lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Br.CN1CCc2cc(O)c(O)cc2C(c2ccccc2)C1
InChIKey: KWTPHNVUAVFKGB-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 269.34, ALogP 2.72, HBA 3, HBD 2, PSA 43.7, QED 0.78
Compound (SMILES): Br.COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1
InChIKey: AXRUEPFPTQYHQD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.49, ALogP 2.89, HBA 5, HBD 0, PSA 53.09, QED 0.53
Compound (SMILES): O=C(O)C(O)C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
InChIKey: KMTLTEVOQLMYRS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.43, ALogP 2.42, HBA 5, HBD 1, PSA 75.17, QED 0.67
Compound (SMILES): CC(N)Cc1c[nH]c2ccc(O)cc12.O=C(O)/C=C\C(=O)O
InChIKey: YQNHFSXRABPJLP-BTJKTKAUSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 3971.6 nM (pChEMBL 5.400000095367432)
Descriptors: MW 190.25, ALogP 1.76, HBA 2, HBD 3, PSA 62.04, QED 0.68
Compound (SMILES): CN/C(=N\c1ccc(C2=NNC(=O)CC2C)cc1)NC#N
InChIKey: NUHPODZZKHQQET-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 284.32, ALogP 0.82, HBA 4, HBD 3, PSA 101.67, QED 0.32
Compound (SMILES): Nc1ccc(CCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: XTPOZVLRZZIEBW-SCFUHWHPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Tested for the binding affinity of A3 receptor by displacing N6-[[125I]-4-amino-3-iodobenzyl]-adenosine-5''-N-methyluronamide from membranes of CHO cells transfected with rat A3-cDNA
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 386.41, ALogP -0.33, HBA 10, HBD 5, PSA 151.57, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1.Cl
InChIKey: KTMLZVUAXJERAT-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 387.48, ALogP 0.72, HBA 8, HBD 1, PSA 71.74, QED 0.71
Compound (SMILES): C[C@]1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O
InChIKey: RNOJGTHBMJBOSP-QGZVFWFLSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.23, ALogP 4.39, HBA 3, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): CCCC[C@@]1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O
InChIKey: YAWWQIFONIPBKT-FQEVSTJZSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 399.31, ALogP 5.56, HBA 3, HBD 1, PSA 63.6, QED 0.65
Compound (SMILES): CCCN(CCC)CCc1c[nH]c2ccc(C(N)=O)cc12.O=C(O)/C=C\C(=O)O
InChIKey: CPKKAPVEISWTGZ-BTJKTKAUSA-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 = 37933 nM (pChEMBL 4.420000076293945)
Descriptors: MW 287.41, ALogP 2.93, HBA 2, HBD 2, PSA 62.12, QED 0.78
Compound (SMILES): C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1.Cl
InChIKey: MKTZWXWTQQOMSH-OTCZLQCGSA-N
Target: Geminin (SINGLE PROTEIN), Homo sapiens
UniProt: O75496
Assay: PUBCHEM_BIOASSAY: Validation screen for small molecules that induce DNA re-replication in MCF 10A normal breast cells. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 339.48, ALogP 4.02, HBA 3, HBD 2, PSA 43.7, QED 0.84
Compound (SMILES): COc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(C)CC3.Cl
InChIKey: NIWCFXFECXNXGD-PFEQFJNWSA-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 281.36, ALogP 3.15, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CS(=O)(=O)O.CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: CZMDZGZYKOGLJY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C.Cl
InChIKey: IPWGSXZCDPTDEH-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): Cl.FC(F)(F)c1cc(CO[C@H]2CCCN[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: DYEUTIUITGHIEO-APTPAJQOSA-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 = 26854.5 nM (pChEMBL 4.570000171661377)
Descriptors: MW 403.37, ALogP 5.73, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): Cc1nc(/N=N/c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c(COP(=O)([O-])[O-])c(C=O)c1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: KURWUCJJNVPCHT-PGXCWKBOSA-J
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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 511.38, ALogP 1.43, HBA 11, HBD 5, PSA 250.41, QED 0.15
Compound (SMILES): CC(C)(C=O)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: XGWATTXMMMANFJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 290.45, ALogP 4.75, HBA 2, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: QICQDZXGZOVTEF-MELYUZJYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 292.21, ALogP 4.79, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1cccc(OCC(=O)O)c1.Cl
InChIKey: FNDGLVOYAQNQPE-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 465.38, ALogP 4.29, HBA 4, HBD 1, PSA 70.08, QED 0.6
Compound (SMILES): Cl.O=C(OC1CCN(CCCl)CC1)C(c1ccccc1)c1ccccc1
InChIKey: ZZTCNNZHOWDRPS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.88, ALogP 4.06, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N.O=C(O)/C=C\C(=O)O
InChIKey: DPYIXBFZUMCMJM-BTJKTKAUSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 304.32, ALogP 2.98, HBA 5, HBD 3, PSA 89.27, QED 0.79
Compound (SMILES): CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1.Cl
InChIKey: QZRUMKUMFJJARD-AAJWHBHYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.53, ALogP 4.84, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): CCCN(CCc1ccccc1)C1CCc2c(O)cccc2C1.Cl
InChIKey: XWLCIDLCEZAOEY-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 309.45, ALogP 4.2, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CNCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1.Cl
InChIKey: GIYXAJPCNFJEHY-PKLMIRHRSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): O=C(O)c1cc([N+](=O)[O-])ccc1NCCCc1ccccc1
InChIKey: WBSMIPAMAXNXFS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 300.31, ALogP 3.34, HBA 4, HBD 2, PSA 92.47, QED 0.46
Compound (SMILES): C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12
InChIKey: CYKYBWRSLLXBOW-GDYGHMJCSA-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 334.5, ALogP 3.57, HBA 3, HBD 2, PSA 57.53, QED 0.81
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-]
InChIKey: GAMKNLFIHBMGQT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.62, ALogP 5.56, HBA 3, HBD 1, PSA 63.6, QED 0.18
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CC[C@]2(CCCO2)C[C@H]1N1CCCC1.CS(=O)(=O)O
InChIKey: FHEZDPDAYTVKKG-XLTSWDRCSA-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 425.4, ALogP 4.56, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC.Cl
InChIKey: OTFDPNXIVHBTKW-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 = 10 nM (pChEMBL 8)
Descriptors: MW 328.43, ALogP 1.17, HBA 5, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): CS(=O)(=O)O.N=C(NC(=O)c1nc(Cl)c(N)nc1N)Nc1ccccc1
InChIKey: MHPIZTURFVSLTJ-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 305.73, ALogP 1.07, HBA 6, HBD 5, PSA 142.8, QED 0.41
Compound (SMILES): C#CCN1C(C)=C(C(=O)OC)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C1C
InChIKey: BITHABUTZRAUGT-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 398.42, ALogP 2.91, HBA 7, HBD 0, PSA 98.98, QED 0.31
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(O)ccc3OC[C@H]21.Cl
InChIKey: DCFXOTRONMKUJB-QMDUSEKHSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 249.31, ALogP 1.94, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): O.Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
InChIKey: OFUMQWOJBVNKLR-NQQJLSKUSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): Cc1ccc(OCC(O)C(C)NC(C)C)c2c1CCC2.Cl
InChIKey: KBXMBGWSOLBOQM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 277.41, ALogP 2.61, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1
InChIKey: BPZSYCZIITTYBL-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-galactosidase based whole cell assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 344.41, ALogP 2.22, HBA 5, HBD 4, PSA 90.82, QED 0.41
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(F)ccc(O)c2C1.Cl
InChIKey: FKUVCCNCUAFKAH-YDALLXLXSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 265.37, ALogP 3.51, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): Brc1ccc([C@H]2CN3CCSC3=N2)cc1.O=C(O)C(=O)O
InChIKey: ZULBIBHDIQCNIS-HNCPQSOCSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 283.19, ALogP 2.91, HBA 3, HBD 0, PSA 15.6, QED 0.79
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1ccc2nc(N3CCNCC3)ccc2c1
InChIKey: QYJJDHZHSCTBII-BTJKTKAUSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 213.28, ALogP 1.64, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1O.[Na+]
InChIKey: DMRMZQATXPQOTP-GWTDSMLYSA-M
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Inhibition of 8Fluo-cAMP binding to DEP domain deficient mouse EPAC2 (280 to 988 residues) measured after 5 mins by fluorescence polarization assay
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 408.11, ALogP -0.05, HBA 10, HBD 3, PSA 154.84, QED 0.43
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(O)cc23)CC1.O=C(O)/C=C\C(=O)O
InChIKey: INGCLXPSKXSYND-BTJKTKAUSA-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 230.31, ALogP 2.68, HBA 2, HBD 2, PSA 39.26, QED 0.79
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1.Cl
InChIKey: IYEWBJUCJHKLHD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 277.37, ALogP 1.72, HBA 3, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): [N-]=[N+]=Nc1ccc(C(=O)CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)cc1
InChIKey: POHHFIIXXRDDJW-STQMWFEESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 466.48, ALogP 0.42, HBA 8, HBD 5, PSA 224.65, QED 0.11
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccc(Cl)cc1
InChIKey: ZCEPWIDYPWMCOY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 343.81, ALogP 4.29, HBA 3, HBD 1, PSA 51.46, QED 0.75
Compound (SMILES): Br.COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3.O
InChIKey: STTADZBLEUMJRG-IKNOHUQMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 271.4, ALogP 3.38, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Cl.c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: SWKDMSRRIBZZAY-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 4308 nM (pChEMBL 5.369999885559082)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): Cl.Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@@H]1CC2
InChIKey: IJYUPBNUPIRQEP-SATBOSKTSA-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 267.33, ALogP 2.65, HBA 3, HBD 3, PSA 52.49, QED 0.64
Compound (SMILES): Cl.O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCCC1CN1CCCC1
InChIKey: NGVLSOWJSUUYDE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.31, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2/C(=N/NC(=O)c2ccccc2)CC[C@@]3(O)[C@H]1C5
InChIKey: AKXCFAYOTIEFOH-XTNAHFASSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 445.52, ALogP 2.52, HBA 6, HBD 3, PSA 94.39, QED 0.5
Compound (SMILES): COc1ccc(CCN(C)CCc2ccc(OC)c(OC)c2)cc1OC.Cl
InChIKey: GYBONEHHSUABAO-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 = 756.9 nM (pChEMBL 6.119999885559082)
Descriptors: MW 359.47, ALogP 3.44, HBA 5, HBD 0, PSA 40.16, QED 0.65
Compound (SMILES): O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1
InChIKey: NOIIUHRQUVNIDD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.35, ALogP 1.02, HBA 4, HBD 3, PSA 83.12, QED 0.53
Compound (SMILES): CN1Cc2c(N)cccc2C(c2ccccc2)C1.O=C(O)/C=C\C(=O)O
InChIKey: GEOCVSMCLVIOEV-BTJKTKAUSA-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 = 67455.5 nM (pChEMBL 4.170000076293945)
Descriptors: MW 238.33, ALogP 2.85, HBA 2, HBD 1, PSA 29.26, QED 0.77
Compound (SMILES): CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1.Cl
InChIKey: XQCJOYZLWFNDIO-PKLMIRHRSA-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 352.5, ALogP 2.67, HBA 4, HBD 1, PSA 60.85, QED 0.88
Compound (SMILES): Cl.OC1CCCCC1N1CCC(c2ccccc2)CC1
InChIKey: XJNUHVMJVWOYCW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 259.39, ALogP 3.17, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): Cl.O=C1NCC2(CCN(CCc3ccccc3)CC2)O1
InChIKey: FIKFLLIUPUVONI-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 260.34, ALogP 1.8, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CCc1c(C(=O)OC)ncc2[nH]c3cc(OC)c(OC)cc3c12
InChIKey: GADIKQPUNWAMEB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 314.34, ALogP 3.08, HBA 5, HBD 1, PSA 73.44, QED 0.75
Compound (SMILES): O=c1ccc2c(OCCCCc3ccccc3)c3ccoc3cc2o1
InChIKey: JJAWGNIQEOFURP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.37, ALogP 4.94, HBA 4, HBD 0, PSA 52.58, QED 0.37
Compound (SMILES): Br.CCCN1CC[C@@H]2c3cc(O)ccc3CC[C@@H]21
InChIKey: UMGQLEXNQCHIFN-PBCQUBLHSA-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  92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 231.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): NCCc1c[nH]c2ccc(C(N)=O)cc12.O=C(O)/C=C\C(=O)O
InChIKey: PZQZSWAOVAMBQM-BTJKTKAUSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 203.25, ALogP 0.77, HBA 2, HBD 3, PSA 84.9, QED 0.69
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1.O=C(O)/C=C/C(=O)O
InChIKey: ABTNETSDXZBJTE-WLHGVMLRSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.33, ALogP 2.91, HBA 4, HBD 0, PSA 53.09, QED 0.76
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)OCCN1CCCC1.O=C(O)C(=O)O
InChIKey: DNZMGGBZEMUFGV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 302.2, ALogP 3.17, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COc1ccc2c(c1OC)C(=O)OC2C1c2cc3c(cc2CCN1C)OCO3
InChIKey: JZUTXVTYJDCMDU-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 383.4, ALogP 2.87, HBA 7, HBD 0, PSA 66.46, QED 0.76
Compound (SMILES): Cc1nc(-c2ccc(-c3ccc(C(=O)N4CCc5cc6c(cc54)C4(CCN(C)CC4)CO6)cc3)c(C)c2)no1.Cl
InChIKey: GKGKBZYMDILCOF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 520.63, ALogP 5.58, HBA 6, HBD 0, PSA 71.7, QED 0.35
Compound (SMILES): CC(C)COC(=O)OCN1C(=O)CN(CCN2CC(=O)N(COC(=O)OCC(C)C)C(=O)C2)CC1=O
InChIKey: OCOKWVBYZHBHLU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.53, ALogP -0.14, HBA 12, HBD 0, PSA 152.3, QED 0.27
Compound (SMILES): Cc1cnc(NC(=O)C2=C([O-])c3ccccc3S(=O)(=O)N2C)s1.[Na+]
InChIKey: PTCPMRKGGUPNDO-UHFFFAOYSA-M
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 351.41, ALogP 1.95, HBA 6, HBD 2, PSA 99.6, QED 0.86
Compound (SMILES): Cc1cccc(C(=O)NCN2CCN(c3ccccc3C#N)CC2)c1.O=C(O)/C=C\C(=O)O
InChIKey: NAEUGRPISCANHO-BTJKTKAUSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 334.42, ALogP 2.38, HBA 4, HBD 1, PSA 59.37, QED 0.93
Compound (SMILES): Cl.O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1
InChIKey: QUIKMLCZZMOBLH-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 395.48, ALogP 3.22, HBA 4, HBD 1, PSA 52.65, QED 0.76
Compound (SMILES): Cl.NC[C@@H]1O[C@H](C23CC4CC(CC(C4)C2)C3)Cc2c1ccc(O)c2O
InChIKey: BWHPNJVKFAPVOG-QYFJGNGUSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.44, ALogP 3.26, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): Cl.N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCc1ccccc1
InChIKey: ZNWMRWWNJBXNKJ-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 319.76, ALogP 0.54, HBA 5, HBD 4, PSA 145.3, QED 0.48
Compound (SMILES): Br.C=CCN1CCc2cc(O)c(O)cc2C(c2ccccc2)C1
InChIKey: JWQRAXTWDYUBFI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 295.38, ALogP 3.27, HBA 3, HBD 2, PSA 43.7, QED 0.67
Compound (SMILES): CC(COc1ccc(/C=C/c2ccccc2)cc1)[N+](C)(C)C
InChIKey: FFFWNLITWYXBHY-ZHACJKMWSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 25929 nM (pChEMBL 4.590000152587891)
Descriptors: MW 296.43, ALogP 4.33, HBA 1, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): COc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(C)c(=O)n1CC2.Cl
InChIKey: DTCZZBVPTHVXFA-OSMRDGEFSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 405.5, ALogP 3.58, HBA 6, HBD 0, PSA 57.75, QED 0.67
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21.Cl
InChIKey: GDCXPZPXAWTYJM-LDXVYITESA-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 = 19011.5 nM (pChEMBL 4.71999979019165)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=[N+]([O-])c1ccc2nc(N3CCNCC3)ccc2c1
InChIKey: LXOHMGALVZOYRF-BTJKTKAUSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 258.28, ALogP 1.55, HBA 5, HBD 1, PSA 71.3, QED 0.65
Compound (SMILES): CC(COc1ccc(/C=C/c2ccccc2)cc1)[N+](C)(C)C.[I-]
InChIKey: BYWAIYMZODCNFQ-ASTDGNLGSA-M
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 296.43, ALogP 4.33, HBA 1, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): CN1CC[C@@]2(C)c3cc(O)ccc3N(C)[C@@H]12.O=C(O)/C=C/C(=O)O
InChIKey: PBZRRADJWNBPNY-XDRMOJKASA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 218.3, ALogP 1.76, HBA 3, HBD 1, PSA 26.71, QED 0.72
Compound (SMILES): Cl.c1ccc(CN2CCC3(CCCc4ccccc43)CC2)cc1
InChIKey: ZKKYQWOBXVJKIR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity against sigma receptor by using [3H]-DTG ([3H]-6) as radioligand in guinea pig cerebellum.
Measurement: IC50 = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 291.44, ALogP 4.56, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2cc3c(cc2CCN1C)OCO3
InChIKey: JZUTXVTYJDCMDU-MOPGFXCFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.4, ALogP 2.87, HBA 7, HBD 0, PSA 66.46, QED 0.76
Compound (SMILES): Cl.Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1
InChIKey: VGEMBOFBPSNOIO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.34, ALogP 3.17, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): CCCCC/C=C\C[C@H](O)/C=C/c1cccc(C[C@H](O)CCCCO)n1
InChIKey: JNBOAUIJLDEICX-DWJNXXKWSA-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 361.53, ALogP 4.05, HBA 4, HBD 3, PSA 73.58, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1.O=C(O)/C=C\C(=O)O
InChIKey: XIGAHNVCEFUYOV-BTJKTKAUSA-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 = 67455.5 nM (pChEMBL 4.170000076293945)
Descriptors: MW 422.57, ALogP 3.83, HBA 5, HBD 0, PSA 48.91, QED 0.68
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccccc1
InChIKey: HHVVFSZNIUHMEJ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.35, ALogP 3.27, HBA 4, HBD 1, PSA 68.53, QED 0.8
Compound (SMILES): CS(=O)(=O)O.Cn1cc(C(F)(F)F)nc1-c1ccc(OCC(O)CNCCOc2ccc(O)c(C(N)=O)c2)cc1
InChIKey: VFPOVCXWKBYDNF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 494.47, ALogP 2.32, HBA 8, HBD 4, PSA 131.86, QED 0.3
Compound (SMILES): CNC[C@H](O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: YLXIPWWIOISBDD-FVGYRXGTSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 183.21, ALogP 0.35, HBA 4, HBD 4, PSA 72.72, QED 0.51
Compound (SMILES): CS(=O)(=O)O.S=C=Nc1cccc(C2(N3CCCCC3)CCCCC2)c1
InChIKey: ZASHKPXYYPYQRI-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.47, ALogP 5.07, HBA 3, HBD 0, PSA 15.6, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl)cc1.Cl
InChIKey: YFCUZWYIPBUQBD-ZOWNYOTGSA-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 = 67455.5 nM (pChEMBL 4.170000076293945)
Descriptors: MW 332.85, ALogP 1.58, HBA 4, HBD 2, PSA 89.26, QED 0.53
Compound (SMILES): Cn1c(=O)c(C(=O)NCCO)c(O)c2ncc(Cc3ccc(F)cc3)cc21
InChIKey: QWLNINWUBHHOLU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Displacement of [3H]GSK304649 from Human immunodeficiency virus 1 integrase by scintillation proximity assay
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 371.37, ALogP 1.09, HBA 6, HBD 3, PSA 104.45, QED 0.62
Compound (SMILES): CC1Cc2cc3c(cc2C(c2ccc(N)cc2)=NN1)OCO3
InChIKey: AQTITSBNGSVQNZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.34, ALogP 2.28, HBA 5, HBD 2, PSA 68.87, QED 0.79
Compound (SMILES): COc1c(N2CC[C@@H](C(C)(C)N)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12
InChIKey: CECJUHKZSOSOJJ-SNVBAGLBSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WG47
Assay: Inhibition of DNA supercoiling activity of Mycobacterium tuberculosis DNA gyrase subunit A D94G mutant
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 432.52, ALogP 2.95, HBA 7, HBD 2, PSA 93.35, QED 0.66
Compound (SMILES): Cl.OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: ZQAWQVWCKYGMNE-CVIBNLPVSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 21250 nM (pChEMBL 4.670000076293945)
Descriptors: MW 434.53, ALogP 4.6, HBA 4, HBD 1, PSA 26.71, QED 0.63
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(F)ccc(O)c2C1.Cl
InChIKey: FKUVCCNCUAFKAH-UTONKHPSSA-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 = 11995.5 nM (pChEMBL 4.920000076293945)
Descriptors: MW 265.37, ALogP 3.51, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CCCCN1CCC(COC(=O)c2cc(Cl)c(N)c3c2OCCO3)CC1.Cl
InChIKey: YEQGKAOSYSXEPU-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 382.89, ALogP 3.36, HBA 6, HBD 1, PSA 74.02, QED 0.6
Compound (SMILES): CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1.Cl.Cl
InChIKey: CXGURXWCQYHDIR-ULPVBNQHSA-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)c2ccc(O)c(O)c2)cc(I)c1O
InChIKey: HSRMHXWCTRFVHK-NYYWCZLTSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 437.19, ALogP 3.21, HBA 6, HBD 3, PSA 110.78, QED 0.22
Compound (SMILES): CC(C)(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1
InChIKey: ZZJYIKPMDIWRSN-TZBSWOFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Potency was measured by the displacement of [3H]spiperone binding to human D2 dopaminergic receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 361.53, ALogP 4.84, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): Cc1ccnc2c(NC(=O)c3ccc(N4C(=O)[C@@H]5[C@H](C4=O)[C@@H]4C=C[C@H]5C4)cc3)cccc12
InChIKey: BLPUCTSDPCUHQQ-NEAWWFDSSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6x-His-tagged TNKS1 (unknown origin) after 60 mins
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 423.47, ALogP 4.11, HBA 4, HBD 1, PSA 79.37, QED 0.51
Compound (SMILES): Cl.Fc1ccc(CN(C2=NCCN2)c2c(Cl)cccc2Cl)cc1
InChIKey: IXKVFIDYPJXJSS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.21, ALogP 4.1, HBA 3, HBD 1, PSA 27.63, QED 0.91
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LGZYEDZSPHLISU-SCFUHWHPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from recombinant human adenosine A3 receptor expressed in CHO cell membranes
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 371.4, ALogP 0.09, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccc(F)cc1
InChIKey: DIGWWZCEDODOMZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.36, ALogP 3.77, HBA 3, HBD 1, PSA 51.46, QED 0.78
Compound (SMILES): COc1ccc(C(=O)NCc2cccnc2)cc1C(=O)NCc1cccnc1
InChIKey: KYWCWBXGRWWINE-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 376.42, ALogP 2.35, HBA 5, HBD 2, PSA 93.21, QED 0.66