lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(SCC(=O)NC(=O)NCc2ccco2)nc2sc(C)c(C)c2c1=O
InChIKey: IFJMZJAIRVJYLM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.52, ALogP 2.81, HBA 8, HBD 2, PSA 106.23, QED 0.47
Compound (SMILES): Cc1cc(C2(c3cc(C)c(O)cc3C)OS(=O)(=O)c3ccccc32)c(C)cc1O
InChIKey: MGUKYHHAGPFJMC-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 410.49, ALogP 4.34, HBA 5, HBD 2, PSA 83.83, QED 0.61
Compound (SMILES): Br.CCCN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: KIAIFHTWTMKEDI-XFULWGLBSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 75686.3 nM (pChEMBL 4.119999885559082)
Descriptors: MW 311.38, ALogP 3.34, HBA 4, HBD 3, PSA 63.93, QED 0.74
Compound (SMILES): CCc1ccc(/C=C2\SC(=S)N(CCC(=O)N3CCN(C)CC3)C2=O)cc1
InChIKey: VQNITLUVCOFHPJ-VKAVYKQESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.57, ALogP 2.61, HBA 5, HBD 0, PSA 43.86, QED 0.56
Compound (SMILES): CCCCN=C(S)NCc1ccc2[nH]c(C)cc2c1
InChIKey: WKJGNJPOYFVDGM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 275.42, ALogP 3.65, HBA 1, HBD 3, PSA 40.18, QED 0.33
Compound (SMILES): CCOc1ccc(NC(=O)Nc2cccs2)cc1
InChIKey: XWPODUJEPKWUPD-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 262.33, ALogP 3.79, HBA 3, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)sc2C1
InChIKey: AGBDRWDEUKRKPI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 454.58, ALogP 3.13, HBA 6, HBD 1, PSA 82.61, QED 0.65
Compound (SMILES): CN1c2ccsc2C(O)=C(C(S)=Nc2ccc(F)c(Cl)c2)S1(=O)=O
InChIKey: XSLYZNNPNYMZND-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 404.9, ALogP 4.21, HBA 5, HBD 2, PSA 69.97, QED 0.45
Compound (SMILES): CC(C)C(c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cccs1
InChIKey: CFQDHJAYMGIKSH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 383.57, ALogP 4.89, HBA 6, HBD 0, PSA 46.84, QED 0.58
Compound (SMILES): O=C(CCl)Nc1cc(SCC(O)CO)cc([N+](=O)[O-])c1
InChIKey: HPXVJVYNGQMQIK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: Cell-based dose response high throughput screening assay to identify antagonists of the Sphingosine 1-Phosphate Receptor 1 (S1P1). (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation screen.), 1510 (Primary screen.)]
Measurement: IC50 = 4463 nM (pChEMBL 5.349999904632568)
Descriptors: MW 320.75, ALogP 1.22, HBA 6, HBD 3, PSA 112.7, QED 0.3
Compound (SMILES): O=[N+]([O-])c1ccc(NC(=S)N2CCN(c3ccccc3)CC2)cc1
InChIKey: VGTIINWTLUZBIH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.42, ALogP 3.11, HBA 4, HBD 1, PSA 61.65, QED 0.53
Compound (SMILES): Cc1ccc2[nH]c(-c3cccc(N)c3)cc2c1
InChIKey: MWUKDCHUJRMYCW-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 222.29, ALogP 3.73, HBA 1, HBD 2, PSA 41.81, QED 0.61
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2NC(=O)c2ccccc2)n1)Nc1ccc2c(c1)OCCO2
InChIKey: FJYLLAPSQFNAFU-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 = 100 nM (pChEMBL 7)
Descriptors: MW 456.46, ALogP 3, HBA 8, HBD 2, PSA 120.26, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2cccc3c(C)cc(C)nc23)cc1
InChIKey: BQMKEWNYLUXDKI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 349.46, ALogP 4.29, HBA 3, HBD 2, PSA 54.02, QED 0.68
Compound (SMILES): CCc1ccc(NP(=O)(Oc2ccccc2F)Oc2ccccc2F)cc1
InChIKey: MYQUAOCBKKLRBC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.34, ALogP 6.21, HBA 3, HBD 1, PSA 47.56, QED 0.49
Compound (SMILES): CCCCSc1nnc(-c2ccc(C)cc2)c2ccccc12
InChIKey: HLENLTJCZLVGMX-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 5250.81 nM (pChEMBL 5.28000020980835)
Descriptors: MW 308.45, ALogP 5.5, HBA 3, HBD 0, PSA 25.78, QED 0.46
Compound (SMILES): CC1CCN(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc3c(c2)OCO3)CC1
InChIKey: SVTWMEJXLLGFBC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 451.55, ALogP 3.52, HBA 7, HBD 0, PSA 73.66, QED 0.44
Compound (SMILES): O.O=C(O)[C@@H]1[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: UXXCUDYYOMDFPX-IMELTUGJSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.42, ALogP 2.56, HBA 3, HBD 3, PSA 76.56, QED 0.75
Compound (SMILES): O=C(OC(c1ccccc1)c1nccc2ccccc12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: BJENLVAGPSSPAG-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.39, ALogP 5, HBA 7, HBD 0, PSA 125.47, QED 0.24
Compound (SMILES): O=C(COC(=O)C1CC(=O)N(Cc2ccco2)C1)c1ccc(OC(=O)c2ccccc2)cc1
InChIKey: JZNOCOZCZXYZGL-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 447.44, ALogP 3.27, HBA 7, HBD 0, PSA 103.12, QED 0.3
Compound (SMILES): COC(=O)CN1C(=S)N(Cc2ccccc2)C(=O)C1CC(=O)Nc1ccc(Br)cc1
InChIKey: WTHWLBFJEPVWIR-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 490.38, ALogP 2.95, HBA 5, HBD 1, PSA 78.95, QED 0.48
Compound (SMILES): O=C1CN(C(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c2ccccc2N1
InChIKey: JAWDBRQYDYWGNK-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 96600 nM (pChEMBL 4.010000228881836)
Descriptors: MW 361.34, ALogP 1.8, HBA 7, HBD 1, PSA 118.85, QED 0.5
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1nnc(C(=O)NCc2ccco2)c1N
InChIKey: CXNFECFBSYNUCV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 384.4, ALogP 1.42, HBA 8, HBD 3, PSA 137.3, QED 0.53
Compound (SMILES): CC(=O)Nc1cccc(Oc2ncnc3scc(-c4ccc(C(C)C)cc4)c23)c1
InChIKey: HKJYZKMUYDBACF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.51, ALogP 6.23, HBA 5, HBD 1, PSA 64.11, QED 0.43
Compound (SMILES): CC(C)Oc1ccc(CNC(=O)c2ccc(C[S+]([O-])Cc3ccccc3Cl)o2)cc1
InChIKey: FSBCXFMYUBCSAT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 445.97, ALogP 5.1, HBA 4, HBD 1, PSA 74.53, QED 0.46
Compound (SMILES): O=C(OC(c1ccc(NS(=O)(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F)c1ccccc1
InChIKey: CUOUZTHBEOBXGD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 503.42, ALogP 5.66, HBA 4, HBD 1, PSA 72.47, QED 0.35
Compound (SMILES): CC(C)CC(=O)Nc1ccc(Nc2ccccc2)cc1
InChIKey: WFEAAOQMXIRPGY-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 268.36, ALogP 4.41, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCOCCO)C1c1ccccn1)c1ccccc1
InChIKey: CDKVKCXIQNIWFP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 368.39, ALogP 1.67, HBA 6, HBD 2, PSA 99.96, QED 0.54
Compound (SMILES): COc1c(Br)cc2c(C)c(C(=O)N3CCOCC3)oc2c1Br
InChIKey: HTGOUAGUWLGIND-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 433.1, ALogP 3.75, HBA 4, HBD 0, PSA 51.91, QED 0.72
Compound (SMILES): Cc1nc2nc(-c3ccco3)nn2c(C)c1Cl
InChIKey: DKWSXTXLQJALAS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 248.67, ALogP 2.65, HBA 5, HBD 0, PSA 56.22, QED 0.66
Compound (SMILES): Br.CCCCCCCCCn1c2c(c(=N)c3c1CCC3)CCCC2
InChIKey: VCKFIUBWADXSCI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 314.52, ALogP 5.09, HBA 2, HBD 1, PSA 28.78, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)C(OC(=O)c2ccc(NC(N)=O)cc2)c2ccccc2)cc1Cl
InChIKey: QHHAGKKNDWKSAB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 437.88, ALogP 4.68, HBA 4, HBD 3, PSA 110.52, QED 0.49
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3c(s2)CCCC3)ccc1O
InChIKey: MGQOTWDFXNKAKL-XYOKQWHBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.39, ALogP 3.8, HBA 5, HBD 1, PSA 66.14, QED 0.88
Compound (SMILES): C/C=C/COC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(N(C)C)cc1)C2
InChIKey: QAZOVFHNNPTAHA-AATRIKPKSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 366.46, ALogP 4.03, HBA 4, HBD 1, PSA 62.4, QED 0.64
Compound (SMILES): COC(=O)c1sc2nc(SCc3cccc(Cl)c3)n(N)c(=O)c2c1C
InChIKey: COOJLBLUBZUURY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 395.89, ALogP 3.21, HBA 8, HBD 1, PSA 87.21, QED 0.32
Compound (SMILES): O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCCCC1)NCc1ccccc1
InChIKey: LRVGRFVKPHNRSM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 569.75, ALogP 4.27, HBA 8, HBD 1, PSA 106.42, QED 0.3
Compound (SMILES): C=CCn1c(SCC(=O)NCCOC)nc2scc(-c3ccco3)c2c1=O
InChIKey: MIIHSDBXMKDZIL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 405.5, ALogP 2.76, HBA 8, HBD 1, PSA 86.36, QED 0.25
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(N3CCOCC3)cc2)nn1-c1ccc(F)cc1F
InChIKey: XUHGFQSXOLWNFW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.42, ALogP 3.83, HBA 6, HBD 0, PSA 56.59, QED 0.6
Compound (SMILES): Cc1ccc(-c2[nH]nc3c2C(c2ccsc2)C(C#N)=C(N)O3)cc1
InChIKey: ZAEJLQXNKYASEU-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 334.4, ALogP 3.66, HBA 5, HBD 2, PSA 87.72, QED 0.75
Compound (SMILES): O=C1CCCN1CCCNc1ncnc2c1cnn2-c1ccc(Cl)cc1
InChIKey: XXNRCHRSQGAOGQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 370.84, ALogP 2.89, HBA 6, HBD 1, PSA 75.94, QED 0.68
Compound (SMILES): CCCCn1c(=N)n(CCCOc2ccc(F)cc2)c2ccccc21
InChIKey: KDPAKGRMCVOZIC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.43, ALogP 4.33, HBA 4, HBD 1, PSA 42.94, QED 0.61
Compound (SMILES): COCCNc1nc(-c2ccc(N(C)C)cc2)nc2ccccc12
InChIKey: CGDIWFVZRLJVCB-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 322.41, ALogP 3.42, HBA 5, HBD 1, PSA 50.28, QED 0.7
Compound (SMILES): Oc1ccc(N2CCN(Cc3nc(O)c4c(-c5ccc(Cl)cc5)csc4n3)CC2)cc1
InChIKey: FYSOLOBOMJZVJU-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 452.97, ALogP 4.75, HBA 7, HBD 2, PSA 72.72, QED 0.47
Compound (SMILES): NC(=O)OC[C@@H]1[C@H](NC(=O)/C(=N\OCC(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
InChIKey: UIMOJFJSJSIGLV-JNHMLNOCSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.41, ALogP -2.88, HBA 12, HBD 5, PSA 253.9, QED 0.11
Compound (SMILES): Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(CO)c8c1c2c(c34)c(c65)c78
InChIKey: YXBUQQDFTYOHQI-UHFFFAOYSA-N
Target: Glutathione reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P41921
Assay: Inhibition of yeast glutathione reductase by spectrophotometry
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 520.45, ALogP 4.26, HBA 9, HBD 7, PSA 175.75, QED 0.12
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
InChIKey: CYOHGALHFOKKQC-UHFFFAOYSA-N
Target: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Binding constant for SRPK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 457.69, ALogP 3.53, HBA 6, HBD 3, PSA 88.41, QED 0.39
Compound (SMILES): O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3F)c2-c2ccncn2)CC1
InChIKey: IGGNAIYXGIUMQZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 415.86, ALogP 3.02, HBA 5, HBD 2, PSA 95, QED 0.68
Compound (SMILES): FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
InChIKey: ZTFBIUXIQYRUNT-MDWZMJQESA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.48, ALogP 6.06, HBA 6, HBD 0, PSA 65.97, QED 0.26
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1ccnc2ccccc12
InChIKey: FGTCROZDHDSNIO-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 443.45, ALogP 6.06, HBA 5, HBD 2, PSA 63.25, QED 0.38
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: AECDBHGVIIRMOI-GRGXKFILSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.56, ALogP 4.92, HBA 6, HBD 1, PSA 69.2, QED 0.44
Compound (SMILES): c1cc(OCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4nnc[nH]4)cc23)c1
InChIKey: XDJCLCLBSGGNKS-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.48, ALogP 3.88, HBA 5, HBD 2, PSA 82.72, QED 0.52
Compound (SMILES): CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: ZYQXEVJIFYIBHZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminus flag-tagged c-MET expressed in baculovirus infected insect cells using ATP as substrate after 10 mins
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 547.97, ALogP 5.92, HBA 7, HBD 3, PSA 101.3, QED 0.24
Compound (SMILES): O=C(O)CC[C@@H](O)C(=O)O
InChIKey: HWXBTNAVRSUOJR-GSVOUGTGSA-N
Target: Methylcytosine dioxygenase TET3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43151
Assay: Inhibition of human TET3 catalytic domain (E824 to I1795 residues) expressed in mammalian cells using 5-methylcytosine as substrate preincubated for 10 mins followed by DNA-cofactor addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 = 95499.26 nM (pChEMBL 4.019999980926514)
Descriptors: MW 148.11, ALogP -0.7, HBA 3, HBD 3, PSA 94.83, QED 0.49
Compound (SMILES): O=C(NOCCO)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: FIMYFEGKMOCQKT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 565.29, ALogP 3.16, HBA 6, HBD 3, PSA 100.13, QED 0.26
Compound (SMILES): CCNc1cc(-c2ccc3c(N)[nH]nc3c2)nc(N)n1
InChIKey: RIXHCYHQTKRWDU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.31, ALogP 1.62, HBA 6, HBD 4, PSA 118.53, QED 0.57
Compound (SMILES): Nc1nc(-c2ccc3c(N)[nH]nc3c2)cc(N2CCOCC2)n1
InChIKey: IBSXLFOFZRSWEZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.35, ALogP 1.02, HBA 7, HBD 3, PSA 118.97, QED 0.65
Compound (SMILES): C[C@@H]1COCCN1c1cc(-c2ccc3c(N)[nH]nc3c2)nc(N)n1
InChIKey: WNVXQKKSIHKYCX-SECBINFHSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.38, ALogP 1.41, HBA 7, HBD 3, PSA 118.97, QED 0.65
Compound (SMILES): Nc1nc(-c2ccc3c(N)[nH]nc3c2)cc(N2CCO[C@H](C(=O)Nc3ccccc3)C2)n1
InChIKey: NCSQDKMOKNQGSG-SFHVURJKSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 430.47, ALogP 2.03, HBA 8, HBD 4, PSA 148.07, QED 0.38
Compound (SMILES): C[C@@H]1CC[C@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)[nH]nc3c2)nc(N)n1
InChIKey: TXXYVBLFLGPQOR-ZBFHGGJFSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 442.53, ALogP 3.43, HBA 7, HBD 4, PSA 138.84, QED 0.38
Compound (SMILES): C[C@H]1CC[C@@H](NC(=O)OC(C)(C)C)CN1c1cc(-c2ccc3c(N)[nH]nc3c2)nc(N)n1
InChIKey: GAMJJHMLLXIWRZ-GXTWGEPZSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 438.54, ALogP 3.07, HBA 8, HBD 4, PSA 148.07, QED 0.49
Compound (SMILES): C[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)CN(c2cc(-c3ccc4c(N)[nH]nc4c3)nc(N)n2)C1
InChIKey: YEIVLMDWYXFKHN-TZMCWYRMSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.54, ALogP 2.92, HBA 8, HBD 4, PSA 148.07, QED 0.49
Compound (SMILES): Cc1csc(NC(=O)CN2C(=O)CCc3ccccc32)c1-c1ncn[nH]1
InChIKey: HJUDFJRTVGXBRF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.43, ALogP 2.76, HBA 5, HBD 2, PSA 90.98, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: MTGVDZIMBQRGPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of tumor-associated human carbonic anhydrase 9 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 336.33, ALogP 1.89, HBA 5, HBD 3, PSA 144.43, QED 0.58
Compound (SMILES): COCCOc1cncc(-c2cc3c(ccc4c5c([nH]c43)CCNC5=O)cn2)c1
InChIKey: ZYTDQGRQFPNBGA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 388.43, ALogP 3.09, HBA 5, HBD 2, PSA 89.13, QED 0.51
Compound (SMILES): Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21
InChIKey: RCLQNICOARASSR-SECBINFHSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 504.23, ALogP 1.07, HBA 8, HBD 3, PSA 109.38, QED 0.45
Compound (SMILES): Cc1cc(/N=N/c2cc(S(=O)(=O)O)c(C)cc2C)c(N)cc1O
InChIKey: UUECJWRVDTUDCB-ISLYRVAYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CREBBP (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 335.39, ALogP 3.56, HBA 6, HBD 3, PSA 125.34, QED 0.45
Compound (SMILES): Cc1cc(C(=O)O)ccc1NC(=O)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIKey: XAVJTYOBWCSWFJ-SANMLTNESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 537.99, ALogP 7.4, HBA 4, HBD 2, PSA 84.22, QED 0.27
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(F)c1
InChIKey: DGVNGMXASUNRAO-VWLOTQADSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 541.96, ALogP 7.23, HBA 4, HBD 2, PSA 84.22, QED 0.27
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)cc1
InChIKey: OZGKPOZAIWDSQB-VWLOTQADSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 523.97, ALogP 7.09, HBA 4, HBD 2, PSA 84.22, QED 0.28
Compound (SMILES): N#CCNc1ncnc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: FEBJYEFFVIDUNF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 358.36, ALogP 2.6, HBA 9, HBD 3, PSA 124.57, QED 0.46
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3cc[nH]n3)nc3ccccc32)n1
InChIKey: DMMFPXAFVNDPCA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 307.32, ALogP 1.57, HBA 8, HBD 3, PSA 123.22, QED 0.52
Compound (SMILES): C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(OCc2ccc(Cl)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1
InChIKey: YSYXAGMNRKARQB-HJPURHCSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 563.48, ALogP 4.03, HBA 7, HBD 1, PSA 112.93, QED 0.25
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c2ncc(F)cn2)N(O)C=O)CC1
InChIKey: UAGAABCJKYADIR-HJPURHCSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 assessed as substrate cleavage by measuring increase in fluorescence after 16 hrs
Measurement: IC50 > 8100 nM (pChEMBL 5.0920000076293945)
Descriptors: MW 511.62, ALogP 3, HBA 8, HBD 1, PSA 129.73, QED 0.28
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2s1
InChIKey: YGBMCLDVRUGXOV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in Sf9 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 476.94, ALogP 4.91, HBA 6, HBD 2, PSA 101.05, QED 0.4
Compound (SMILES): O=C(O)CC[C@H](O)C(=O)O
InChIKey: HWXBTNAVRSUOJR-VKHMYHEASA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of His10-FLAG tagged human TET2 catalytic domain (Q969 to I2002 residues) expressed in Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by DNA-cofactor addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 148.11, ALogP -0.7, HBA 3, HBD 3, PSA 94.83, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NC2CCCC2)cc1
InChIKey: QRZYENXYGGOPSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of tumor-associated human carbonic anhydrase 9 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 283.35, ALogP 1.4, HBA 3, HBD 3, PSA 101.29, QED 0.78
Compound (SMILES): CC(C)c1noc(C2CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)n1
InChIKey: WYQYSMZPAAVISB-SJORKVTESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase in cell free system
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 354.45, ALogP 3.64, HBA 4, HBD 1, PSA 71.26, QED 0.91
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: SWIVJTVGOIXUKC-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 544.6, ALogP 5.82, HBA 7, HBD 1, PSA 82.61, QED 0.32
Compound (SMILES): CC(C)c1ccccc1NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: NCAVVYYIUQIEED-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of tumor-associated human carbonic anhydrase 9 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 333.41, ALogP 3.1, HBA 3, HBD 3, PSA 101.29, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1
InChIKey: YJQZNWPYLCNRLP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of tumor-associated human carbonic anhydrase 9 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 309.32, ALogP 2.12, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1
InChIKey: KZHFSPGMRFCRCE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemoglobin NO capture assay using a Biotek Gen5 microplate reader. IC50 values for each compound were determined in duplicate or triplicate using dose-response curves with nine concentration points (1 pM-3 mM). The standard deviation of the assays were less than 15% with nNOS or iNOS, and less than 25% with eNOS. The inhibition constants (Ki) of these compounds were determined from the IC50 and Km values (rat nNOS=1.3 μM; murine iNOS=8.2 μM; bovine eNOS=1.7 μM) for all three NOS isoforms using the following relationship: Ki=IC50/(1+[S]/KM).The selectivity of antagonism of nNOS relative to iNOS or eNOS was determined by calculating the ratios of the Ki values with iNOS or eNOS to those with nNOS. Compounds 3-8, having various amino functional groups, were found to have moderate to excellent selectivity (50-2822 of e/n, 36-273 of i/n) and moderate to good binding affinity (24-4370 nM) to nNOS.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 347.47, ALogP 3.22, HBA 5, HBD 2, PSA 90.71, QED 0.71
Compound (SMILES): Cc1cc(N)nc(CCc2cccc(CCc3cc(C)cc(N)n3)n2)c1
InChIKey: NHAXZADCONDMKK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemoglobin NO capture assay using a Biotek Gen5 microplate reader. IC50 values for each compound were determined in duplicate or triplicate using dose-response curves with nine concentration points (1 pM-3 mM). The standard deviation of the assays were less than 15% with nNOS or iNOS, and less than 25% with eNOS. The inhibition constants (Ki) of these compounds were determined from the IC50 and Km values (rat nNOS=1.3 μM; murine iNOS=8.2 μM; bovine eNOS=1.7 μM) for all three NOS isoforms using the following relationship: Ki=IC50/(1+[S]/KM).The selectivity of antagonism of nNOS relative to iNOS or eNOS was determined by calculating the ratios of the Ki values with iNOS or eNOS to those with nNOS. Compounds 3-8, having various amino functional groups, were found to have moderate to excellent selectivity (50-2822 of e/n, 36-273 of i/n) and moderate to good binding affinity (24-4370 nM) to nNOS.
Measurement: Ki = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 347.47, ALogP 3.22, HBA 5, HBD 2, PSA 90.71, QED 0.71
Compound (SMILES): Cl.N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1
InChIKey: RPZBRGFNBNQSOP-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: PDSP Secondary Binding target: ADRA2C - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1378.32 nM (pChEMBL 5.860000133514404)
Descriptors: MW 441.54, ALogP 4.03, HBA 5, HBD 2, PSA 102.29, QED 0.42
Compound (SMILES): CSC1=NC(=Nc2c(C)cccc2C)C2(CCC(C(C)(C)C)CC2)N1c1ccc(Cl)cc1
InChIKey: VCVMLWDTGJJHIX-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 468.11, ALogP 8.2, HBA 3, HBD 0, PSA 27.96, QED 0.44
Compound (SMILES): N=C(N)NCc1cccc([123I])c1
InChIKey: PDWUPXJEEYOOTR-IUAIQHPESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 275.09, ALogP 1.27, HBA 1, HBD 3, PSA 61.9, QED 0.43
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=S)N3CCN(c4ccc(Cl)cc4)CC3)cc12
InChIKey: BAKZTTDIRWYHRG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 495.1, ALogP 4.47, HBA 5, HBD 1, PSA 37.88, QED 0.54
Compound (SMILES): O=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCO)NCc1ccco1
InChIKey: YUQJYCYMNCTGBR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 415.5, ALogP 2.61, HBA 8, HBD 2, PSA 97.36, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccco1)N1CCCC(c2ccccc2)C1
InChIKey: JNJPCLUPFAZISK-ZHACJKMWSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.36, ALogP 3.7, HBA 2, HBD 0, PSA 33.45, QED 0.8
Compound (SMILES): CCOC(=O)COc1ccc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Cl
InChIKey: HNCFXRNCWJXZCY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 467.91, ALogP 4.02, HBA 7, HBD 1, PSA 90.93, QED 0.64
Compound (SMILES): CCC(C)(C)c1ccc(Oc2ccc(NC(=O)COC(=O)C3=COCCO3)cc2)cc1
InChIKey: CKTLEGBRDQGLJY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.48, ALogP 4.54, HBA 6, HBD 1, PSA 83.09, QED 0.63
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ccccc1O
InChIKey: RAMDEYBXJWGGCT-LGMDPLHJSA-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 398.51, ALogP 4.01, HBA 5, HBD 2, PSA 69.64, QED 0.44
Compound (SMILES): O=C(CSc1ccc(-c2ccccc2)nn1)c1cccs1
InChIKey: ZCTMFGPZGXXKJE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 312.42, ALogP 4.18, HBA 5, HBD 0, PSA 42.85, QED 0.52
Compound (SMILES): CN(Cc1cccs1)c1ncnc2sccc12
InChIKey: AKRBRYDOJWGQRX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 261.38, ALogP 3.39, HBA 5, HBD 0, PSA 29.02, QED 0.72
Compound (SMILES): CC(=O)c1c(C)[nH]c(C2=NN=C(NC(C)(C)C)SC2)c1C
InChIKey: YYUGRTSAJIALNI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 306.44, ALogP 3.03, HBA 5, HBD 2, PSA 69.61, QED 0.83
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)o1)N1c2ccccc2CCc2ccccc21
InChIKey: FFSDOGXJFRFWJZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 403.46, ALogP 4.89, HBA 6, HBD 0, PSA 72.37, QED 0.45
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2c(C)noc2C)c1
InChIKey: UUMCKTHSXIEKMU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 482.61, ALogP 3.45, HBA 6, HBD 0, PSA 86.96, QED 0.53