lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(N2C(=O)C(=O)N(CC(=O)c3ccc[nH]3)C2=O)c(C)c1
InChIKey: FXVWAYCKOUUYLL-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 325.32, ALogP 1.81, HBA 4, HBD 1, PSA 90.55, QED 0.53
Compound (SMILES): Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)Nc1ccc(F)c(Cl)c1
InChIKey: VOJAKCZMIKAIHY-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) 
Measurement: IC50 = 48030 nM (pChEMBL 4.320000171661377)
Descriptors: MW 387.85, ALogP 2.97, HBA 6, HBD 1, PSA 80.54, QED 0.75
Compound (SMILES): COC(=O)/C(=C\Nc1ccc(OC)cc1)NC(=O)c1ccc(Cl)cc1Cl
InChIKey: NMALAMXPTFQFGK-MHWRWJLKSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 395.24, ALogP 3.86, HBA 5, HBD 2, PSA 76.66, QED 0.57
Compound (SMILES): O=C(O)c1nc2ccc(C(F)(F)F)cc2nc1NCc1ccc(F)cc1
InChIKey: HUDWVBGXXJRCNV-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DprE1
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 365.29, ALogP 4.1, HBA 4, HBD 2, PSA 75.11, QED 0.68
Compound (SMILES): Cc1ccc(-c2cc(NC(=O)c3c(C)noc3C)nc(-c3ccccc3)c2)cc1
InChIKey: ANZMKRDKCBQDSS-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 383.45, ALogP 5.58, HBA 4, HBD 1, PSA 68.02, QED 0.5
Compound (SMILES): C=CCOC(=O)/C=C/C(=O)NC(N)=O
InChIKey: CIQGPYSOLICHIH-ONEGZZNKSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 198.18, ALogP -0.53, HBA 4, HBD 2, PSA 98.49, QED 0.36
Compound (SMILES): O=C(CSc1ncccn1)N/N=C/c1cccs1
InChIKey: PBJHSRBJHSBWAQ-VGOFMYFVSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 278.36, ALogP 1.78, HBA 6, HBD 1, PSA 67.24, QED 0.39
Compound (SMILES): N#Cc1cc2ccncc2c2ccccc12
InChIKey: UNHQLJAGYYZXPH-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 4764 nM (pChEMBL 5.320000171661377)
Descriptors: MW 204.23, ALogP 3.26, HBA 2, HBD 0, PSA 36.68, QED 0.53
Compound (SMILES): COCCNC(=S)N/N=C(\C)c1ccc(Cl)s1
InChIKey: IOFBXLYIPBXVPU-NTUHNPAUSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.83, ALogP 2.24, HBA 4, HBD 2, PSA 45.65, QED 0.38
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc(C)c(Nc4ccc5[nH]ncc5c4)n3)cc2)CC1
InChIKey: WTDYDLXBPGZCEK-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: WEE1
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 428.54, ALogP 4.29, HBA 7, HBD 3, PSA 85, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/N=C/c2sc3ccccc3c2O)c1
InChIKey: MVYJADFDXIEEIL-LZYBPNLTSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 314.32, ALogP 3.97, HBA 6, HBD 2, PSA 95.96, QED 0.43
Compound (SMILES): Cc1ccc(C)c(C(C#N)c2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)c1
InChIKey: BEJCLWNJANQCGE-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 6. (Class of assay: confirmatory) 
Measurement: IC50  3140 nM (pChEMBL 5.502999782562256)
Descriptors: MW 413.91, ALogP 5.37, HBA 4, HBD 0, PSA 58.68, QED 0.45
Compound (SMILES): Cc1cc(C(=O)O)ccc1/N=C/c1c(O)ccc2ccccc12
InChIKey: HCGGUBXKKWXERU-RGVLZGJSSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.33, ALogP 4.3, HBA 3, HBD 2, PSA 69.89, QED 0.71
Compound (SMILES): CO/N=C/C(C(C)=O)C(=O)Nc1ccc(Cl)cc1Cl
InChIKey: DKNRIMBNVMLKHV-GIDUJCDVSA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 303.15, ALogP 2.77, HBA 4, HBD 1, PSA 67.76, QED 0.52
Compound (SMILES): CN(C)CCc1ccc(Nc2nccc(-c3c(-c4cccc(C(O)CO)c4)nc4ccccn34)n2)cc1
InChIKey: IGADLEYWFAAGQB-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 494.6, ALogP 4.33, HBA 8, HBD 3, PSA 98.81, QED 0.28
Compound (SMILES): NC(=S)N/N=C1\CCOc2ccc(F)cc21
InChIKey: HXKWAELQRFLXMG-MDWZMJQESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 239.28, ALogP 1.15, HBA 3, HBD 2, PSA 59.64, QED 0.57
Compound (SMILES): O=c1[nH]c2ccccc2n2cc(-c3ccc(Cl)cc3)cc12
InChIKey: AARQVWKBXLBXFB-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SLK
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 294.74, ALogP 4.1, HBA 2, HBD 1, PSA 37.27, QED 0.56
Compound (SMILES): O=C(Nc1cccc(O)c1)C1CC(c2ccc(F)cc2)=NO1
InChIKey: BAFSKMJBTZGKLT-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.29, ALogP 2.66, HBA 4, HBD 2, PSA 70.92, QED 0.92
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2C1c1ccc2c(c1)OCO2
InChIKey: OSFUCVZWRXLFJC-ZDLGFXPLSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 449.49, ALogP 1.92, HBA 9, HBD 0, PSA 92.01, QED 0.57
Compound (SMILES): CC(=O)NCC1(c2ccccc2)CCN(CC2COc3ccccc3O2)CC1
InChIKey: WSWPNPUMDWOKAR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92590 nM (pChEMBL 4.0329999923706055)
Descriptors: MW 380.49, ALogP 3, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)N/N=C/c1ccccc1C(=O)O
InChIKey: GUSHLUFLRMSTLJ-MZJWZYIUSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 518.62, ALogP 4.27, HBA 8, HBD 2, PSA 113.65, QED 0.16
Compound (SMILES): N#CC(=Cc1ccc(O)c(O)c1)C(=O)NCc1ccccc1
InChIKey: TUCIOBMMDDOEMM-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 294.31, ALogP 2.32, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1O)/C(=C/c1ccccc1)CCO
InChIKey: ATGSQJIRVOZMHS-KSDCHOHSSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 326.35, ALogP 2.01, HBA 5, HBD 4, PSA 102.15, QED 0.37
Compound (SMILES): O=C(N/N=C/C(Cl)=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: HNDQQBITMJFFPU-UEKDOHQUSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.78, ALogP 2.61, HBA 6, HBD 3, PSA 151, QED 0.28
Compound (SMILES): O=c1c(Oc2ccc(C(F)(F)F)cc2)c(Cl)cnn1Cc1cccc2ccccc12
InChIKey: OBTSLAKOSWLBOC-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 5. (Class of assay: confirmatory) 
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 430.81, ALogP 5.91, HBA 4, HBD 0, PSA 44.12, QED 0.4
Compound (SMILES): COC(=O)c1cc(=O)n(Cc2ccc(F)cc2)/c(=N/c2ccccc2)s1
InChIKey: ODYXJRTYOPIDDY-VZCXRCSSSA-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 370.4, ALogP 3.12, HBA 6, HBD 0, PSA 60.66, QED 0.66
Compound (SMILES): CCCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3ccccc3)nnc12
InChIKey: PXDGCWYFPDQSDG-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 407.5, ALogP 2.86, HBA 7, HBD 1, PSA 81.29, QED 0.48
Compound (SMILES): O=C(NCc1ccccc1)c1c[nH]n2c(=O)cc(-c3ccncc3)nc12
InChIKey: GVOOEMLKTIRYCO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 345.36, ALogP 2.01, HBA 5, HBD 2, PSA 92.15, QED 0.59
Compound (SMILES): COc1ccc(Cl)cc1/C=N/NC(=O)c1c(-c2ccccc2)noc1C
InChIKey: LDEASLAJGZEBPK-SRZZPIQSSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 369.81, ALogP 4.08, HBA 5, HBD 1, PSA 76.72, QED 0.54
Compound (SMILES): CCOc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C)c5)cnc(N)c34)cc2)cc1
InChIKey: MHCPAORAYMTGCZ-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 484.59, ALogP 5.99, HBA 7, HBD 3, PSA 107.09, QED 0.27
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C/C=C/c2ccco2)c(Br)c1
InChIKey: NAWQIFJKUWKIMZ-ZBXLFGCISA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.21, ALogP 3.54, HBA 4, HBD 1, PSA 63.83, QED 0.63
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)c1
InChIKey: MITLKFARRWZEJI-GZTJUZNOSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 394.41, ALogP 1.98, HBA 7, HBD 1, PSA 135.12, QED 0.41
Compound (SMILES): O=C(NC(CO)c1ccccc1)c1ccc(-c2ccncc2)cc1
InChIKey: HNXJWWRRSGDVIW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.38, ALogP 3.21, HBA 3, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): N#CC(c1ccccc1)c1cnn(Cc2cccc3ccccc23)c(=O)c1Br
InChIKey: JHVIMKYSKSTVSV-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 5. (Class of assay: confirmatory) 
Measurement: IC50 ~ 227 nM (pChEMBL 6.644000053405762)
Descriptors: MW 430.31, ALogP 4.86, HBA 4, HBD 0, PSA 58.68, QED 0.46
Compound (SMILES): Cc1ccc(/N=C/C=C2OC(C)(C)C(C)(C)O2)cc1
InChIKey: OUAQYQWTAODQIW-GZTJUZNOSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 259.35, ALogP 4.14, HBA 3, HBD 0, PSA 30.82, QED 0.75
Compound (SMILES): Brc1ccc(-c2csc(/N=C/N3CCOCC3)n2)cc1
InChIKey: PAPBFAMQXMWKHK-MHWRWJLKSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.26, ALogP 3.56, HBA 4, HBD 0, PSA 37.72, QED 0.63
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(F)cc3)cncc2s1
InChIKey: GUMBHNMWKMFKRT-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 272.3, ALogP 3.2, HBA 3, HBD 1, PSA 55.98, QED 0.78
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/c1nc2c(s1)CCCC2
InChIKey: GMOQZXFQYPFUDV-YBFXNURJSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.41, ALogP 4.63, HBA 4, HBD 1, PSA 45.48, QED 0.7
Compound (SMILES): Cc1cccc(Nc2nc(NC3CCCCC3N)cnc2C(N)=O)c1
InChIKey: JZTOUVBEZONDKA-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 340.43, ALogP 2.31, HBA 6, HBD 4, PSA 118.95, QED 0.66
Compound (SMILES): O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1
InChIKey: IBBFFYQBJRPFRH-DEDYPNTBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.36, ALogP 3.02, HBA 4, HBD 2, PSA 74.58, QED 0.56
Compound (SMILES): CCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: XBADMYUFDWBDLJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 235.67, ALogP 2.13, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): C/C(=N\Nc1nnc2c3ccccc3n(C)c2n1)c1ccc(C)o1
InChIKey: CHHCFTPLTGREBD-YBFXNURJSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 320.36, ALogP 3.25, HBA 7, HBD 1, PSA 81.13, QED 0.46
Compound (SMILES): Cc1ccc(OC(C)C(=O)N/N=C/c2ccccn2)cc1
InChIKey: QRTJFNKOXXNQRB-WOJGMQOQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 283.33, ALogP 2.31, HBA 4, HBD 1, PSA 63.58, QED 0.68
Compound (SMILES): O=C(Nc1ccc(CO)cc1)c1cnn2c(-c3ccccc3)ccnc12
InChIKey: PSYIYZGFPMXMSY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.37, ALogP 3.14, HBA 5, HBD 2, PSA 79.52, QED 0.6
Compound (SMILES): O=C1Nc2ccccc2Nc2cc(-c3ccccc3O)ccc21
InChIKey: VPVMIKODHZBWOH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 302.33, ALogP 4.37, HBA 3, HBD 3, PSA 61.36, QED 0.63
Compound (SMILES): CC1=C(C)/C(=N\OS(=O)(=O)c2ccc(C)cc2)C=CC1=O
InChIKey: CMUQFECVLNBHSH-PEZBUJJGSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.36, ALogP 2.53, HBA 5, HBD 0, PSA 72.8, QED 0.64
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1cc(-c2ccc(Cl)s2)n[nH]1
InChIKey: LJJJMGMJZROIGK-CAOOACKPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 331.79, ALogP 2.95, HBA 5, HBD 2, PSA 83.03, QED 0.57
Compound (SMILES): Cc1ccc(-c2nc3ccc(Br)cc3c(C(=O)O)c2CC(=O)O)cc1C
InChIKey: IRLYGKITXNMDSM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 414.26, ALogP 4.61, HBA 3, HBD 2, PSA 87.49, QED 0.65
Compound (SMILES): O=C(Nc1cnc2[nH]cc(-c3ccccc3)c2c1)c1cccc(F)c1F
InChIKey: DJLORVJVWIBDME-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 349.34, ALogP 4.76, HBA 2, HBD 2, PSA 57.78, QED 0.56
Compound (SMILES): Cc1nc(C)c(C(=O)NNC(=O)Cc2ccccc2)cc1C(=O)NNC(=O)Cc1ccccc1
InChIKey: YUGDLITYLAUWLD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 incubated for 1 hr by HTRF assay
Measurement: IC50 = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 459.51, ALogP 1.71, HBA 5, HBD 4, PSA 129.29, QED 0.42
Compound (SMILES): COc1ccc(C/C(=N\OC(C)=O)c2ccc(OC)cc2)cc1
InChIKey: RXSRFPGNRZUKFX-VHEBQXMUSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.35, ALogP 3.21, HBA 5, HBD 0, PSA 57.12, QED 0.47
Compound (SMILES): Cc1csc(N/N=C/c2ccccn2)n1
InChIKey: CYNIBWLKESZZKQ-WUXMJOGZSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 218.29, ALogP 2.29, HBA 5, HBD 1, PSA 50.17, QED 0.63
Compound (SMILES): C[C@@H](CO)C1=C(O)C(=O)c2c(ccc3c2CCCC3(C)C)C1=O
InChIKey: PKEGICXVZMKJPR-JTQLQIEISA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.38, ALogP 3.12, HBA 4, HBD 2, PSA 74.6, QED 0.88
Compound (SMILES): Cc1cc(/C=N/n2c(COc3ccccc3)nc3ccccc3c2=O)c(O)c([N+](=O)[O-])c1
InChIKey: UWAVIMYBYIBZPT-ZMOGYAJESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.42, ALogP 3.78, HBA 8, HBD 1, PSA 119.85, QED 0.28
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(Br)o1)c1cccnc1
InChIKey: YRYUVGIDUWIORL-GIDUJCDVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373, ALogP 2.96, HBA 4, HBD 1, PSA 67.49, QED 0.66
Compound (SMILES): O=C(O)c1cc2c(-c3cccc(F)c3)cncc2s1
InChIKey: ZCAOFAAOUBUUBJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 273.29, ALogP 3.8, HBA 3, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): CCOC(=O)Cc1nc2c3cc(Br)ccc3[nH]c(=O)n2n1
InChIKey: LSZUFMXSTJOZFE-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 351.16, ALogP 1.44, HBA 6, HBD 1, PSA 89.35, QED 0.72
Compound (SMILES): Cc1nn(CC(C)C(=O)O)c(C)c1C
InChIKey: FSZIWKPHMFVUFJ-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay - set 2. (Class of assay: confirmatory) 
Measurement: EC50 = 63600 nM (pChEMBL 4.199999809265137)
Descriptors: MW 196.25, ALogP 1.53, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)Oc2oc(-c3ccccc3)nc2/C=N/c2ccc(N(C)C)cc2)cc1
InChIKey: IAVGIVYSGXFYDR-WPWMEQJKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.49, ALogP 5.69, HBA 6, HBD 0, PSA 67.93, QED 0.29
Compound (SMILES): C(=N/Nc1nncc2ccccc12)\c1ccccn1
InChIKey: YUPZQTSEMUTFOX-LICLKQGHSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 249.28, ALogP 2.47, HBA 5, HBD 1, PSA 63.06, QED 0.57
Compound (SMILES): C/C(=N\NC(=O)c1ccn(C)n1)c1ccco1
InChIKey: CLOJSIRZNDJBSW-XYOKQWHBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 232.24, ALogP 1.17, HBA 5, HBD 1, PSA 72.42, QED 0.64
Compound (SMILES): O=C(N/N=C/C=C/c1ccco1)c1cccs1
InChIKey: YABRUOZHPIBVBK-NYNQDTEKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 246.29, ALogP 2.77, HBA 4, HBD 1, PSA 54.6, QED 0.67
Compound (SMILES): C/C(=N\NC(=O)c1ccc(C)cc1C)c1ccc2c(c1)Nc1ccccc1S2
InChIKey: WVPKIWAFGQFJCX-PCLIKHOPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 387.51, ALogP 5.67, HBA 4, HBD 2, PSA 53.49, QED 0.35
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)CC)n3cc(CCCCCN)nn3)CC2)n1
InChIKey: NXHREJOELHCNID-QDXDSQALSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 10567 nM (pChEMBL 4.980000019073486)
Descriptors: MW 1218.65
Compound (SMILES): COc1ccccc1/C=C/C=N/n1c(S)nnc1-c1ccc(C)cc1
InChIKey: LOFDWLBWXYICSC-AMYLNKINSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.45, ALogP 4.1, HBA 6, HBD 1, PSA 52.3, QED 0.56
Compound (SMILES): Cc1ccccc1/N=C/C1=C(O)c2ccccc2C1=O
InChIKey: PIIRFUHWRWGDOT-VCHYOVAHSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 2266, 1721, 1379 ]
Measurement: Potency = 14566 nM (pChEMBL 4.840000152587891)
Descriptors: MW 263.3, ALogP 3.86, HBA 3, HBD 1, PSA 49.66, QED 0.84
Compound (SMILES): Nc1ccc2c(C(=O)O)n(-c3ccccc3)nc2c1
InChIKey: XFUXPAURFGNBSI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK14
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 253.26, ALogP 2.31, HBA 4, HBD 2, PSA 81.14, QED 0.69
Compound (SMILES): N#Cc1cccc(Nc2ncnc(Nc3ccc(F)cc3)n2)c1
InChIKey: DDIWACSQAYVQBC-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 306.3, ALogP 3.37, HBA 6, HBD 2, PSA 86.52, QED 0.77
Compound (SMILES): O=C(N/N=C/c1ccccc1O)c1cc(-c2ccc3c(c2)OCO3)[nH]n1
InChIKey: BVSUXBVSWRPPOZ-DJKKODMXSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.33, ALogP 2.27, HBA 6, HBD 3, PSA 108.83, QED 0.49
Compound (SMILES): OCc1cc(-c2ccc3[nH]ncc3c2)on1
InChIKey: FISNDZKRNXBCLC-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 215.21, ALogP 1.71, HBA 4, HBD 2, PSA 74.94, QED 0.68
Compound (SMILES): NC(=O)COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1
InChIKey: PULBZWCGFVLGSM-LICLKQGHSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.37, ALogP 0.86, HBA 5, HBD 2, PSA 110.85, QED 0.58
Compound (SMILES): CCc1ccc(/C=N/NC(=O)c2c[nH]c3ccccc23)s1
InChIKey: JDNPMSMNSNOWTL-GIJQJNRQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.38, ALogP 3.56, HBA 3, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): COc1ccc(C=NNc2ncnc3c2[nH]c2ccccc23)cc1OC
InChIKey: YDOPLCNFRXOHCC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.38, ALogP 3.57, HBA 6, HBD 2, PSA 84.42, QED 0.43
Compound (SMILES): CCOc1ccc(CC2SC(N/N=C/c3ccco3)=NC2=O)cc1
InChIKey: OUGPJWOLZOBHHI-WOJGMQOQSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 343.41, ALogP 2.84, HBA 6, HBD 1, PSA 76.19, QED 0.64
Compound (SMILES): O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1Cl)c1ccccc1
InChIKey: HFEXTAKSAJFCKR-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 359.67, ALogP 4.77, HBA 2, HBD 2, PSA 41.13, QED 0.76
Compound (SMILES): Cc1nc2c(sc3c(Br)ccc(Cl)c32)c(=O)o1
InChIKey: OBZHLULOFFWAJX-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 330.59, ALogP 4.13, HBA 4, HBD 0, PSA 43.1, QED 0.62
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccnc2)cc1CSc1nc2ccccc2s1
InChIKey: NUZFYMITKSJCFH-WYMPLXKRSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 434.55, ALogP 4.76, HBA 7, HBD 1, PSA 76.47, QED 0.26
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCSC)n3cc(CCO)nn3)CC2)n1
InChIKey: BCZXNAORPMNPBG-AGJUUEJKSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 1195.59
Compound (SMILES): COc1cc(/C=N/NC(=O)C(=O)NCc2ccco2)cc(Cl)c1O
InChIKey: TUWWZUOABQZSJU-CNHKJKLMSA-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 351.75, ALogP 1.41, HBA 6, HBD 3, PSA 113.16, QED 0.43
Compound (SMILES): Cc1cc(Cl)cc2c1N[C@H](c1ccncc1)C1CC=CC21
InChIKey: SQDUIPZNGIDXNR-JTTJXQCZSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 296.8, ALogP 4.87, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2cccs2)c1
InChIKey: ICXFBOFMBUWTRE-LICLKQGHSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 301.37, ALogP 2.86, HBA 4, HBD 2, PSA 70.56, QED 0.67
Compound (SMILES): O=c1[nH]c2cc(Cl)cc(Cl)c2c(-c2cc(Cl)ccc2O)c1O
InChIKey: UUYUVYXSHUTRGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 356.59, ALogP 4.57, HBA 3, HBD 3, PSA 73.32, QED 0.6
Compound (SMILES): CCc1ccc(/C=N/NC(=O)c2cc(C)on2)s1
InChIKey: HDDJCOZMPYHCDA-NTUHNPAUSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 263.32, ALogP 2.37, HBA 5, HBD 1, PSA 67.49, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(/N=c2\sc(C(=O)OC)cc(=O)n2CCCN2CCOCC2)cc1.Cl
InChIKey: AHNYDCIOUKMUDC-YJACDMIVSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 461.54, ALogP 1.83, HBA 10, HBD 0, PSA 99.43, QED 0.55
Compound (SMILES): O=C(Nc1cc[nH]n1)c1cccc(OCc2cccnc2)c1
InChIKey: YDNSKNSHFFVZCD-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 294.31, ALogP 2.64, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): Cc1c(Cc2ccccc2)sc(/N=C/c2c(O)ccc3ccccc23)c1C(N)=O
InChIKey: KMOCCUDACMAAFO-VULFUBBASA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.5, ALogP 5.36, HBA 4, HBD 2, PSA 75.68, QED 0.44
Compound (SMILES): O=[N+]([O-])c1cccc(/C=C/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1
InChIKey: KROULYOFMVVKLT-CZIHXHBRSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 436.52, ALogP 3.87, HBA 9, HBD 1, PSA 112.68, QED 0.4
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OCC(N)Cc4cccc(Cl)c4)c3)cc12
InChIKey: NJPWCTYVEJIQBM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.89, ALogP 4.54, HBA 4, HBD 2, PSA 76.82, QED 0.5
Compound (SMILES): Cc1cccc(C)c1N1C(=O)CC2(CC(c3ccc4c(c3)OCCO4)=NO2)C1=O
InChIKey: FFADMHMKJQQMFC-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.41, ALogP 2.9, HBA 6, HBD 0, PSA 77.43, QED 0.73
Compound (SMILES): O=C(O)c1csc2c1NCCNC2=O
InChIKey: XUWWMFMANNCOKB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 212.23, ALogP 0.6, HBA 4, HBD 3, PSA 78.43, QED 0.64
Compound (SMILES): Cc1ccc(CN(C)C(=O)CSc2nnc(-c3ccc(F)cc3)n2C)o1
InChIKey: FNAUOHFCCNWXFF-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 374.44, ALogP 3.27, HBA 6, HBD 0, PSA 64.16, QED 0.62
Compound (SMILES): NC(=S)N/N=C\c1ccc(-c2cccc(Cl)c2Cl)o1
InChIKey: FPNMBGINCKDNHV-SOFYXZRVSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 314.2, ALogP 3.42, HBA 3, HBD 2, PSA 63.55, QED 0.52
Compound (SMILES): N#CC(c1ccc(F)cc1)c1c(Br)cnn(Cc2cccc3ccccc23)c1=O
InChIKey: NPNDKQOYQZARPY-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 6. (Class of assay: confirmatory) 
Measurement: IC50  240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 448.3, ALogP 5, HBA 4, HBD 0, PSA 58.68, QED 0.44
Compound (SMILES): CC(/C=N/NC(=O)c1cc(-c2ccccc2)nc2ccccc12)=C\c1ccco1
InChIKey: KJRSOBPNPHVCBC-HKGZSDAISA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 381.44, ALogP 5.31, HBA 4, HBD 1, PSA 67.49, QED 0.38
Compound (SMILES): Cc1cc(C)n(C(C)C(C)C(=O)O)n1
InChIKey: PUWWRVCWHZQCNL-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 196.25, ALogP 1.78, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)c1ccc2c(c1)OCO2
InChIKey: RWPBLZCRDXPAKO-CAOOACKPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.72, ALogP 2.83, HBA 4, HBD 1, PSA 59.92, QED 0.7
Compound (SMILES): NC(COc1cncc(C=Cc2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIKey: SGHXFHRRWFLILP-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 370.46, ALogP 4.08, HBA 4, HBD 2, PSA 76.82, QED 0.51
Compound (SMILES): Cc1ccc2nc(N/N=C/c3ccco3)cc(C)c2c1
InChIKey: WLWIYYYHUOHMPS-LICLKQGHSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 265.32, ALogP 3.89, HBA 4, HBD 1, PSA 50.42, QED 0.58
Compound (SMILES): CN(CCC#N)C(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1
InChIKey: KUGISNGUKOTYLF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K2
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 494.6, ALogP 5.95, HBA 5, HBD 2, PSA 103.05, QED 0.35
Compound (SMILES): Nc1nc2sc3c(c2c2nnc(SCc4ccc(Cl)cc4)n12)CCCC3
InChIKey: QPDPRWXZGBRPQO-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 401.95, ALogP 4.75, HBA 7, HBD 1, PSA 69.1, QED 0.5
Compound (SMILES): CCOc1cccc(/C=N/NC(=O)c2cccnc2)c1O
InChIKey: ZFULGBFZQJLCRE-LICLKQGHSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 285.3, ALogP 1.95, HBA 5, HBD 2, PSA 83.81, QED 0.65
Compound (SMILES): Cc1cc(C)n(C(=O)/C(C#N)=N/Nc2cc(Cl)cc(Cl)c2)n1
InChIKey: FKLPICSKIBQBSQ-CPNJWEJPSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 336.18, ALogP 3.44, HBA 6, HBD 1, PSA 83.07, QED 0.69
Compound (SMILES): COc1ccc(Oc2c(CO)cnn(Cc3cccc4ccccc34)c2=O)cc1
InChIKey: ZVUQWYUKHWUGTK-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 6. (Class of assay: confirmatory) 
Measurement: IC50  2990 nM (pChEMBL 5.52400016784668)
Descriptors: MW 388.42, ALogP 3.74, HBA 6, HBD 1, PSA 73.58, QED 0.54