lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2)C1CCCC1
InChIKey: SZUSEKXWOXTNQR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.5, ALogP 5.3, HBA 3, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): Cc1ccc(-n2c(=O)c3cc4c(=O)n(-c5ccc(C)c(C)c5)c(=O)c4c(C(=O)c4ccc(C(=O)O)cc4)c3c2=O)cc1C
InChIKey: HCVOMYUMZYAHRX-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1957, AID1958, AID1992, AID2004, AID2070, AID2074, AID2684, AID488861]
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 572.57, ALogP 4.05, HBA 8, HBD 1, PSA 132.51, QED 0.31
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)CC(c2ccc(OC)cc2)CC3=O)cc1
InChIKey: YAZDNYWWTMWVFY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.43, ALogP 4.15, HBA 6, HBD 1, PSA 73.34, QED 0.72
Compound (SMILES): CCOC(=O)C1=C(C)C(c2cccc(Oc3ccccc3)c2)NC(S)=N1
InChIKey: DCPJOTJWFRACTE-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 368.46, ALogP 4.25, HBA 5, HBD 2, PSA 59.92, QED 0.61
Compound (SMILES): CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1CC(C)C
InChIKey: ITUQLOOXEGJNBY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 359.47, ALogP 3.71, HBA 5, HBD 0, PSA 63.68, QED 0.51
Compound (SMILES): COc1ccc(NC(C)=O)cc1NC(C)C(=O)Nc1cccc2ccccc12
InChIKey: IVRAWRDLQPPDJA-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 377.44, ALogP 4.25, HBA 4, HBD 3, PSA 79.46, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIKey: DPLFWVGSDMHTLV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.9, ALogP 2.86, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): CCCCN(CC)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3cc(C)cc(C)c3s2)cc1.Cl
InChIKey: QPBPBGAZDUHFBN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 530.76, ALogP 5.32, HBA 6, HBD 0, PSA 73.82, QED 0.32
Compound (SMILES): Cc1cc(C)c2cc3c(ccn3C3OC[C@H](O)[C@H](O)[C@H]3O)cc2n1.Cl
InChIKey: YWPSUUPMWGSKRC-MSJCDIPASA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 328.37, ALogP 1.42, HBA 6, HBD 3, PSA 87.74, QED 0.63
Compound (SMILES): Cc1cc(C)c2cc(C#N)c(NCCOC(=O)c3ccccc3C)nc2c1
InChIKey: KQPIFLSXABRUQY-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 359.43, ALogP 4.3, HBA 5, HBD 1, PSA 75.01, QED 0.54
Compound (SMILES): CCCc1c(C(=O)Nc2ccc(N3CCOCC3)cc2)cnn1-c1ccccc1
InChIKey: FXXFKJZHMNRHDQ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 390.49, ALogP 3.91, HBA 5, HBD 1, PSA 59.39, QED 0.69
Compound (SMILES): C[C@@H](COc1ccccc1)N(CCCl)Cc1ccccc1
InChIKey: QZVCTJOXCFMACW-INIZCTEOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 303.83, ALogP 4.19, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): Cc1ccc2nc(NC(=O)CCn3cccc3)sc2c1
InChIKey: GNBLGPRKMYUYET-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.37, ALogP 3.44, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): Cc1csc2nc(CCNS(=O)(=O)c3ccc4c(c3)OCCO4)cn12
InChIKey: PALKUGYOJSTYIP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 17060.6 nM (pChEMBL 4.769999980926514)
Descriptors: MW 379.46, ALogP 2, HBA 7, HBD 1, PSA 81.93, QED 0.73
Compound (SMILES): CCn1nnc(-c2ccccc2NC(=O)c2cc(OC)cc(OC)c2)n1
InChIKey: ILOOIPBRNKAWPI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.38, ALogP 2.63, HBA 7, HBD 1, PSA 91.16, QED 0.73
Compound (SMILES): CC(=O)Oc1ccc2c(=O)oc(-c3ccccc3C)nc2c1
InChIKey: QEWGXGMQJNXGMV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 295.29, ALogP 3.09, HBA 5, HBD 0, PSA 69.4, QED 0.54
Compound (SMILES): O=C(Cc1ccc2c(c1)CCCC2)Nc1ccccc1Cl
InChIKey: AHDURFZDPPDAKA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 299.8, ALogP 4.4, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): CN(C)c1ccc(-c2ccc3ncnc(N4CCNCC4)c3c2)cc1
InChIKey: BUUPDGYQVJBVPQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.44, ALogP 2.77, HBA 5, HBD 1, PSA 44.29, QED 0.8
Compound (SMILES): COc1cccc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)c1
InChIKey: NDKBEFOFFYHKRK-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 386.44, ALogP 1.5, HBA 8, HBD 3, PSA 124.16, QED 0.57
Compound (SMILES): CCC(c1nnc(SCC(=O)Nc2nnc(-c3ccccc3)o2)n1Cc1ccccc1)N(C)C
InChIKey: ANPOYQGOJKSRRN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 477.59, ALogP 4.12, HBA 9, HBD 1, PSA 101.97, QED 0.34
Compound (SMILES): C[C@@H]1Cc2cc3c(cc2C(c2ccc(N)cc2)=NN1)OCO3
InChIKey: AQTITSBNGSVQNZ-SNVBAGLBSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 295.34, ALogP 2.28, HBA 5, HBD 2, PSA 68.87, QED 0.79
Compound (SMILES): N=c1c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
InChIKey: JQEAVWONIQJLNL-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 = 24370 nM (pChEMBL 4.610000133514404)
Descriptors: MW 407.47, ALogP 2.15, HBA 7, HBD 2, PSA 101.48, QED 0.65
Compound (SMILES): BrC/C=C/CBr
InChIKey: RMXLHIUHKIVPAB-OWOJBTEDSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 213.9, ALogP 2.33, HBA 0, HBD 0, PSA 0, QED 0.49
Compound (SMILES): Nn1c(SC/C=C/c2ccccc2)nnc1-c1ccccn1
InChIKey: ZCPQYTKYTCLLAN-RMKNXTFCSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  23974 nM (pChEMBL 4.619999885559082)
Descriptors: MW 309.4, ALogP 2.86, HBA 6, HBD 1, PSA 69.62, QED 0.58
Compound (SMILES): COc1ccc(N2CCN(C(C)C(=O)N3CC(C)OC(C)C3)CC2)cc1.O=C(O)C(=O)O
InChIKey: SSEQAWLQYQUHEK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 361.49, ALogP 1.84, HBA 5, HBD 0, PSA 45.25, QED 0.82
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1
InChIKey: MFCLTVZDMMUTID-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 352.48, ALogP 3.96, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): COc1cc2[nH]c(=O)n(CCC(=O)N3CCN(c4cc(Cl)ccc4C)CC3)c(=O)c2cc1OC
InChIKey: JNFKVZRHCFFHIM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 486.96, ALogP 2.41, HBA 7, HBD 1, PSA 96.87, QED 0.57
Compound (SMILES): N#Cc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIKey: JIOIHUOULVCBLZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.54, ALogP 2.85, HBA 6, HBD 1, PSA 116.57, QED 0.61
Compound (SMILES): O=C1OC(/C(=C\Nc2cc(Cl)ccc2O)[N+](=O)[O-])c2ccccc21
InChIKey: LPWFEDGLJDFTSH-MDWZMJQESA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.73, ALogP 3.49, HBA 6, HBD 2, PSA 101.7, QED 0.38
Compound (SMILES): Cc1cccc(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)c1
InChIKey: VKSFAFPCPKCRHR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.35, ALogP 4.14, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): Cc1ccc(CCCOC(=O)C[N+]2(C)CCCCC2)cc1.[I-]
InChIKey: UIGAOGBWTXOVEK-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 290.43, ALogP 3.1, HBA 2, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): CC(C)CSc1ncc(-c2cccc(C(F)(F)F)c2)cn1
InChIKey: GASDPMPZCJJZIN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 312.36, ALogP 4.91, HBA 3, HBD 0, PSA 25.78, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)c2c(NC(=O)c3ccncc3)sc3c2CCCC3)cc1
InChIKey: FDEQVSMQTOESII-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.48, ALogP 4.81, HBA 4, HBD 1, PSA 59.06, QED 0.66
Compound (SMILES): COc1ccccc1-n1cnc2sc(-c3ccccc3)cc2c1=O
InChIKey: GFBUKFKZHZJOQX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 334.4, ALogP 4.12, HBA 5, HBD 0, PSA 44.12, QED 0.57
Compound (SMILES): CCOC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
InChIKey: QFNUTSJINRSJPE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.35, ALogP 2.98, HBA 7, HBD 1, PSA 96.17, QED 0.58
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1
InChIKey: QFFJEQMHGFHMDH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 316.32, ALogP 1.73, HBA 7, HBD 1, PSA 89.72, QED 0.92
Compound (SMILES): CC[C@@]1(O)C(=O)COc2c1cc1n(c2=O)Cc2c-1nc1cccc(C(C)C)c1c2[Si](C)(C)C
InChIKey: QUZNXHMPHDVLAN-SANMLTNESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 462.62
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(NC2CC2)c2ccccc2n1
InChIKey: GTAZEEQWDBJGNG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.33, ALogP 4.89, HBA 3, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): O=C(Nc1nc(N2C(=O)c3ccccc3C2=O)n(-c2ccccc2)n1)c1ccccc1
InChIKey: CUAZZICGXJKTOO-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 31771 nM (pChEMBL 4.5)
Descriptors: MW 409.41, ALogP 3.32, HBA 6, HBD 1, PSA 97.19, QED 0.52
Compound (SMILES): CCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O
InChIKey: QXFJYDSDJCSXIL-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 412.45, ALogP 4.44, HBA 6, HBD 1, PSA 126.27, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O
InChIKey: NHWGXRZDJGKAKH-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 468.55, ALogP 6, HBA 6, HBD 1, PSA 126.27, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O
InChIKey: QKGVGYNAICHRDY-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 524.66, ALogP 7.56, HBA 6, HBD 1, PSA 126.27, QED 0.07
Compound (SMILES): CC1(C)Oc2ccc3c(c2CC1O)O[C@H]1c2ccc(O)cc2OC[C@@H]31
InChIKey: ZCLUCQDBFSBCJB-OZIHFDBSSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 10 mins by spectrofluorimetry
Measurement: IC50 = 77100 nM (pChEMBL 4.110000133514404)
Descriptors: MW 340.38, ALogP 3.08, HBA 5, HBD 2, PSA 68.15, QED 0.77
Compound (SMILES): CC1(C)Oc2ccc3c(c2CC1O)O[C@@H]1c2ccc(O)cc2OC[C@H]31
InChIKey: ZCLUCQDBFSBCJB-LJMFKLJISA-N
Target: Sialidase (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: P0C6E9
Assay: Inhibition of Vibrio cholerae neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 30 mins by spectrofluorimetry
Measurement: IC50 = 77730 nM (pChEMBL 4.110000133514404)
Descriptors: MW 340.38, ALogP 3.08, HBA 5, HBD 2, PSA 68.15, QED 0.77
Compound (SMILES): Nc1n[nH]c2nc(N3CCC(F)CC3)c3c(c12)CCN(Cc1ccccc1)C3
InChIKey: UMVHTJBYCVSGRZ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.47, ALogP 3.04, HBA 5, HBD 2, PSA 74.07, QED 0.73
Compound (SMILES): Nc1n[nH]c2nc(N3CCOCC3)c3c(c12)CCN(Cc1ccccc1)C3
InChIKey: FSFMFLKTKIVZGE-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.45, ALogP 1.94, HBA 6, HBD 2, PSA 83.3, QED 0.74
Compound (SMILES): Nc1n[nH]c2nc(N3CCNCC3)c3c(c12)CCN(Cc1ccccc1)C3
InChIKey: DBTYVHTVNGKJBW-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.47, ALogP 1.51, HBA 6, HBD 3, PSA 86.1, QED 0.65
Compound (SMILES): CN1CCN(c2nc3[nH]nc(N)c3c3c2CN(Cc2ccccc2)CC3)CC1
InChIKey: PZCBNEUZLXSSJZ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.5, ALogP 1.85, HBA 6, HBD 2, PSA 77.31, QED 0.73
Compound (SMILES): CN(C)c1nc2[nH]nc(N)c2c2c1CN(Cc1ccccc1)CC2
InChIKey: UKKOSSBKCMUUMV-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 322.42, ALogP 2.16, HBA 5, HBD 2, PSA 74.07, QED 0.77
Compound (SMILES): Cc1c(Cc2ccccc2)nc(SCCc2ccccc2)[nH]c1=O
InChIKey: ODLNKEIYPAAAJT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by ELISA
Measurement: IC50 = 59610 nM (pChEMBL 4.21999979019165)
Descriptors: MW 336.46, ALogP 4, HBA 3, HBD 1, PSA 45.75, QED 0.55
Compound (SMILES): Cc1c(Cc2ccccc2)nc(SCCCc2ccccc2)[nH]c1=O
InChIKey: ARCADXDABKAHPL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by ELISA
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 350.49, ALogP 4.39, HBA 3, HBD 1, PSA 45.75, QED 0.39
Compound (SMILES): Cc1ccccc1CSc1nc(Cc2ccccc2)c(C)c(=O)[nH]1
InChIKey: DYQAQGJNXIRGRZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.46, ALogP 4.27, HBA 3, HBD 1, PSA 45.75, QED 0.56
Compound (SMILES): COc1cccc(CSc2nc(Cc3ccccc3)c(C)c(=O)[nH]2)c1
InChIKey: XQPIPMUUVHHEQP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by ELISA
Measurement: IC50 = 48740 nM (pChEMBL 4.309999942779541)
Descriptors: MW 352.46, ALogP 3.97, HBA 4, HBD 1, PSA 54.98, QED 0.54
Compound (SMILES): COc1ccc(OC(=O)N[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
InChIKey: XNHMRQTVHXPYQE-XOKHGSTOSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as icilin-induced calcium elevation
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 305.42, ALogP 4.24, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: QZKRGSZFPSVKGV-IVNQQCGBSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as icilin-induced calcium elevation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.53, ALogP 4.72, HBA 1, HBD 2, PSA 41.13, QED 0.77
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)NCCc1cc2cc(O)ccc2[nH]1
InChIKey: LYSKZSZXKTWRSM-HEFCMCLBSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as icilin-induced calcium elevation
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 357.5, ALogP 4.18, HBA 2, HBD 4, PSA 77.15, QED 0.65
Compound (SMILES): COc1cc(CNC(=O)N[C@@H]2C[C@H](C)CC[C@H]2C(C)C)ccc1O
InChIKey: CJWPIYNBDPZTMW-VNQPRFMTSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as icilin-induced calcium elevation
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.46, ALogP 3.66, HBA 3, HBD 3, PSA 70.59, QED 0.77
Compound (SMILES): CC(C)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cccc(S(C)(=O)=O)c2)c1
InChIKey: ISMQLWMZRUKHEF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from LXRbeta ligand binding domain
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 469.53, ALogP 7.11, HBA 3, HBD 0, PSA 47.03, QED 0.32
Compound (SMILES): CCS(=O)(=O)c1cccc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: VJEBBKVWKHODQJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from LXRbeta ligand binding domain
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 441.47, ALogP 6.38, HBA 3, HBD 0, PSA 47.03, QED 0.37
Compound (SMILES): CCS(=O)(=O)c1cccc(-c2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: JVIDKHNOLQEIJP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from LXRbeta ligand binding domain
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 455.5, ALogP 6.69, HBA 3, HBD 0, PSA 47.03, QED 0.34
Compound (SMILES): Cc1ccc(-c2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)cc1S(C)(=O)=O
InChIKey: APHRFSGOWKZUGE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from LXRbeta ligand binding domain
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 455.5, ALogP 6.61, HBA 3, HBD 0, PSA 47.03, QED 0.35
Compound (SMILES): O=C(CNc1ccccc1C(F)(F)F)N1CCCN(Cc2nc3ccccc3[nH]2)CC1
InChIKey: YOBOIEILBMDGIV-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel alpha1G expressed in human HEK293 cells assessed as inhibition of peak currents by whole-cell patch-clamp method
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 431.46, ALogP 3.73, HBA 4, HBD 2, PSA 64.26, QED 0.65
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2c(Cl)cc(Cl)cc2Cl)C1c1cccc([N+](=O)[O-])c1
InChIKey: KZTUCFYJHTUTCB-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 525.77, ALogP 5.71, HBA 7, HBD 1, PSA 107.77, QED 0.29
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc(F)c(F)c2)C1c1cccc([N+](=O)[O-])c1
InChIKey: UFHXNXAALIBDJD-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 458.42, ALogP 4.02, HBA 7, HBD 1, PSA 107.77, QED 0.4
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2cccc(F)c2)C1c1cccc([N+](=O)[O-])c1
InChIKey: JFLATWYOHSKCDI-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 440.43, ALogP 3.89, HBA 7, HBD 1, PSA 107.77, QED 0.41
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1c1cccc([N+](=O)[O-])c1
InChIKey: OCGGXPVGFLYDKY-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 512.43, ALogP 3.56, HBA 11, HBD 1, PSA 194.05, QED 0.31
Compound (SMILES): C=C(C)[C@H]1Cc2c(oc3c4c(cc(O)c3c2=O)OC(C)(C)C=C4)-c2c(O)cc(O)c(O)c21
InChIKey: ZIYAGIMFLYOZDS-GFCCVEGCSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of NFkappa p50 isolated from nuclear extract of human HeLa cells assessed as blockade of binding to biotinylated consesus sequence by chemiluminescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 434.44, ALogP 4.68, HBA 7, HBD 4, PSA 120.36, QED 0.25
Compound (SMILES): O=C(NCc1ccc(O)c(O)c1)c1ccc2c(Cl)cc(Cl)c(O)c2n1
InChIKey: RTIAMATWOMLIHZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.2, ALogP 3.59, HBA 5, HBD 4, PSA 102.68, QED 0.52
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O
InChIKey: XGSJSRKHVBKJED-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 524.66, ALogP 7.56, HBA 6, HBD 1, PSA 126.27, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1ccccc1F)C2=O
InChIKey: XFCPOJWWVGQNNN-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 497.66, ALogP 7.79, HBA 4, HBD 1, PSA 83.13, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1cccc(F)c1)C2=O
InChIKey: SVYPPIHKGJOOMT-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 497.66, ALogP 7.79, HBA 4, HBD 1, PSA 83.13, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1ccc(F)cc1)C2=O
InChIKey: XVUPOVILCQEGHV-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 497.66, ALogP 7.79, HBA 4, HBD 1, PSA 83.13, QED 0.13
Compound (SMILES): NC1=C(Cl)C(=O)c2ncccc2C1=O
InChIKey: KWGIFJNXSKZGKI-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myosin-2A interaction using fluorescein-tagged myosin-2A peptide (1908 to 1923 residues) by fluorescence polarization assay
Measurement: EC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 208.6, ALogP 0.87, HBA 4, HBD 1, PSA 73.05, QED 0.69
Compound (SMILES): CC(C)Nc1nc2[nH]nc(N)c2c2c1CN(Cc1ccccc1)CC2
InChIKey: HRFFYPNVGHVTPQ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 2.92, HBA 5, HBD 3, PSA 82.86, QED 0.68
Compound (SMILES): Nc1n[nH]c2nc(NC3CCCCC3)c3c(c12)CCN(Cc1ccccc1)C3
InChIKey: ANCYCLDLQNJWMK-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.51, ALogP 3.84, HBA 5, HBD 3, PSA 82.86, QED 0.64
Compound (SMILES): Nc1n[nH]c2nc(Nc3ccccc3)c3c(c12)CCN(Cc1ccccc1)C3
InChIKey: QTEUXOQHRNHJMW-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 370.46, ALogP 3.84, HBA 5, HBD 3, PSA 82.86, QED 0.51
Compound (SMILES): Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(Cc1ccccn1)C3
InChIKey: CRLXKMQYJHQNGC-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 6779 nM (pChEMBL 5.170000076293945)
Descriptors: MW 363.47, ALogP 2.48, HBA 6, HBD 2, PSA 86.96, QED 0.74
Compound (SMILES): Cc1c(Cc2ccccc2)nc(SC(C)c2ccccc2)[nH]c1=O
InChIKey: LEFCKLPKGIVDEZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.46, ALogP 4.52, HBA 3, HBD 1, PSA 45.75, QED 0.55
Compound (SMILES): CCOCSc1nc(Cc2ccccc2)c(C)c(=O)[nH]1
InChIKey: WRJWRYWHZITTLM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by ELISA
Measurement: IC50 = 51660 nM (pChEMBL 4.289999961853027)
Descriptors: MW 290.39, ALogP 2.76, HBA 4, HBD 1, PSA 54.98, QED 0.38
Compound (SMILES): Cc1c(Cc2ccccc2)nc(SCOCc2ccccc2)[nH]c1=O
InChIKey: ALYJTYVFKRHVRO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by ELISA
Measurement: IC50 = 19010 nM (pChEMBL 4.71999979019165)
Descriptors: MW 352.46, ALogP 3.94, HBA 4, HBD 1, PSA 54.98, QED 0.3
Compound (SMILES): O=c1ccn2c(-c3ccc(F)cc3F)cccc2c1-c1c(F)cccc1F
InChIKey: FMRNKJBMXLVUBM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUI1
Assay: Inhibition of mouse p38beta assessed as reduction in GST-ATF2 substrate phosphorylation by SPA assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 369.32, ALogP 5.19, HBA 2, HBD 0, PSA 21.48, QED 0.45
Compound (SMILES): N#Cc1cc(F)c(-c2c(=O)ccn3c(-c4ccc(F)cc4F)cccc23)c(F)c1
InChIKey: ADVMYQPPDMNMIL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38alpha after 3 hrs by SPA method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 394.33, ALogP 5.06, HBA 3, HBD 0, PSA 45.27, QED 0.45
Compound (SMILES): NC(=O)c1cc(F)c(-c2c(=O)ccn3c(-c4ccc(F)cc4F)cccc23)c(F)c1
InChIKey: QABNWWXOZYBHJD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38alpha after 3 hrs by SPA method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 412.34, ALogP 4.29, HBA 3, HBD 1, PSA 64.57, QED 0.51
Compound (SMILES): COC(=O)c1cc(F)c(-c2c(=O)ccn3c(-c4ccc(F)cc4F)cccc23)c(F)c1
InChIKey: IODPFQZLNNEUDN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38alpha after 3 hrs by SPA method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 427.35, ALogP 4.98, HBA 4, HBD 0, PSA 47.78, QED 0.34
Compound (SMILES): COc1ccc(NC2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)c([N+](=O)[O-])c1
InChIKey: BREQNUBZQXSUPD-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Activation of NQO1 in human A549 cells assessed as decrease in cell survival incubated for 2 hrs measured after 7 days by Hoechst 33258 staining based assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 394.38, ALogP 3.37, HBA 7, HBD 1, PSA 107.77, QED 0.48
Compound (SMILES): O=C([C@H]1C[C@H](Oc2ccccc2)CN1)N1CCCN(C2CCC2)CC1
InChIKey: WKMFJKLQUIOKSZ-RBUKOAKNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 343.47, ALogP 1.88, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): COc1ccc(-c2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)cc1S(C)(=O)=O
InChIKey: MKHOYUJKXDXRQG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from LXRbeta ligand binding domain
Measurement: IC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 471.5, ALogP 6.31, HBA 4, HBD 0, PSA 56.26, QED 0.35
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2ccc(F)c(S(C)(=O)=O)c2)c1
InChIKey: BKINFWHEJAZZTL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from LXRbeta ligand binding domain
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 459.46, ALogP 6.44, HBA 3, HBD 0, PSA 47.03, QED 0.33
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cc(S(C)(=O)=O)c(F)cc2F)c1
InChIKey: GKRQECRQGLCHTJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from LXRbeta ligand binding domain
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 477.45, ALogP 6.58, HBA 3, HBD 0, PSA 47.03, QED 0.25
Compound (SMILES): CS(=O)(=O)c1cc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)ccc1F
InChIKey: QIFYDQQBXMOQLW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from LXRbeta ligand binding domain
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 445.44, ALogP 6.13, HBA 3, HBD 0, PSA 47.03, QED 0.36
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZOZDTKDXZGWUSA-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 481.46, ALogP 4.04, HBA 9, HBD 1, PSA 150.91, QED 0.33
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC2C=CCCC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: JCTRWHCGIWSFAF-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 412.44, ALogP 3.65, HBA 7, HBD 1, PSA 107.77, QED 0.34
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC=O)C1c1cccc([N+](=O)[O-])c1
InChIKey: HHZUSBBVRBYJOG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 374.35, ALogP 2.09, HBA 8, HBD 1, PSA 124.84, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: UIIANYIDJXJZMR-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 422.44, ALogP 3.75, HBA 7, HBD 1, PSA 107.77, QED 0.43
Compound (SMILES): N=C1c2c(C(N)=O)nc(-c3ccccc3O)n2CN1c1ccc(O)cc1
InChIKey: ZCSCJDHELUFNBQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by beta scintillation counting
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 349.35, ALogP 1.86, HBA 6, HBD 4, PSA 128.46, QED 0.57
Compound (SMILES): Cc1ccc(-c2ncc3[nH]c(=O)n(Cc4ccccc4)c3n2)cc1
InChIKey: RUSSMSXMTHFLEU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells after 180 mins by beta scintillation counting
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 316.36, ALogP 3.14, HBA 4, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): O=C(NCc1ccc(O)cc1)c1ccc2cccc(C(=O)O)c2n1
InChIKey: PSCRDQDTTGRZNO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.32, ALogP 2.57, HBA 4, HBD 3, PSA 99.52, QED 0.69
Compound (SMILES): O=C(O)c1ccc(/C=C/c2ccc3ccc(C(=O)O)c(O)c3n2)cc1
InChIKey: JCWFTAQHZHTPSM-FPYGCLRLSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 335.32, ALogP 3.51, HBA 4, HBD 3, PSA 107.72, QED 0.67
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1cccc(Cl)c1)C2=O
InChIKey: SXKAMZUMGJLQBQ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 514.11, ALogP 8.31, HBA 4, HBD 1, PSA 83.13, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1ccc(Cl)cc1)C2=O
InChIKey: MOMJBYVYTJUYPG-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 514.11, ALogP 8.31, HBA 4, HBD 1, PSA 83.13, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1ccccc1Br)C2=O
InChIKey: IKUWWHRUOPSYGB-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 558.56, ALogP 8.42, HBA 4, HBD 1, PSA 83.13, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccc(Sc2ccccc2)c(C(=O)NCc2ccccc2)c1
InChIKey: HTNHJMAIMHUHEK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 398.51, ALogP 3.42, HBA 4, HBD 2, PSA 89.26, QED 0.67
Compound (SMILES): Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(Cc1ccccc1Cl)C3
InChIKey: PNCSNZUBTJYTBH-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 5567 nM (pChEMBL 5.25)
Descriptors: MW 396.93, ALogP 3.74, HBA 5, HBD 2, PSA 74.07, QED 0.7
Compound (SMILES): COc1ccc(CN2CCc3c(c(N4CCCCC4)nc4[nH]nc(N)c34)C2)cc1
InChIKey: STUAUXQAFHHZTR-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 392.51, ALogP 3.1, HBA 6, HBD 2, PSA 83.3, QED 0.71
Compound (SMILES): Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(Cc1cccc(C(F)(F)F)c1)C3
InChIKey: MCTOAQPVGVJEQA-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 430.48, ALogP 4.11, HBA 5, HBD 2, PSA 74.07, QED 0.65
Compound (SMILES): O=c1[nH]c(SCc2ccccc2)nc(Cc2ccccc2)c1I
InChIKey: RAGFMIPWSHYRIN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by ELISA
Measurement: IC50 = 10120 nM (pChEMBL 5)
Descriptors: MW 434.3, ALogP 4.26, HBA 3, HBD 1, PSA 45.75, QED 0.37
Compound (SMILES): O=c1[nH]c(SCCc2ccccc2)nc(Cc2ccccc2)c1I
InChIKey: CVIZIBJGOYMSKD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by ELISA
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 448.33, ALogP 4.3, HBA 3, HBD 1, PSA 45.75, QED 0.35