lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc(C5CCCC5)cc4)n3)cc2)C1
InChIKey: YBEAJMHMAMGKBN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 5 expressed in CHO cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 403.48, ALogP 4.58, HBA 5, HBD 1, PSA 79.46, QED 0.65
Compound (SMILES): CN[C@H](C)Cc1ccc2c(c1)OCO2
InChIKey: SHXWCVYOXRDMCX-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in Sprague-Dawley rat frontal cortex membranes measured after 15 mins by scintillation counting method
Measurement: Ki = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 193.25, ALogP 1.57, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)c4cc(Cl)ccc4OC)ccc3n2)CC1
InChIKey: MDIBEHYTUQHTRX-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 438.96, ALogP 4.6, HBA 5, HBD 1, PSA 57.7, QED 0.63
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: VTVKXJXECUDEMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory concentration against human 5-hydroxytryptamine 2C receptor expressed in CHO-K1 cells using [3H]mesulergine
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.44, ALogP 4.3, HBA 6, HBD 1, PSA 72.92, QED 0.59
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc([C@H]5CCC(F)(F)C5)cc4)n3)cc2)C1
InChIKey: QIPIWIXFCSCVEI-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 5 expressed in CHO cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 439.46, ALogP 4.82, HBA 5, HBD 1, PSA 79.46, QED 0.59
Compound (SMILES): Cc1cc(N2CCNCC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12
InChIKey: GALAIUNXQRYFIW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory concentration against human 5-hydroxytryptamine 2C receptor expressed in CHO-K1 cells using [3H]mesulergine
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 445.35, ALogP 4.28, HBA 5, HBD 2, PSA 66.49, QED 0.61
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIKey: HKLGBZGYRPIFOH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Concentration required to inhibit PGD-2 induced chemotaxis of Th2 cells expressing CRTH2
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 425.46, ALogP 2.36, HBA 6, HBD 1, PSA 110.51, QED 0.67
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O
InChIKey: PROQIPRRNZUXQM-ZXXIGWHRSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.39, ALogP 2.58, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): CN[C@@H](C)Cc1ccc2c(c1)OCO2
InChIKey: SHXWCVYOXRDMCX-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in Sprague-Dawley rat frontal cortex membranes measured after 15 mins by scintillation counting method
Measurement: Ki = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 193.25, ALogP 1.57, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): CCCCCCCCc1ccc(O)cc1
InChIKey: NTDQQZYCCIDJRK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: DRUGMATRIX: Muscarinic M2 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: IC50 = 12466 nM (pChEMBL 4.900000095367432)
Descriptors: MW 206.33, ALogP 4.3, HBA 1, HBD 1, PSA 20.23, QED 0.66
Compound (SMILES): Cc1cc(N2CCNCC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: FXDDFPUEYPXKQX-RUDMXATFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory concentration against human 5-hydroxytryptamine 2C receptor expressed in CHO-K1 cells using [3H]mesulergine
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 456.47, ALogP 4.5, HBA 5, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C
InChIKey: ICTXHFFSOAJUMG-SLHNCBLASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.43, ALogP 3.64, HBA 2, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): CCCOC(=O)c1ccc(O)cc1
InChIKey: QELSKZZBTMNZEB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 180.2, ALogP 1.96, HBA 3, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): Oc1ccc(OCc2ccccc2)cc1
InChIKey: VYQNWZOUAUKGHI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: Ki = 3854 nM (pChEMBL 5.409999847412109)
Descriptors: MW 200.24, ALogP 2.97, HBA 2, HBD 1, PSA 29.46, QED 0.82
Compound (SMILES): ClC1=C(Cl)C2(Cl)C3C(Cl)C(Cl)CC3C1(Cl)C2(Cl)Cl
InChIKey: BIWJNBZANLAXMG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.78, ALogP 5.68, HBA 0, HBD 0, PSA 0, QED 0.45
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC
InChIKey: WWYNJERNGUHSAO-XUDSTZEESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc([C@@H]5CCC(F)(F)C5)cc4)n3)cc2)C1
InChIKey: QIPIWIXFCSCVEI-LJQANCHMSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 5 expressed in CHO cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 439.46, ALogP 4.82, HBA 5, HBD 1, PSA 79.46, QED 0.59
Compound (SMILES): COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1
InChIKey: IAKOZHOLGAGEJT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.65, ALogP 5.21, HBA 2, HBD 0, PSA 18.46, QED 0.71
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)cc4)n3)cc2)C1
InChIKey: GEMQKZAVXUVYBN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 5 expressed in CHO cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 411.46, ALogP 4.59, HBA 5, HBD 1, PSA 79.46, QED 0.5
Compound (SMILES): ClC1=C(Cl)C2(Cl)C3C4C=CC(C4)C3C1(Cl)C2(Cl)Cl
InChIKey: QBYJBZPUGVGKQQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 364.91, ALogP 5.27, HBA 0, HBD 0, PSA 0, QED 0.31
Compound (SMILES): CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: FRQMUZJSZHZSGN-HBNHAYAOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: DRUGMATRIX: CYP450, 2C19 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.5, ALogP 4.08, HBA 3, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): Oc1ccc(C(c2ccc(O)cc2)C(Cl)(Cl)Cl)cc1
InChIKey: IUGDILGOLSSKNE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) expressed in human HeLa cells assessed as inhibition of E2-induced transcriptional activity measured after 24 hrs by luciferase reporter gene assay based Schild plot analysis
Measurement: Kd = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 317.6, ALogP 4.6, HBA 2, HBD 2, PSA 40.46, QED 0.79
Compound (SMILES): Clc1ccc(C(c2ccccc2Cl)C(Cl)(Cl)Cl)cc1
InChIKey: CVUGPAFCQJIYDT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.49, ALogP 6.5, HBA 0, HBD 0, PSA 0, QED 0.54
Compound (SMILES): ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: UCNVFOCBFJOQAL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.03, ALogP 6.19, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): CC(C)(c1ccccc1)c1ccc(O)cc1
InChIKey: QBDSZLJBMIMQRS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Competitive Binding Assay: Competitive binding assays were performed by incubating rhER alpha (α) and beta 1 (β1) receptors with 10 nM [3H]estradiol (the radio ligand) in the presence or absence of increasing concentrations, 0.25 to 250,000 nM, of the phenolic test compounds of Tables 1 to 3 (nM is nano molar). Each data point is the average of at least two assays. Stock solutions of the compounds of Tables 1 to 3 were prepared at 10×E-2 M in 100% ethanol, water or DMSO (dimethyl sulfoxide). Compounds were diluted 10 fold in binding buffer and then 1:4 in the final assay mix. The final concentration of ethanol or DMSO in the assay well was 5%. The highest concentration of the hydrolysis test compound was 2.5×E-4 M (250,000 nM). The residual monomers of Tables 1 to 3 were tested at seven concentrations over log increments. The lowest concentration was 2.5×E-10 M (0.25 nM).
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 212.29, ALogP 3.72, HBA 1, HBD 1, PSA 20.23, QED 0.8
Compound (SMILES): O=C(c1ccccc1)c1ccc(O)cc1O
InChIKey: ZXDDPOHVAMWLBH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 214.22, ALogP 2.33, HBA 3, HBD 2, PSA 57.53, QED 0.75
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc(CCC(F)(F)F)cc4)n3)cc2)C1
InChIKey: XYFAADCQOGUWOC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 5 expressed in CHO cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 431.41, ALogP 4.41, HBA 5, HBD 1, PSA 79.46, QED 0.6
Compound (SMILES): CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12
InChIKey: LXMSZDCAJNLERA-ZHYRCANASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human estrogen receptor
Measurement: Ki > 1100 nM (pChEMBL 5.959000110626221)
Descriptors: MW 416.58, ALogP 4.85, HBA 5, HBD 0, PSA 60.44, QED 0.57
Compound (SMILES): O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
InChIKey: RDYMFSUJUZBWLH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.93, ALogP 3.69, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl
InChIKey: FRCCEHPWNOQAEU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.32, ALogP 5.24, HBA 0, HBD 0, PSA 0, QED 0.4
Compound (SMILES): CCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChIKey: BGRJTUBHPOOWDU-LLVKDONJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.43, ALogP 0.56, HBA 5, HBD 2, PSA 101.73, QED 0.79
Compound (SMILES): CNCCN(C)c1cc(C)c2cc(NC(=O)COc3ccc(Cl)cc3Cl)ccc2n1
InChIKey: ZKAMUYRESJQUBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory concentration against human 5-hydroxytryptamine 2C receptor expressed in CHO-K1 cells using [3H]mesulergine
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 447.37, ALogP 4.52, HBA 5, HBD 2, PSA 66.49, QED 0.53
Compound (SMILES): Cc1cc(NCCN(C)C)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: ZZOFPJLORHEXGT-IZZDOVSWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory concentration against human 5-hydroxytryptamine 2C receptor expressed in CHO-K1 cells using [3H]mesulergine
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 458.48, ALogP 5.07, HBA 5, HBD 2, PSA 66.49, QED 0.46
Compound (SMILES): O=C(O)C1(c2ccc(-c3ccc(Cl)c(Cl)c3)c(F)c2)CC1
InChIKey: LIYLTQQDABRNRX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Interaction with human cytochrome P450 isoform 3A4 expressed in baculovirus-insect cells
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 325.17, ALogP 4.92, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): CC1(C)CCC(c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3F)cc2)CC1
InChIKey: CCTCISPYUXWOGO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Interaction with human cytochrome P450 isoform 3A4 expressed in baculovirus-insect cells
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 366.48, ALogP 6.29, HBA 1, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CCN1CCCC1CNc1cc(C)c2cc(NC(=O)COc3ccc(OC(F)(F)F)cc3)ccc2n1
InChIKey: WTECJAHWHNJGGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory concentration against human 5-hydroxytryptamine 2C receptor expressed in CHO-K1 cells using [3H]mesulergine
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 502.54, ALogP 5.36, HBA 6, HBD 2, PSA 75.72, QED 0.41
Compound (SMILES): Cc1cc(NCCCN(C)C)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: IRTFNVYFUVVXDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory concentration against human 5-hydroxytryptamine 2C receptor expressed in CHO-K1 cells using [3H]mesulergine
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 476.5, ALogP 4.82, HBA 6, HBD 2, PSA 75.72, QED 0.41
Compound (SMILES): Cc1cc(OCCN(C)C)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12
InChIKey: GKDBTHSYQZTDAJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibitory concentration against muscarinic acetylcholine receptor M2
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 448.35, ALogP 4.81, HBA 5, HBD 1, PSA 63.69, QED 0.54
Compound (SMILES): Cc1cc(N(C)CCO)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12
InChIKey: FKLOHGYBYOWNQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory concentration against human 5-hydroxytryptamine 2C receptor expressed in CHO-K1 cells using [3H]mesulergine
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 434.32, ALogP 4.3, HBA 5, HBD 2, PSA 74.69, QED 0.58
Compound (SMILES): Cc1cc(N(C)CCO)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: WTOMXQPJJMYNRR-BJMVGYQFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory concentration against human 5-hydroxytryptamine 2C receptor expressed in CHO-K1 cells using [3H]mesulergine
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.44, ALogP 4.52, HBA 5, HBD 2, PSA 74.69, QED 0.52
Compound (SMILES): CC1(C)CC(Oc2ccc(-c3ccc(C4(C(=O)O)CC4)cc3F)cc2)CC(C)(C)C1
InChIKey: NPPAGUSXMQPYGP-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibitory concentration against beta-amyloid-42 (Abeta42) secretion was evaluated in human neuroglioma cells (H4-APP695NL)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 410.53, ALogP 6.59, HBA 2, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)c2ccccc2I)c2ccccc21
InChIKey: KSLCYQTUSSEGPT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Binding affinity towards mouse hippocampal membranes cannabinoid receptor 1 using [3H]SR-141,716A
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 458.34, ALogP 4.96, HBA 3, HBD 0, PSA 25.24, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: GCKMFJBGXUYNAG-HLXURNFRSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.46, ALogP 4.27, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): Cc1csc2c(N3CCN(C(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)ncnc12
InChIKey: NJQQVASVGXHRDC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 437.45, ALogP 4.25, HBA 6, HBD 1, PSA 70.59, QED 0.66
Compound (SMILES): Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN3CCOCC3)sc21
InChIKey: WRWZKICFIPWGNY-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of human alpha DNA polymerase (95 uL) activity in a solution containg 6.4 mM HEPES (pH 7.5) upon incubation for 12 minutes at 26 degrees C with the compound dissolved in DMSO
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 431.95, ALogP 3.02, HBA 6, HBD 1, PSA 63.57, QED 0.67
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cnc2ccc(CCCO)cc2c1O
InChIKey: VMPDJKLCDOCUMM-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Varicella-zoster virus (strain Dumas) (HHV-3) (Human herpesvirus 3)
UniProt: P09252
Assay: Inhibition of Varicella-Zoster virus DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 degrees C
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 370.84, ALogP 3.45, HBA 4, HBD 3, PSA 82.45, QED 0.62
Compound (SMILES): Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN3CCOCC3)ccc21
InChIKey: SXLQSQMKOYVAAW-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Varicella-zoster virus (strain Dumas) (HHV-3) (Human herpesvirus 3)
UniProt: P09252
Assay: Inhibition of Varicella-Zoster virus DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 degrees C
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 425.92, ALogP 2.95, HBA 5, HBD 1, PSA 63.57, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)Nc2ccon2)cc1Nc1ncnc(NC2CCCC2)c1C#N
InChIKey: JLIDQWKTZPUAMJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibitory concentration against JAK3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.45, ALogP 4, HBA 8, HBD 3, PSA 128.76, QED 0.56
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: KLGDIFUIQLJAAR-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 60 min reaction time after substrate addition.
Measurement: IC50 = 7.69 nM (pChEMBL 8.109999656677246)
Descriptors: MW 421.91, ALogP 2.99, HBA 6, HBD 1, PSA 71.11, QED 0.8
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: KUPKOIOPQVEAPX-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 423.9, ALogP 3.9, HBA 5, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): CN(C)c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIKey: SDPNOIGDWTUQEV-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 6.75 nM (pChEMBL 8.170000076293945)
Descriptors: MW 379.87, ALogP 3.22, HBA 5, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCNCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: RCVMZVZBCGIKNQ-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 60 min reaction time after substrate addition.
Measurement: IC50 = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 438.91, ALogP 2.71, HBA 6, HBD 2, PSA 73.91, QED 0.75
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: CWYUNIAGLBIPIP-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 60 min reaction time after substrate addition.
Measurement: IC50 = 0.725 nM (pChEMBL 9.140000343322754)
Descriptors: MW 419.89, ALogP 3.28, HBA 5, HBD 1, PSA 78.95, QED 0.81
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: KGFYHTZWPPHNLQ-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 435.89, ALogP 2.52, HBA 6, HBD 1, PSA 88.18, QED 0.78
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: XVBPEQFOAPLQGK-LBPRGKRZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 60 min reaction time after substrate addition.
Measurement: IC50 = 0.237 nM (pChEMBL 9.619999885559082)
Descriptors: MW 453.88, ALogP 2.66, HBA 6, HBD 1, PSA 88.18, QED 0.75
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)c(C(F)(F)F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: DRBHMPWPYAXXIX-LBPRGKRZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 60 min reaction time after substrate addition.
Measurement: IC50 = 0.834 nM (pChEMBL 9.079999923706055)
Descriptors: MW 503.89, ALogP 3.54, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): O=C(NC[C@@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: KGFYHTZWPPHNLQ-CQSZACIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 60 min reaction time after substrate addition.
Measurement: IC50 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 435.89, ALogP 2.52, HBA 6, HBD 1, PSA 88.18, QED 0.78
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Br)s1
InChIKey: RPXYGWOWNPRMRE-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 0.739 nM (pChEMBL 9.130000114440918)
Descriptors: MW 480.34, ALogP 2.63, HBA 6, HBD 1, PSA 88.18, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)NC[C@H]2CN(c3ccc(N4CCOCC4=O)cc3)C(=O)O2)s1
InChIKey: YWRVKEHHSZEJNV-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 60 min reaction time after substrate addition.
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 415.47, ALogP 2.17, HBA 6, HBD 1, PSA 88.18, QED 0.81
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Br)o1
InChIKey: ITNMNPHEONYWAC-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 3.61 nM (pChEMBL 8.4399995803833)
Descriptors: MW 464.27, ALogP 2.16, HBA 6, HBD 1, PSA 101.32, QED 0.73
Compound (SMILES): Nc1cc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)ccc1N1CCOCC1=O
InChIKey: INLXEGDYWOAZAA-LBPRGKRZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 60 min reaction time after substrate addition.
Measurement: IC50 = 0.787 nM (pChEMBL 9.100000381469727)
Descriptors: MW 450.9, ALogP 2.1, HBA 7, HBD 2, PSA 114.2, QED 0.67
Compound (SMILES): Cc1cc(N2CCOCC2)ccc1N1C[C@H](CNC(=O)c2ccc(Cl)s2)OC1=O
InChIKey: OYFFEZUIIXCYJD-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 60 min reaction time after substrate addition.
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 435.93, ALogP 3.3, HBA 6, HBD 1, PSA 71.11, QED 0.78
Compound (SMILES): CCCN(CCC)C1CCn2nccc2C1
InChIKey: LVAZPFMWSRDRRK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Binding affinity (low) towards porcine dopamine receptor 1 against radioligand [3H]-SCH- 23390
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 221.35, ALogP 2.32, HBA 3, HBD 0, PSA 21.06, QED 0.76
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2nccc2C1
InChIKey: LVAZPFMWSRDRRK-GFCCVEGCSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine receptor 4.4 expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 221.35, ALogP 2.32, HBA 3, HBD 0, PSA 21.06, QED 0.76
Compound (SMILES): CCCN(CCC)[C@H]1CCn2nccc2C1
InChIKey: LVAZPFMWSRDRRK-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: High binding affinity towards human dopamine receptor 2 (short) expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 221.35, ALogP 2.32, HBA 3, HBD 0, PSA 21.06, QED 0.76
Compound (SMILES): CCCN(CCC)C1CCn2ncc(Cl)c2C1
InChIKey: SHBKBFYVWDZZMP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: High binding affinity towards human dopamine receptor 3 expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 255.79, ALogP 2.97, HBA 3, HBD 0, PSA 21.06, QED 0.81
Compound (SMILES): CCCNC1CCn2ncc(C(=O)OC)c2C1
InChIKey: YTVZWXSONDLPSZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine receptor 4.4 expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 237.3, ALogP 0.98, HBA 5, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): CCCN(CCC)C1CCn2ncc(C(=O)OC)c2C1
InChIKey: PBNAEPBSIPQZEL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine receptor 4.4 expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 279.38, ALogP 2.11, HBA 5, HBD 0, PSA 47.36, QED 0.75
Compound (SMILES): CCCN(CCC)C1CCn2ncc(CO)c2C1
InChIKey: RVLMLEAKRSXVHD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine receptor 4.4 expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 251.37, ALogP 1.81, HBA 4, HBD 1, PSA 41.29, QED 0.84
Compound (SMILES): CCCN(CCC)C1CCn2ncc(C=O)c2C1
InChIKey: GFJQMJYOLGYPBB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine receptor 4.4 expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 249.36, ALogP 2.13, HBA 4, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: UDUYCVOUOVCOFL-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 60 min reaction time after substrate addition.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 455.96, ALogP 3.85, HBA 6, HBD 1, PSA 61.88, QED 0.74
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: MAOZUYDDGGFCKF-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 2.76 nM (pChEMBL 8.5600004196167)
Descriptors: MW 439.9, ALogP 3.13, HBA 6, HBD 1, PSA 71.11, QED 0.77
Compound (SMILES): C=C[C@H]1OC2(CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O[C@@H]1C=C
InChIKey: GXCHQFWNFMZMSC-ZLNRFVROSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human estrogen receptor alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.47, ALogP 4.99, HBA 4, HBD 0, PSA 36.28, QED 0.69
Compound (SMILES): O=C(O)COc1cccc2c1CC[C@](O)(COC(=O)N(c1ccccc1)c1ccccc1)C2
InChIKey: UZJAIYJXBYWENR-AREMUKBSSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Displacement of [3H]PGF-2 from human Prostanoid FP receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447.49, ALogP 4.34, HBA 5, HBD 2, PSA 96.3, QED 0.56
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(C)CC5)cn4)sc23)c(Cl)cc1Cl
InChIKey: IBRPSHUYWHRYQA-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibitory activity against PDK1
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 539.49, ALogP 6.04, HBA 8, HBD 1, PSA 77.31, QED 0.32
Compound (SMILES): O=C(NCCO)c1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1
InChIKey: VJYIHZYIBQTDLP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 484.89, ALogP 4.93, HBA 6, HBD 3, PSA 96.37, QED 0.31
Compound (SMILES): CNC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)C[C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIKey: UHBHXSDKGLPPGO-HTDHLNIYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human acidic mammalian chitinase
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 675.7, ALogP -2.79, HBA 9, HBD 10, PSA 288.32, QED 0.08
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(N3CCNCC3)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: RSIVRPBUNKODPD-ZEQRLZLVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Potency against Cathepsin S in Ramos cells by whole cell enzyme occupancy assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 487.57, ALogP 4.01, HBA 5, HBD 3, PSA 80.19, QED 0.47
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc2c1OCO2
InChIKey: AXQQFUIYRITDQF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.32, ALogP 2.35, HBA 7, HBD 2, PSA 106.96, QED 0.87
Compound (SMILES): CC(C)(CC(O)(CC1CCCCC1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1
InChIKey: OMIMAFBBRNJDDU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 435.56, ALogP 5.36, HBA 4, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): COc1ccc2cc(-c3cccnc3)ccc2c1
InChIKey: DCVWYSMRLGKIJB-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) were grown to confluency on 24-well cell culture plates with 1.9 cm^2 culture area per well (Nunc, Roskilde, Denmark). Before the test, the DMEM culture medium present was removed, and 450 μl of fresh DMEM with inhibitor was added for at least three concentrations to each well to determine the IC50. After preincubation (60 min, 37 °C.), the reaction was started by adding 50 μl of DMEM with 2.5 μl of solution of the substrate 11-deoxycorticosterone (20 μM, containing 1.25 nCi of [4-14C]11-deoxycorticosterone in ethanol). Thereafter, the plate was stored at 37 °C. and 5% CO2 in a CO2 incubator. The V79 MZh 11B1 cells were incubated for 120 min, and the V79 MZh 11B2 cells were incubated for 40 min. Controls without inhibitor were treated in the same way. The enzyme reactions were quenched by extracting the supernatant with 500 μl of EtOAc. The samples were centrifuged (10,000 g, 2 min), the solvent was removed and evaporated. The residue was taken up in 10 μl of chloroform and analyzed by HPTLC (see below).
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 235.29, ALogP 3.91, HBA 2, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): CN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIKey: FIVYCSWOCXEWSE-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against human cathepsin B
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 466.61, ALogP 2.63, HBA 7, HBD 2, PSA 101.36, QED 0.63
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(N4CCNCC4)cc3)cc2)CCCCC1
InChIKey: ZDEDZSBCUXOIBZ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 445.57, ALogP 2.84, HBA 5, HBD 3, PSA 97.26, QED 0.59
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3cc(N(C)C)ccc32)cc2c1OCO2
InChIKey: LDQYATFLTIHISD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.39, ALogP 2.71, HBA 7, HBD 1, PSA 89.97, QED 0.89
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC(C)(C)c3cc(F)ccc3O)C(F)(F)F)cc12
InChIKey: NLPNUYHHRWOSGM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant glucocorticoid receptor expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 468.4, ALogP 3.94, HBA 6, HBD 3, PSA 112.66, QED 0.49
Compound (SMILES): c1cncc(-c2ccc3ccccc3c2)c1
InChIKey: JVWGLICJXUMGHN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione as substrate by 3H2O-method
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 205.26, ALogP 3.9, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): CCc1c(NC(=O)OCCn2ccnc2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIKey: VTLGISZPEUFMGV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory concentration against FAK cytoplasmic sequence; Reported as mean (variability <15%)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 521.59, ALogP 4.88, HBA 10, HBD 2, PSA 116.19, QED 0.28
Compound (SMILES): COc1ccc2ccc(-c3cccnc3)c(Cl)c2c1
InChIKey: KRLGQBXIHBDUPS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione as substrate by 3H2O-method
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 269.73, ALogP 4.56, HBA 2, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: OGWAJJGAXANYMJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Affinity towards cloned Opioid receptor delta 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 443.98, ALogP 3.45, HBA 5, HBD 1, PSA 51.29, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: AOENLUNXEDMDRT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Affinity towards cloned Opioid receptor delta 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.52, ALogP 2.94, HBA 5, HBD 1, PSA 51.29, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(-c4ccccc4)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: WJYDVXOBGXFRGI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Affinity towards cloned Opioid receptor delta 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 485.63, ALogP 4.47, HBA 5, HBD 1, PSA 51.29, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: DZKYLEMMURXALW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Affinity towards cloned Opioid receptor delta 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 477.53, ALogP 3.82, HBA 5, HBD 1, PSA 51.29, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(SC)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: BNXUKTBRYQQOIZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Affinity towards cloned Opioid receptor delta 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 455.63, ALogP 3.52, HBA 6, HBD 1, PSA 51.29, QED 0.7
Compound (SMILES): COc1ccccc1N1CCC(C(=O)Nc2ccc(OC)c(N3CCN(C)CC3)c2)CC1
InChIKey: SYERHDJULLPKRY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Affinity towards cloned Opioid receptor delta 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.57, ALogP 3.31, HBA 6, HBD 1, PSA 57.28, QED 0.75