOCc1ccccc1)CC(=O)NO)C(C)(C)C
InChIKey: NCIVMBVZAUECOS-IEBWSBKVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin, matrix metalloprotease-3
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 421.54, ALogP 2.16, HBA 5, HBD 4, PSA 116.76, QED 0.23
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCCCc1ccccc1)CC(=O)NO
InChIKey: UICDMTYNXJBPNZ-PKTZIBPZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin, matrix metalloprotease-3
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 453.58, ALogP 3.16, HBA 4, HBD 4, PSA 107.53, QED 0.2
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCc1ccccc1-2
InChIKey: KNVYGKRLWWWPMH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 260.34, ALogP 3.97, HBA 2, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)CC(=O)NO
InChIKey: SNQRPCRWYVZYNW-YGRLFVJLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin, matrix metalloprotease-3
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.39, ALogP 0.47, HBA 4, HBD 5, PSA 123.32, QED 0.37
Compound (SMILES): COc1ccc(C(=O)Nc2nc(O)c3ccccc3n2)cc1
InChIKey: NUTZJXBATZNCQR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 295.3, ALogP 2.6, HBA 5, HBD 2, PSA 84.34, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCc1c-2nc2ccccc2c1N
InChIKey: OEZAABQDNYILBC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 276.34, ALogP 3.59, HBA 3, HBD 1, PSA 48.14, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: LDTJNZDBCMEMGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the human 5-hydroxytryptamine 1D receptor.
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 471.61, ALogP 3.5, HBA 6, HBD 2, PSA 82.08, QED 0.39
Compound (SMILES): Fc1ccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1F
InChIKey: SGMZXGQIMCPURW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 450.54, ALogP 3.82, HBA 5, HBD 1, PSA 52.98, QED 0.44
Compound (SMILES): CC1CN(CCc2ccccc2)C2C[C@H](NC(=O)CCN3CCCCC3)CC1(c1cccc(O)c1)C2
InChIKey: FXROOLOZZNPVGG-USJDDBKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]DAMGO from Opioid receptor mu 1 of rat brain
Measurement: Ki = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 489.7, ALogP 4.74, HBA 4, HBD 2, PSA 55.81, QED 0.56
Compound (SMILES): COc1cc(Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIKey: KUPCMNHSRONILW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)
Measurement: Ki = 1634.3 nM (pChEMBL 5.789999961853027)
Descriptors: MW 304.35, ALogP 1.57, HBA 7, HBD 2, PSA 105.51, QED 0.86
Compound (SMILES): C[C@@H]1CC(=O)N(CC#CCN2CCCC2)C1
InChIKey: VMGDLEOEFRXHLI-GFCCVEGCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat heart.
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 220.32, ALogP 0.95, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): CCCc1cc(C2CCC(C)(C)CC2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: FROPLQNRWKTHEE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro activity in human Peroxisome proliferator activated receptor alpha-transactivation assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 479.62, ALogP 6.48, HBA 5, HBD 1, PSA 73.86, QED 0.39
Compound (SMILES): CCCc1cc(C2CCC(F)(F)CC2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: NSYZQVZYLLYVJH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro activity in human Peroxisome proliferator activated receptor alpha-transactivation assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 487.54, ALogP 6.09, HBA 5, HBD 1, PSA 73.86, QED 0.41
Compound (SMILES): O=C(O)c1ccc2cc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIKey: LDGIHZJOIQSHPB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 398.5, ALogP 6.38, HBA 2, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): COc1cc(Br)c2occ3c2c1[C@H](CN)CC3
InChIKey: MCSPMJGZGOTGPU-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Tested for its ability to activate phospholipase C by quantification of IP3 at cloned rat 5-hydroxytryptamine 2A receptor
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 296.16, ALogP 3.19, HBA 3, HBD 1, PSA 48.39, QED 0.93
Compound (SMILES): O=C1Nc2ccc(OC(F)(F)F)cc2C1=O
InChIKey: XHAJMVPMNOBILF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against the Trypanosoma cruzi cysteine protease cruzain
Measurement: IC50 >> 10000 nM (pChEMBL 5)
Descriptors: MW 231.13, ALogP 1.72, HBA 3, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): COc1cc(Br)c2c3c1[C@H](CN)CC[C@H]3CO2
InChIKey: AUCHXXIFGAHPKU-YUMQZZPRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Tested for its ability to activate phospholipase C by quantification of IP3 at cloned rat 5-hydroxytryptamine 2A receptor
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 298.18, ALogP 2.77, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): COc1cc(Br)c2c3c1[C@H](CN)CC[C@@H]3CO2
InChIKey: AUCHXXIFGAHPKU-JGVFFNPUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Tested for its ability to activate phospholipase C by quantification of IP3 at cloned rat 5-hydroxytryptamine 2A receptor
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 298.18, ALogP 2.77, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(=O)N2
InChIKey: VAJCSPZKMVQIAP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 161.16, ALogP 1.13, HBA 2, HBD 1, PSA 46.17, QED 0.58
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HUJXGQILHAUCCV-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for HA-tagged mutant human Adenosine A2A receptor (H250N) using [3H]-CGS-21,680 as radioligand expressed in COS-7 cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 510.29, ALogP 0.41, HBA 9, HBD 4, PSA 134.42, QED 0.36
Compound (SMILES): CCCOc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: BRKLJPVCTPAPFG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)
Measurement: Ki = 1518 nM (pChEMBL 5.820000171661377)
Descriptors: MW 258.32, ALogP 2.02, HBA 5, HBD 2, PSA 87.05, QED 0.86
Compound (SMILES): CCCCOc1cc(Cc2cnc(N)nc2N)ccc1OC
InChIKey: DWUKVVALJWDAKP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)
Measurement: Ki = 1033.3 nM (pChEMBL 5.989999771118164)
Descriptors: MW 302.38, ALogP 2.42, HBA 6, HBD 2, PSA 96.28, QED 0.76
Compound (SMILES): CCCOc1cc(Cc2c(N)nc(N)nc2CC)ccc1OCc1cc(OC)c(OC)c(OC)c1
InChIKey: AASOHLRCOMFYBT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)
Measurement: Ki = 693.1 nM (pChEMBL 6.159999847412109)
Descriptors: MW 482.58, ALogP 4.19, HBA 9, HBD 2, PSA 123.97, QED 0.39
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C1=O
InChIKey: XHDJYQWGFIBCEP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 181.58, ALogP 1.47, HBA 2, HBD 1, PSA 46.17, QED 0.62
Compound (SMILES): CCCCCCCOc1cc(Cc2cnc(N)nc2N)ccc1OC
InChIKey: XVRRLCDIHFGWQI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)
Measurement: Ki = 445.1 nM (pChEMBL 6.349999904632568)
Descriptors: MW 344.46, ALogP 3.59, HBA 6, HBD 2, PSA 96.28, QED 0.64
Compound (SMILES): CCOc1ccc(Cc2cnc(N)nc2N)cc1OC
InChIKey: DRVXIPMHENHGQH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)
Measurement: Ki = 11817.9 nM (pChEMBL 4.929999828338623)
Descriptors: MW 274.32, ALogP 1.64, HBA 6, HBD 2, PSA 96.28, QED 0.86
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(I)cc21
InChIKey: GXSCFBFBNQZZJL-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS CoV 3C-like protease
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 363.15, ALogP 3.02, HBA 2, HBD 0, PSA 37.38, QED 0.61
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21
InChIKey: CCPOUFJZMAONLI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against the Trypanosoma cruzi cysteine protease cruzain
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 271.7, ALogP 3.07, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): c1ccc(-c2cnn3cc(-c4ccc(OCCN5CCOCC5)cc4)cnc23)cc1
InChIKey: SKZQZGSPYYHTQG-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Kinase Assay: Kinase assays were performed using the assay kit by Reaction Biology Corp (Malvern, Pa.). The compounds were tested at 10 concentrations by 3-fold serial dilutions starting at 30 μM. Staurosporin was used as a control nonspecific kinase inhibitor. In vitro kinase reactions using purified kinases were carried out in the presence of 10 μM ATP and test compounds.
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 400.48, ALogP 3.77, HBA 6, HBD 0, PSA 51.89, QED 0.49
Compound (SMILES): c1cc(-c2cnn3cc(-c4ccc(OCCN5CCOCC5)cc4)cnc23)ccn1
InChIKey: OOQJIJYKWXLQNC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 by Hot Spot filtration binding assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 401.47, ALogP 3.17, HBA 7, HBD 0, PSA 64.78, QED 0.49
Compound (SMILES): CCCc1cc(C(=O)C2CCCCC2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: DSILKMLNLQMKEG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro activity in human Peroxisome proliferator activated receptor alpha-transactivation assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 495.64, ALogP 6.27, HBA 6, HBD 1, PSA 81.7, QED 0.29
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1
InChIKey: LAPHLPQSWLATBB-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to oxytocin receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 384.48, ALogP 5.23, HBA 2, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccccc21
InChIKey: SIISFRLGYDVIRG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of human ALDH3A1 by Lineweaver-Burk plot analysis in presence of NADP+
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 237.26, ALogP 2.42, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): O=C1C(=O)N(c2ccccc2)c2ccccc21
InChIKey: UWCPWBIMRYXUOU-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 223.23, ALogP 2.55, HBA 2, HBD 0, PSA 37.38, QED 0.7
Compound (SMILES): C[C@@H]1CC(=O)N(CC#CC[N+](C)(C)C)C1.[I-]
InChIKey: LWCMIKHZQAGDAM-RFVHGSKJSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB and GppNHp radiolabeled muscarinic M2 receptor in rat heart.
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 209.31, ALogP 0.56, HBA 1, HBD 0, PSA 20.31, QED 0.48
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)ccc1OCCCOc1ccccc1
InChIKey: YXKHQJBOOHMHDH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)
Measurement: Ki = 605.8 nM (pChEMBL 6.21999979019165)
Descriptors: MW 380.45, ALogP 3.09, HBA 7, HBD 2, PSA 105.51, QED 0.55
Compound (SMILES): Nc1ncc(Cc2ccc(OCCCOc3ccccc3)cc2)c(N)n1
InChIKey: CGTOIDPIJHADNI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)
Measurement: Ki = 2261 nM (pChEMBL 5.650000095367432)
Descriptors: MW 350.42, ALogP 3.08, HBA 6, HBD 2, PSA 96.28, QED 0.61
Compound (SMILES): CC(=O)Nc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: JLWOLQCRSHKHEI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 263.38, ALogP 3.95, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): Nc1c2c(nc3ccccc13)C1CCC2C1
InChIKey: STSMGBGTIPIGCZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition of acetylcholinesterase, isolated from rat brain.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 210.28, ALogP 3.18, HBA 2, HBD 1, PSA 38.91, QED 0.72