lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Br.CCCN(CCC)C1CCc2ccc(O)cc2C1
InChIKey: ODNDMTWHRYECKX-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Cl.OCc1c[nH]cn1
InChIKey: WFNASTYGEKUMIY-UHFFFAOYSA-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 = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 98.1, ALogP -0.1, HBA 2, HBD 2, PSA 48.91, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Br)cc1)N[C@H]1CN2CCC1CC2
InChIKey: ACGFWKUYDZFEMP-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 324.22, ALogP 2.66, HBA 2, HBD 2, PSA 44.37, QED 0.88
Compound (SMILES): O[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1
InChIKey: CKDDUULIRPQPSS-QWHCGFSZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 218.3, ALogP 1.08, HBA 3, HBD 1, PSA 36.36, QED 0.81
Compound (SMILES): N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1
InChIKey: ZUCBDKDJRQVFNO-QWHCGFSZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 217.32, ALogP 1.05, HBA 3, HBD 1, PSA 42.15, QED 0.8
Compound (SMILES): N[C@H]1CN2CCC1CC2
InChIKey: REUAXQZIRFXQML-ZETCQYMHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 126.2, ALogP 0.04, HBA 2, HBD 1, PSA 29.26, QED 0.5
Compound (SMILES): NCCc1cccnc1
InChIKey: NAHHNSMHYCLMON-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 122.17, ALogP 0.58, HBA 2, HBD 1, PSA 38.91, QED 0.62
Compound (SMILES): COC(=O)[C@@H](N)CCCNC(=N)N[N+](=O)[O-].Cl
InChIKey: QBNXAGZYLSRPJK-JEDNCBNOSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in Sf9 cells assessed as inhibition of conversion of [3H]-L-arginine to [3H]-L-citrulline after 45 mins by liquid scintillation counting
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 233.23, ALogP -1.43, HBA 6, HBD 4, PSA 143.37, QED 0.11
Compound (SMILES): CC(=O)/C(C)=N/O
InChIKey: FSEUPUDHEBLWJY-HWKANZROSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 101.11, ALogP 0.43, HBA 3, HBD 1, PSA 49.66, QED 0.3
Compound (SMILES): Cl.NC1C=CC=C(C(=O)O)C1
InChIKey: OBZFLUDUSNCZKL-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 139.15, ALogP 0.28, HBA 2, HBD 2, PSA 63.32, QED 0.55
Compound (SMILES): CN(C)c1nc(N)c(C(=O)NC(=N)N)nc1Cl.Cl
InChIKey: IIUPTHVVXMBJMQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 257.68, ALogP -0.6, HBA 6, HBD 4, PSA 134.01, QED 0.41
Compound (SMILES): Cc1cccc(C)c1NC1=NCCCS1.Cl
InChIKey: QYEFBJRXKKSABU-UHFFFAOYSA-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 = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 220.34, ALogP 3.21, HBA 3, HBD 1, PSA 24.39, QED 0.79
Compound (SMILES): NCCCS(=O)(=O)[O-].[Na+]
InChIKey: KMGJRCNLDZGSFX-UHFFFAOYSA-M
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 139.18, ALogP -0.78, HBA 3, HBD 2, PSA 80.39, QED 0.5
Compound (SMILES): Cl.N=C(N)NC(=N)Nc1cccc(Cl)c1
InChIKey: FOWAIJYHRWFTHR-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 211.66, ALogP 1.17, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): COc1cccc2c1[C@@H]1CN(CCCCn3c(=O)[nH]c4c(sc5ncc(-c6ccccc6)nc54)c3=O)C[C@@H]1CO2.Cl
InChIKey: OFPMGRPQOZABPO-GZJHNZOKSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 555.66, ALogP 4.26, HBA 9, HBD 1, PSA 102.34, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)O
InChIKey: MTXGYKHKHYPQCZ-YVIBZCAZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to Hdm2
Measurement: Kd = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1251.45
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)/C=C/CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: LOIRLIXWFJQZTR-FAAAOKLOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha-LBD in human U2OS cells transfected with Gal4-DBD assessed as inhibition of transactivation activity after 18 hrs by luciferase reporter gene assay
Measurement: IC50 < 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 630.49, ALogP 8.66, HBA 2, HBD 2, PSA 40.46, QED 0.23
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C/C=C/CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: RRGDYECQEKIIAB-IEPWSMHYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha-LBD in human U2OS cells transfected with Gal4-DBD assessed as inhibition of transactivation activity after 18 hrs by luciferase reporter gene assay
Measurement: IC50 < 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 644.51, ALogP 9.05, HBA 2, HBD 2, PSA 40.46, QED 0.22
Compound (SMILES): COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)/C=C/CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: WEKIKGYYMZLIHT-CTMVVQSOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta-LBD in human U2OS cells transfected with Gal4-DBD assessed as inhibition of transactivation activity after 18 hrs by luciferase reporter gene assay
Measurement: IC50 < 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 644.51, ALogP 8.97, HBA 2, HBD 1, PSA 29.46, QED 0.23
Compound (SMILES): COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C/C=C/CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: FAMUCTOMOHNFBX-UGFVRHFLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta-LBD in human U2OS cells transfected with Gal4-DBD assessed as inhibition of transactivation activity after 18 hrs by luciferase reporter gene assay
Measurement: IC50 < 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 658.54, ALogP 9.36, HBA 2, HBD 1, PSA 29.46, QED 0.21
Compound (SMILES): Cc1cc(=O)c2ccccc2[nH]1
InChIKey: NWINIEGDLHHNLH-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 159.19, ALogP 1.84, HBA 1, HBD 1, PSA 32.86, QED 0.62
Compound (SMILES): CN(C)CCOC(=O)COc1ccc(Cl)cc1.Cl
InChIKey: FIVHOHCAXWQPGC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 257.72, ALogP 1.82, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): Cl.N[C@@H](CCl)C(=O)O
InChIKey: IENJPSDBNBGIEL-DKWTVANSSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 123.54, ALogP -0.36, HBA 2, HBD 2, PSA 63.32, QED 0.49
Compound (SMILES): Cl.NCCS
InChIKey: OGMADIBCHLQMIP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 77.15, ALogP -0.13, HBA 2, HBD 2, PSA 26.02, QED 0.42
Compound (SMILES): COc1ccc2[nH]cc(CCN)c2c1.Cl
InChIKey: TXVAYRSEKRMEIF-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 190.25, ALogP 1.68, HBA 2, HBD 2, PSA 51.04, QED 0.77
Compound (SMILES): CN1C(C)(C)CCCC1(C)C.O=C(O)C(O)C(O)C(=O)O
InChIKey: AAFNEINEQRQMTF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 155.28, ALogP 2.66, HBA 1, HBD 0, PSA 3.24, QED 0.52
Compound (SMILES): CNC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: QMCOPDWHWYSJSA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 225.25, ALogP 2.08, HBA 2, HBD 2, PSA 57.78, QED 0.67
Compound (SMILES): CP(=O)(O)CCCN.Cl
InChIKey: ZZZRGSSRFFRTIE-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 137.12, ALogP 0.24, HBA 2, HBD 2, PSA 63.32, QED 0.55
Compound (SMILES): c1ccc(Cc2nc3ccccc3n3cnnc23)cc1
InChIKey: QEOMUNIOZPWFSQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB by spectrophotometry
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 260.3, ALogP 2.87, HBA 4, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2cccnc2)CC1
InChIKey: JCHAUGPOTNDFLE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Fluorescent Based Assay: IC50 values were determined using a sensitive fluorescent based assay (Anal. Biochem. 2005, 343, 66-75). Cyano(2-methoxynaphthalen-6-yl)methyl trans-(3-phenyl-oxyran-2-yl)methyl carbonate (CMNPC) was used as the fluorescent substrate. Human sEH (1 nM) or murine sEH (1 nM) was incubated with the inhibitor for 5 min in pH 7.0 Bis-Tris/HCl buffer (25 mM) containing 0.1 mg/mL of BSA at 30° C. prior to substrate introduction ([S]=5 μM). Activity was determined by monitoring the appearance of 6-methoxy-2-naphthaldehyde over 10 minutes by fluorescence detection with an excitation wavelength of 330 nm and an emission wavelength of 465 nm.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 276.34, ALogP 1.6, HBA 3, HBD 2, PSA 74.33, QED 0.88
Compound (SMILES): O=C(CCCN1CCC(O)(c2cc3ccc2CCc2ccc(cc2)CC3)CC1)c1cc2ccc1CCc1ccc(cc1)CC2
InChIKey: IJSPBXBGZJAXBL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 583.82, ALogP 7.4, HBA 3, HBD 1, PSA 40.54, QED 0.24
Compound (SMILES): O=C(CCCN1CCC(c2cc3ccc2CCc2ccc(cc2)CC3)CC1)c1cc2ccc1CCc1ccc(cc1)CC2
InChIKey: AADWBQLQKGQDIM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 567.82, ALogP 8.3, HBA 2, HBD 0, PSA 20.31, QED 0.22
Compound (SMILES): O=C(NCCCCN1CCN(c2cc3ccc2CCc2ccc(cc2)CC3)CC1)c1cc2ccc1CCc1ccc(cc1)CC2
InChIKey: MAMYYNBMHYGSHM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 597.85, ALogP 6.79, HBA 3, HBD 1, PSA 35.58, QED 0.24
Compound (SMILES): C[Se]C[C@H](N)C(=O)O.Cl
InChIKey: JMPVTFHGWJDSDV-DFWYDOINSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 182.08
Compound (SMILES): COC1(C2=NCCN2)COc2ccccc2O1.Cl
InChIKey: IMPOOMVZVWKSAP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-adrenergic receptor in prefrontal cortex of human brain after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 234.25, ALogP 0.8, HBA 5, HBD 1, PSA 52.08, QED 0.82
Compound (SMILES): Cl.NCCNC(=O)c1ccc(Cl)cc1
InChIKey: ARUMZUNJBHSOQQ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 198.65, ALogP 1.03, HBA 2, HBD 2, PSA 55.12, QED 0.76
Compound (SMILES): Cl.NCCc1ccc(S(=O)(=O)F)cc1
InChIKey: WRDABNWSWOHGMS-UHFFFAOYSA-N
Target: Transmembrane protease serine 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRS4
Assay: Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Escherichia coli BL21 (DE3) using Z-Phe-Arg-7-amido-4-methylcoumarin hydrochloride as substrate by fluorometric analysis
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 203.24, ALogP 0.85, HBA 3, HBD 1, PSA 60.16, QED 0.74
Compound (SMILES): C=CCc1ccccc1OCC(O)CNC(C)C.Cl
InChIKey: RRCPAXJDDNWJBI-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 249.35, ALogP 2.15, HBA 3, HBD 2, PSA 41.49, QED 0.69
Compound (SMILES): CC(C)CN(C)c1nc(N)c(C(=O)N=C(N)N)nc1Cl
InChIKey: RVIUMPLAOXSSGN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.77, ALogP 0.22, HBA 5, HBD 3, PSA 136.51, QED 0.53
Compound (SMILES): CC(=O)SCC[N+](C)(C)C.[Cl-]
InChIKey: GZYVLKKMMDFCKR-UHFFFAOYSA-M
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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 162.28, ALogP 0.97, HBA 2, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): COc1cccc2c1[C@@H]1CN(CCCCn3c(=O)[nH]c4c(sc5ncc(-c6ccccc6)nc54)c3=O)C[C@@H]1CO2
InChIKey: WDTAYDBPNYFWDR-WOJBJXKFSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 23280.9 nM (pChEMBL 4.630000114440918)
Descriptors: MW 555.66, ALogP 4.26, HBA 9, HBD 1, PSA 102.34, QED 0.3
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)[C@@H](C(=O)CN3CCN(c4cc(N5CCCC5)nc(N5CCCC5)n4)CC3)CC[C@@H]12.O=C(O)/C=C\C(=O)O
InChIKey: ABCSSKWSUJMJCP-WQDFMEOSSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 610.85, ALogP 5.21, HBA 8, HBD 0, PSA 72.88, QED 0.41
Compound (SMILES): Br.Oc1ccc(C2CNCc3sccc32)cc1O
InChIKey: QAIGGSDECIJPNW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 247.32, ALogP 2.39, HBA 4, HBD 3, PSA 52.49, QED 0.68
Compound (SMILES): Cl.c1ccc2c(N3CCNCC3)cccc2c1
InChIKey: ZYVYPNZFOCZLEM-UHFFFAOYSA-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 = 42561.5 nM (pChEMBL 4.369999885559082)
Descriptors: MW 212.3, ALogP 2.25, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): O=C(O)[C@H]1[C@H]2CN[C@H](C(=O)O)[C@H]21
InChIKey: UNNFLFDQCHJXPI-QTBDOELSSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human GLT1 expressed in Xenopus laevis Oocytes assessed as reduction of [3H]-glutamate uptake after 10 mins by scintillation counting
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 171.15, ALogP -1.01, HBA 3, HBD 3, PSA 86.63, QED 0.5
Compound (SMILES): N=C(N)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: RHVVRMJOHATSPD-VKHMYHEASA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 189.17, ALogP -1.21, HBA 3, HBD 5, PSA 136.5, QED 0.27
Compound (SMILES): Cc1cn[nH]c1.Cl
InChIKey: PUCXJHNDMYZOHG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CNCCc1c[nH]c2ccc(O)cc12.O=C(O)C(=O)O
InChIKey: DYOZWAJOUTVNAF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 190.25, ALogP 1.64, HBA 2, HBD 3, PSA 48.05, QED 0.69
Compound (SMILES): COc1nc(C)nc(Cl)c1NC1=NCCN1.Cl
InChIKey: ZZPAWQYZQVUVHX-UHFFFAOYSA-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 = 95283.4 nM (pChEMBL 4.019999980926514)
Descriptors: MW 241.68, ALogP 0.82, HBA 6, HBD 2, PSA 71.43, QED 0.75
Compound (SMILES): NC(=O)C(=O)[O-].[Na+]
InChIKey: RQVZIJIQDCGIKI-UHFFFAOYSA-M
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human Med1 cells using pyruvate as substrate incubated 10 mins by spectrophotometric analysis
Measurement: IC50 = 16470 nM (pChEMBL 4.78000020980835)
Descriptors: MW 89.05, ALogP -1.44, HBA 2, HBD 2, PSA 80.39, QED 0.36
Compound (SMILES): O=C(c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccc1F
InChIKey: RQPAUNZYTYHKHA-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 277.21, ALogP 2.38, HBA 5, HBD 2, PSA 100.67, QED 0.39
Compound (SMILES): Cl.N=C(N)NN
InChIKey: UBDZFAGVPPMTIT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 74.09, ALogP -1.66, HBA 2, HBD 4, PSA 87.92, QED 0.12
Compound (SMILES): Cl.O=C(O)Cc1c[nH]cn1
InChIKey: MWHLCFYPFGFBQO-UHFFFAOYSA-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 = 95283.4 nM (pChEMBL 4.019999980926514)
Descriptors: MW 126.11, ALogP 0.04, HBA 2, HBD 2, PSA 65.98, QED 0.59
Compound (SMILES): CCOC(=O)C(C)N1C(=O)N(CC(O)CN2CCN(c3ccccc3OC)CC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIKey: AVGWWHGGUIZHBV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at adrenergic Alpha-1D receptor in rat aorta
Measurement: Kd = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 600.72, ALogP 3.34, HBA 8, HBD 1, PSA 102.86, QED 0.26
Compound (SMILES): NC(Cc1ccc(Cl)cc1)C(=O)O
InChIKey: NIGWMJHCCYYCSF-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 199.64, ALogP 1.29, HBA 2, HBD 2, PSA 63.32, QED 0.77
Compound (SMILES): Cl.NCCCNCCCCNCCCN
InChIKey: KBDDIZRDKLGWGW-UHFFFAOYSA-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 = 14303 nM (pChEMBL 4.840000152587891)
Descriptors: MW 202.35, ALogP -0.36, HBA 4, HBD 4, PSA 76.1, QED 0.35
Compound (SMILES): CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1.Cl
InChIKey: OPAKSOWFKIUFNP-UHFFFAOYSA-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 = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 255.75, ALogP 2.55, HBA 3, HBD 1, PSA 52.32, QED 0.84
Compound (SMILES): CC(C)NC[C@H](O)c1ccc(O)c(O)c1.Cl
InChIKey: IROWCYIEJAOFOW-MERQFXBCSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  0.0417 nM (pChEMBL 10.380000114440918)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CC(C)NNC(=O)c1ccncc1.O=P(O)(O)O
InChIKey: YPDVTKJXVHYWFY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 179.22, ALogP 0.72, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): S=C(Nc1ccccc1)Nc1nccs1
InChIKey: GCZZOZBWAZHCAN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2310.9 nM (pChEMBL 5.639999866485596)
Descriptors: MW 235.34, ALogP 2.95, HBA 3, HBD 2, PSA 36.95, QED 0.78
Compound (SMILES): COc1ccccc1N1CCNCC1.Cl
InChIKey: DDMVHGULHRJOEC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 192.26, ALogP 1.1, HBA 3, HBD 1, PSA 24.5, QED 0.76
Compound (SMILES): C[C@H]1[C@@H]2c3ccccc3C[C@]12c1c[nH]cn1
InChIKey: WYFCRYMMLDTJAM-CUOATXAZSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-prazosin from human adrenergic alpha-1b receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 210.28, ALogP 2.64, HBA 1, HBD 1, PSA 28.68, QED 0.77
Compound (SMILES): Cl.NCCSSCCN
InChIKey: NULDEVQACXJZLL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 152.29, ALogP 0.29, HBA 4, HBD 2, PSA 52.04, QED 0.44
Compound (SMILES): O=C(O)CC[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O
InChIKey: FEFFSKLJNYRHQN-VIFPVBQESA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 277.23, ALogP 0.6, HBA 4, HBD 2, PSA 111.98, QED 0.76
Compound (SMILES): Cc1ccc(=O)n(-c2ccccc2)c1
InChIKey: ISWRGOKTTBVCFA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 185.23, ALogP 2.15, HBA 2, HBD 0, PSA 22, QED 0.67
Compound (SMILES): NCCCCNS(=O)(=O)c1ccc2c(Cl)cccc2c1
InChIKey: JJQKICOADUKSNS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.82, ALogP 2.51, HBA 3, HBD 2, PSA 72.19, QED 0.81
Compound (SMILES): COc1cc(C(O)C(=O)O)ccc1O
InChIKey: CGQCWMIAEPEHNQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 198.17, ALogP 0.52, HBA 4, HBD 3, PSA 86.99, QED 0.66
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1.Cl
InChIKey: YGWFCQYETHJKNX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 244.38, ALogP 3.15, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCC1(c2c[nH]cn2)Cc2ccc(F)cc2C1
InChIKey: KXSUAWAUCNFBQJ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-prazosin from human adrenergic alpha-1b receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 230.29, ALogP 3, HBA 1, HBD 1, PSA 28.68, QED 0.84
Compound (SMILES): c1ccc2c(c1)C[C@]1(c3c[nH]cn3)C[C@H]21
InChIKey: FIERHAFMRVRMDV-YPMHNXCESA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]-RX821002 from human adrenergic Alpha-2C receptor expressed in rat C6 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 0.1778 nM (pChEMBL 9.75)
Descriptors: MW 196.25, ALogP 2.39, HBA 1, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): COc1ccc2nc3c(c(N)c2c1)CCCC3
InChIKey: APQPVVOYBLOJDY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins by Ellman's method
Measurement: IC50 = 17560 nM (pChEMBL 4.75)
Descriptors: MW 228.29, ALogP 2.7, HBA 3, HBD 1, PSA 48.14, QED 0.82
Compound (SMILES): CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@H]([C@@H](C)O)OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H]1C)c1cc(O)ccc1Br
InChIKey: RHJPBGWFGOAEID-BEDNPZBZSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of [3H]PDBu binding to PKCepsilon C1B peptide
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 671.62, ALogP 5.15, HBA 10, HBD 3, PSA 140.98, QED 0.33
Compound (SMILES): CN1CCN([C@H]2CC[C@H](n3nc(-c4ccc(Nc5nc6cccc(Cl)c6o5)c(F)c4)c4c(N)ncnc43)CC2)CC1
InChIKey: SKBWQUPLWQUWPH-WGSAOQKQSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 576.08, ALogP 5.48, HBA 10, HBD 2, PSA 114.16, QED 0.28
Compound (SMILES): Cl.c1ncc(N2CCCCC2)cc1OC[C@@H]1CCN1
InChIKey: QICLITYEPULHAO-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat nAChR alpha4beta2
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 247.34, ALogP 1.81, HBA 4, HBD 1, PSA 37.39, QED 0.88
Compound (SMILES): COCCC(=O)N1CCN(c2ccc(Nc3ccnc4ccc(-c5cnc6ccccc6c5)cc34)cc2C(F)(F)F)CC1
InChIKey: VHLFKLWNRISGKS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells expressing Akt1 S473D mutant assessed as phosphorylation of Akt Thr308 by immunoblotting
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 585.63, ALogP 6.9, HBA 6, HBD 1, PSA 70.59, QED 0.22
Compound (SMILES): CN(C)CCC(=O)N1CCN(c2ccc(Nc3ccnc4ccc(-c5cnc6ccccc6c5)cc34)cc2C(F)(F)F)CC1
InChIKey: OEQWGNFMKFHQBV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells expressing Akt1 S473D mutant assessed as phosphorylation of Akt Thr308 by immunoblotting
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 598.67, ALogP 6.81, HBA 6, HBD 1, PSA 64.6, QED 0.22
Compound (SMILES): CCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
InChIKey: AKCRNFFTGXBONI-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of N-terminally FLAG-tagged mTORC2 (unknown origin) expressed in human HeLa cells using S6K1 or Akt1 as substrate after 20 mins by immunoblotting assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 607.64, ALogP 6.83, HBA 6, HBD 0, PSA 71.33, QED 0.21
Compound (SMILES): CC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
InChIKey: XMXCGERRKORXFB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells expressing Akt1 S473D mutant assessed as phosphorylation of Akt Thr308 by immunoblotting
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 593.61, ALogP 6.44, HBA 6, HBD 0, PSA 71.33, QED 0.22
Compound (SMILES): Cl.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
InChIKey: KCURWTAZOZXKSJ-JBMRGDGGSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 243.22, ALogP -2.56, HBA 8, HBD 4, PSA 130.83, QED 0.45
Compound (SMILES): NCCS(=O)O
InChIKey: VVIUBCNYACGLLV-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 109.15, ALogP -0.83, HBA 2, HBD 2, PSA 63.32, QED 0.45
Compound (SMILES): CNCCc1ccc(O)c(O)c1.Cl
InChIKey: JCDRZCWRRLKLTB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 167.21, ALogP 0.86, HBA 3, HBD 3, PSA 52.49, QED 0.59
Compound (SMILES): CO[C@@H]1c2ccccc2[C@H]2C[C@]21c1c[nH]cn1
InChIKey: HSSBMQXDKGERBI-MRVWCRGKSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-prazosin from human adrenergic alpha-1b receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 226.28, ALogP 2.54, HBA 2, HBD 1, PSA 37.91, QED 0.85
Compound (SMILES): CO[C@H]1c2ccccc2[C@H]2C[C@]21c1c[nH]cn1
InChIKey: HSSBMQXDKGERBI-KWCYVHTRSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]-RX821002 from human adrenergic Alpha-2C receptor expressed in rat C6 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 226.28, ALogP 2.54, HBA 2, HBD 1, PSA 37.91, QED 0.85
Compound (SMILES): Cl.c1ncc(N2CCCC2)cc1OC[C@@H]1CCCN1
InChIKey: IANMNIVNKLKDLV-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat nAChR alpha4beta2
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 247.34, ALogP 1.81, HBA 4, HBD 1, PSA 37.39, QED 0.88
Compound (SMILES): CCCCNc1cncc(OC[C@@H]2CCCN2)c1.Cl
InChIKey: DEEWLVJOAUFORT-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat nAChR alpha4beta2
Measurement: Ki = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 249.36, ALogP 2.42, HBA 4, HBD 2, PSA 46.18, QED 0.73
Compound (SMILES): CCN(CC)c1cncc(OC[C@@H]2CCCN2)c1.Cl
InChIKey: VEWGQBAJSVYKCZ-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat nAChR alpha4beta2
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 249.36, ALogP 2.06, HBA 4, HBD 1, PSA 37.39, QED 0.84
Compound (SMILES): Cl.NCCCCC(=O)O
InChIKey: BLOIUFYKQCCAGP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 117.15, ALogP 0.2, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): CC(=O)NBr
InChIKey: VBTQNRFWXBXZQR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 137.96, ALogP 0.43, HBA 1, HBD 1, PSA 29.1, QED 0.48
Compound (SMILES): N[C@@H](Cc1cc(O)c(O)cc1O)C(=O)O
InChIKey: YLKRUSPZOTYMAT-YFKPBYRVSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 213.19, ALogP -0.24, HBA 5, HBD 5, PSA 124.01, QED 0.35
Compound (SMILES): CCO[C@H]1c2ccccc2[C@H]2C[C@]21c1c[nH]cn1
InChIKey: ASHFKBMVCDTQQO-VHDGCEQUSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-prazosin from human adrenergic alpha-1b receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 240.31, ALogP 2.93, HBA 2, HBD 1, PSA 37.91, QED 0.9
Compound (SMILES): CCCO[C@H]1c2ccccc2[C@H]2C[C@]21c1c[nH]cn1
InChIKey: IXRPDYSTGHYEBR-VNQPRFMTSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-prazosin from human adrenergic alpha-1b receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 254.33, ALogP 3.32, HBA 2, HBD 1, PSA 37.91, QED 0.91
Compound (SMILES): CCCN1CCC[C@@H]2Cc3n[nH]cc3C[C@H]21.Cl
InChIKey: HJHVRVJTYPKTHX-HTMVYDOJSA-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  92581 nM (pChEMBL 4.0329999923706055)
Descriptors: MW 219.33, ALogP 2, HBA 2, HBD 1, PSA 31.92, QED 0.82
Compound (SMILES): CCCCS(=N)(=O)CCC(N)C(=O)O
InChIKey: KJQFBVYMGADDTQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 222.31, ALogP 0.64, HBA 4, HBD 3, PSA 104.24, QED 0.59
Compound (SMILES): C[N+](C)(C)CC=O.[Cl-]
InChIKey: FSKVGWXINKZUKS-UHFFFAOYSA-M
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 102.16, ALogP -0.11, HBA 1, HBD 0, PSA 17.07, QED 0.35
Compound (SMILES): Cl.N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: QZNNVYOVQUKYSC-JEDNCBNOSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 155.16, ALogP -0.64, HBA 3, HBD 3, PSA 92, QED 0.54
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C3CN(C4=CC(=O)CC4)CC3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QGMYHJMVUGGQNO-BMIMXMDRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 596.54, ALogP 6.11, HBA 4, HBD 0, PSA 49.85, QED 0.39
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)[C@H]3C[C@H](NCc4ccccc4)C[C@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QTKOZNOELLHMIX-JJEANDOOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 620.61, ALogP 7.5, HBA 3, HBD 1, PSA 41.57, QED 0.28
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)[C@H]3C[C@@H](NCc4ccccc4)C[C@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QTKOZNOELLHMIX-ARJQTIKYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 620.61, ALogP 7.5, HBA 3, HBD 1, PSA 41.57, QED 0.28