lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Br.Oc1ccc(C2CNCc3sccc32)cc1O
InChIKey: QAIGGSDECIJPNW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 247.32, ALogP 2.39, HBA 4, HBD 3, PSA 52.49, QED 0.68
Compound (SMILES): O=C(c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccc1F
InChIKey: RQPAUNZYTYHKHA-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 277.21, ALogP 2.38, HBA 5, HBD 2, PSA 100.67, QED 0.39
Compound (SMILES): S=C(Nc1ccccc1)Nc1nccs1
InChIKey: GCZZOZBWAZHCAN-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 235.34, ALogP 2.95, HBA 3, HBD 2, PSA 36.95, QED 0.78
Compound (SMILES): O=C(O)CC[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O
InChIKey: FEFFSKLJNYRHQN-VIFPVBQESA-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 = 25.1 nM (pChEMBL 7.599999904632568)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 185.23, ALogP 2.15, HBA 2, HBD 0, PSA 22, QED 0.67
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1.Cl
InChIKey: YGWFCQYETHJKNX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
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): c1ccc2c(c1)C[C@]1(c3c[nH]cn3)C[C@H]21
InChIKey: FIERHAFMRVRMDV-YPMHNXCESA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]-RX821002 from human adrenergic alpha2A receptor expressed in rat C6 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 196.25, ALogP 2.39, HBA 1, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): CCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
InChIKey: AKCRNFFTGXBONI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Selectivity interaction (SelectScreen Kinase Profiling (biochemical enzymatic kinase assays)) EUB0000092b MTOR
Measurement: IC50 = 4.32 nM (pChEMBL 8.369999885559082)
Descriptors: MW 607.64, ALogP 6.83, HBA 6, HBD 0, PSA 71.33, QED 0.21
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: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 243.22, ALogP -2.56, HBA 8, HBD 4, PSA 130.83, QED 0.45
Compound (SMILES): CNCCc1ccc(O)c(O)c1.Cl
InChIKey: JCDRZCWRRLKLTB-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 4110 nM (pChEMBL 5.389999866485596)
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-KWCYVHTRSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]-RX821002 from human adrenergic alpha2A receptor expressed in rat C6 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 0.5623 nM (pChEMBL 9.25)
Descriptors: MW 226.28, ALogP 2.54, HBA 2, HBD 1, PSA 37.91, QED 0.85
Compound (SMILES): N[C@@H](Cc1cc(O)c(O)cc1O)C(=O)O
InChIKey: YLKRUSPZOTYMAT-YFKPBYRVSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 213.19, ALogP -0.24, HBA 5, HBD 5, PSA 124.01, QED 0.35
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(F)c3)c21
InChIKey: TWOLOZGQZKJZKJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.38, ALogP 5.56, HBA 5, HBD 2, PSA 81.07, QED 0.4
Compound (SMILES): C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13
InChIKey: OZYUPQUCAUTOBP-QXAKKESOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 283.41, ALogP 3.64, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13
InChIKey: JAQUASYNZVUNQP-PVAVHDDUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu-opioid receptor stably expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated with compound for 10 mins followed by forskolin induction and measured after 30 mins by LANCE Ultra cAMP assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 257.38, ALogP 3.08, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): c1ccc2c(c1)[C@H]1C[C@@]1(c1c[nH]cn1)C21CC1
InChIKey: FYLKUCQQWYKEOG-IUODEOHRSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]-RX821002 from human adrenergic alpha2A receptor expressed in rat C6 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 222.29, ALogP 2.88, HBA 1, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): N#Cc1cc2nc([O-])c([O-])nc2cc1[N+](=O)[O-].[Na+].[Na+]
InChIKey: YCXDDPGRZKUGDG-UHFFFAOYSA-L
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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 232.16, ALogP 0.82, HBA 7, HBD 2, PSA 133.17, QED 0.55
Compound (SMILES): C[C@H](O)C(=O)C1=Nc2c(nc(N)[nH]c2=O)NC1
InChIKey: VPVOXUSPXFPWBN-VKHMYHEASA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 237.22, ALogP -1.2, HBA 7, HBD 4, PSA 133.46, QED 0.51
Compound (SMILES): CCn1c(=O)[nH]c2cc(Cl)c(Cl)cc21
InChIKey: LKHRMULASXZCLG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 231.08, ALogP 2.66, HBA 2, HBD 1, PSA 37.79, QED 0.8
Compound (SMILES): O=Nc1ccc2oc(=O)ccc2c1
InChIKey: HXTDAUGEZTYMGP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 175.14, ALogP 2.19, HBA 4, HBD 0, PSA 59.64, QED 0.49
Compound (SMILES): NC(=O)CNCCC(c1ccccc1)c1ccccc1
InChIKey: BYGXICRJQZKUPA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 268.36, ALogP 2.28, HBA 2, HBD 2, PSA 55.12, QED 0.76
Compound (SMILES): CNCC(O)c1ccc(O)c(O)c1.Cl
InChIKey: ATADHKWKHYVBTJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67574 nM (pChEMBL 4.170000076293945)
Descriptors: MW 183.21, ALogP 0.35, HBA 4, HBD 4, PSA 72.72, QED 0.51
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccccc1
InChIKey: ZPEFMSTTZXJOTM-OULXEKPRSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant JMJD2C (unknown origin) incubated for 15 mins prior to substrate addition by AlphaScreen method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 133.19, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): Cl.Nc1ccc(-c2ccc3ccccc3n2)cc1
InChIKey: UYYPMQOFLJHJAW-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 220.28, ALogP 3.48, HBA 2, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): Cl.NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
InChIKey: ULFCBIUXQQYDEI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.25, ALogP -1.76, HBA 7, HBD 7, PSA 148.07, QED 0.24
Compound (SMILES): O=C(OCCN1CCCCC1)c1c[nH]c2ccccc12
InChIKey: YGKPIROTKVQCCU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 272.35, ALogP 2.81, HBA 3, HBD 1, PSA 45.33, QED 0.87
Compound (SMILES): CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C
InChIKey: ZVGNESXIJDCBKN-UUEYKCAUSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1058.05
Compound (SMILES): CC(N)Cc1c[nH]c2ccc(OCc3cccs3)cc12
InChIKey: ALFGDCNSEBJYSP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: DRUGMATRIX: Transporter, Serotonin (5-Hydroxytryptamine) (SERT) radioligand binding (ligand: [3H] Paroxetine)
Measurement: Ki = 2542 nM (pChEMBL 5.590000152587891)
Descriptors: MW 286.4, ALogP 3.7, HBA 3, HBD 2, PSA 51.04, QED 0.75
Compound (SMILES): CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O.CS(=O)(=O)O
InChIKey: SPXACGZWWVIDGR-SPZWACKZSA-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 611.74, ALogP 2.72, HBA 6, HBD 3, PSA 118.21, QED 0.41
Compound (SMILES): Cl.NCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: VWAGIWCLJAQLAL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.77, ALogP 1.73, HBA 3, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): C[N+](C)(C)CCC(=O)c1cccc2ccccc12.[I-]
InChIKey: QZXMJYVXMZJOAO-UHFFFAOYSA-M
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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 242.34, ALogP 3.12, HBA 1, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): NCCCS(=O)(=O)[O-].[Na+]
InChIKey: KMGJRCNLDZGSFX-UHFFFAOYSA-M
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 139.18, ALogP -0.78, HBA 3, HBD 2, PSA 80.39, QED 0.5
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: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 555.66, ALogP 4.26, HBA 9, HBD 1, PSA 102.34, QED 0.3
Compound (SMILES): Cl.NCCS
InChIKey: OGMADIBCHLQMIP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 77.15, ALogP -0.13, HBA 2, HBD 2, PSA 26.02, QED 0.42
Compound (SMILES): CNC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: QMCOPDWHWYSJSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 225.25, ALogP 2.08, HBA 2, HBD 2, PSA 57.78, QED 0.67
Compound (SMILES): CC(C)CN(C)c1nc(N)c(C(=O)N=C(N)N)nc1Cl
InChIKey: RVIUMPLAOXSSGN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 299.77, ALogP 0.22, HBA 5, HBD 3, PSA 136.51, QED 0.53
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: 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 = 12589.3 nM (pChEMBL 4.900000095367432)
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: 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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 247.32, ALogP 2.39, HBA 4, HBD 3, PSA 52.49, QED 0.68
Compound (SMILES): O=C(c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccc1F
InChIKey: RQPAUNZYTYHKHA-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 277.21, ALogP 2.38, HBA 5, HBD 2, PSA 100.67, QED 0.39
Compound (SMILES): S=C(Nc1ccccc1)Nc1nccs1
InChIKey: GCZZOZBWAZHCAN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 235.34, ALogP 2.95, HBA 3, HBD 2, PSA 36.95, QED 0.78
Compound (SMILES): O=C(O)CC[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O
InChIKey: FEFFSKLJNYRHQN-VIFPVBQESA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
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: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 185.23, ALogP 2.15, HBA 2, HBD 0, PSA 22, QED 0.67
Compound (SMILES): c1ccc2c(c1)C[C@]1(c3c[nH]cn3)C[C@H]21
InChIKey: FIERHAFMRVRMDV-YPMHNXCESA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]-RX821002 from human adrenergic alpha2A receptor expressed in rat C6 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 0.06918 nM (pChEMBL 10.15999984741211)
Descriptors: MW 196.25, ALogP 2.39, HBA 1, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): CCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
InChIKey: AKCRNFFTGXBONI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Selectivity interaction (SelectScreen Kinase Profiling (biochemical enzymatic kinase assays)) EUB0000092b PIK3C2B
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 607.64, ALogP 6.83, HBA 6, HBD 0, PSA 71.33, QED 0.21
Compound (SMILES): Cl.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
InChIKey: KCURWTAZOZXKSJ-JBMRGDGGSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 243.22, ALogP -2.56, HBA 8, HBD 4, PSA 130.83, QED 0.45
Compound (SMILES): CNCCc1ccc(O)c(O)c1.Cl
InChIKey: JCDRZCWRRLKLTB-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
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-KWCYVHTRSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]-RX821002 from human adrenergic alpha2A receptor expressed in rat C6 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 226.28, ALogP 2.54, HBA 2, HBD 1, PSA 37.91, QED 0.85
Compound (SMILES): N[C@@H](Cc1cc(O)c(O)cc1O)C(=O)O
InChIKey: YLKRUSPZOTYMAT-YFKPBYRVSA-N
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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 213.19, ALogP -0.24, HBA 5, HBD 5, PSA 124.01, QED 0.35
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(F)c3)c21
InChIKey: TWOLOZGQZKJZKJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 445.38, ALogP 5.56, HBA 5, HBD 2, PSA 81.07, QED 0.4
Compound (SMILES): C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13
InChIKey: OZYUPQUCAUTOBP-QXAKKESOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 27619.1 nM (pChEMBL 4.559999942779541)
Descriptors: MW 283.41, ALogP 3.64, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): N#Cc1cc2nc([O-])c([O-])nc2cc1[N+](=O)[O-].[Na+].[Na+]
InChIKey: YCXDDPGRZKUGDG-UHFFFAOYSA-L
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 232.16, ALogP 0.82, HBA 7, HBD 2, PSA 133.17, QED 0.55
Compound (SMILES): C[C@H](O)C(=O)C1=Nc2c(nc(N)[nH]c2=O)NC1
InChIKey: VPVOXUSPXFPWBN-VKHMYHEASA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 237.22, ALogP -1.2, HBA 7, HBD 4, PSA 133.46, QED 0.51
Compound (SMILES): CCn1c(=O)[nH]c2cc(Cl)c(Cl)cc21
InChIKey: LKHRMULASXZCLG-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 231.08, ALogP 2.66, HBA 2, HBD 1, PSA 37.79, QED 0.8
Compound (SMILES): O=Nc1ccc2oc(=O)ccc2c1
InChIKey: HXTDAUGEZTYMGP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometric Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 26121.6 nM (pChEMBL 4.579999923706055)
Descriptors: MW 175.14, ALogP 2.19, HBA 4, HBD 0, PSA 59.64, QED 0.49
Compound (SMILES): NC(=O)CNCCC(c1ccccc1)c1ccccc1
InChIKey: BYGXICRJQZKUPA-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 268.36, ALogP 2.28, HBA 2, HBD 2, PSA 55.12, QED 0.76
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccccc1
InChIKey: ZPEFMSTTZXJOTM-OULXEKPRSA-N
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of recombinant JMJD1A (unknown origin) incubated for 15 mins prior to substrate addition by AlphaScreen method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 133.19, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): Cl.Nc1ccc(-c2ccc3ccccc3n2)cc1
InChIKey: UYYPMQOFLJHJAW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 220.28, ALogP 3.48, HBA 2, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): Cl.NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
InChIKey: ULFCBIUXQQYDEI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 257.25, ALogP -1.76, HBA 7, HBD 7, PSA 148.07, QED 0.24
Compound (SMILES): O=C(OCCN1CCCCC1)c1c[nH]c2ccccc12
InChIKey: YGKPIROTKVQCCU-UHFFFAOYSA-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 272.35, ALogP 2.81, HBA 3, HBD 1, PSA 45.33, QED 0.87
Compound (SMILES): CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C
InChIKey: ZVGNESXIJDCBKN-UUEYKCAUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human TACR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 1058.05
Compound (SMILES): CC(N)Cc1c[nH]c2ccc(OCc3cccs3)cc12
InChIKey: ALFGDCNSEBJYSP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: DRUGMATRIX: CYP450, 1A2 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 873.8 nM (pChEMBL 6.059999942779541)
Descriptors: MW 286.4, ALogP 3.7, HBA 3, HBD 2, PSA 51.04, QED 0.75
Compound (SMILES): CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O.CS(=O)(=O)O
InChIKey: SPXACGZWWVIDGR-SPZWACKZSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 611.74, ALogP 2.72, HBA 6, HBD 3, PSA 118.21, QED 0.41
Compound (SMILES): Cl.NCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: VWAGIWCLJAQLAL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.77, ALogP 1.73, HBA 3, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): C[N+](C)(C)CCC(=O)c1cccc2ccccc12.[I-]
InChIKey: QZXMJYVXMZJOAO-UHFFFAOYSA-M
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 242.34, ALogP 3.12, HBA 1, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): NCCCS(=O)(=O)[O-].[Na+]
InChIKey: KMGJRCNLDZGSFX-UHFFFAOYSA-M
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 139.18, ALogP -0.78, HBA 3, HBD 2, PSA 80.39, QED 0.5
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: 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 = 30131.3 nM (pChEMBL 4.519999980926514)
Descriptors: MW 555.66, ALogP 4.26, HBA 9, HBD 1, PSA 102.34, QED 0.3
Compound (SMILES): Cl.NCCS
InChIKey: OGMADIBCHLQMIP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 77.15, ALogP -0.13, HBA 2, HBD 2, PSA 26.02, QED 0.42
Compound (SMILES): CNC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: QMCOPDWHWYSJSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 225.25, ALogP 2.08, HBA 2, HBD 2, PSA 57.78, QED 0.67
Compound (SMILES): CC(C)CN(C)c1nc(N)c(C(=O)N=C(N)N)nc1Cl
InChIKey: RVIUMPLAOXSSGN-UHFFFAOYSA-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 299.77, ALogP 0.22, HBA 5, HBD 3, PSA 136.51, QED 0.53
Compound (SMILES): Br.Br.N=C(N)SCCN
InChIKey: XDVMCVGTDUKDHL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 119.19, ALogP -0.43, HBA 3, HBD 3, PSA 75.89, QED 0.34
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: 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 = 891.3 nM (pChEMBL 6.050000190734863)
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: 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 247.32, ALogP 2.39, HBA 4, HBD 3, PSA 52.49, QED 0.68
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 Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
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): S=C(Nc1ccccc1)Nc1nccs1
InChIKey: GCZZOZBWAZHCAN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 235.34, ALogP 2.95, HBA 3, HBD 2, PSA 36.95, QED 0.78
Compound (SMILES): O=C(O)CC[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O
InChIKey: FEFFSKLJNYRHQN-VIFPVBQESA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
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: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 185.23, ALogP 2.15, HBA 2, HBD 0, PSA 22, QED 0.67
Compound (SMILES): CCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
InChIKey: AKCRNFFTGXBONI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Selectivity interaction (SelectScreen Kinase Profiling (biochemical enzymatic kinase assays)) EUB0000092b PI4KB
Measurement: IC50 = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 607.64, ALogP 6.83, HBA 6, HBD 0, PSA 71.33, QED 0.21
Compound (SMILES): Cl.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
InChIKey: KCURWTAZOZXKSJ-JBMRGDGGSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 243.22, ALogP -2.56, HBA 8, HBD 4, PSA 130.83, QED 0.45
Compound (SMILES): CNCCc1ccc(O)c(O)c1.Cl
InChIKey: JCDRZCWRRLKLTB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92342 nM (pChEMBL 4.034999847412109)
Descriptors: MW 167.21, ALogP 0.86, HBA 3, HBD 3, PSA 52.49, QED 0.59
Compound (SMILES): N[C@@H](Cc1cc(O)c(O)cc1O)C(=O)O
InChIKey: YLKRUSPZOTYMAT-YFKPBYRVSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 213.19, ALogP -0.24, HBA 5, HBD 5, PSA 124.01, QED 0.35
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(F)c3)c21
InChIKey: TWOLOZGQZKJZKJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 445.38, ALogP 5.56, HBA 5, HBD 2, PSA 81.07, QED 0.4
Compound (SMILES): C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13
InChIKey: OZYUPQUCAUTOBP-QXAKKESOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 283.41, ALogP 3.64, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): N#Cc1cc2nc([O-])c([O-])nc2cc1[N+](=O)[O-].[Na+].[Na+]
InChIKey: YCXDDPGRZKUGDG-UHFFFAOYSA-L
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 232.16, ALogP 0.82, HBA 7, HBD 2, PSA 133.17, QED 0.55
Compound (SMILES): C[C@H](O)C(=O)C1=Nc2c(nc(N)[nH]c2=O)NC1
InChIKey: VPVOXUSPXFPWBN-VKHMYHEASA-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 237.22, ALogP -1.2, HBA 7, HBD 4, PSA 133.46, QED 0.51
Compound (SMILES): CCn1c(=O)[nH]c2cc(Cl)c(Cl)cc21
InChIKey: LKHRMULASXZCLG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 231.08, ALogP 2.66, HBA 2, HBD 1, PSA 37.79, QED 0.8
Compound (SMILES): O=Nc1ccc2oc(=O)ccc2c1
InChIKey: HXTDAUGEZTYMGP-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 175.14, ALogP 2.19, HBA 4, HBD 0, PSA 59.64, QED 0.49
Compound (SMILES): NC(=O)CNCCC(c1ccccc1)c1ccccc1
InChIKey: BYGXICRJQZKUPA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 268.36, ALogP 2.28, HBA 2, HBD 2, PSA 55.12, QED 0.76
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccccc1
InChIKey: ZPEFMSTTZXJOTM-OULXEKPRSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of recombinant FBXL11 (unknown origin) incubated for 15 mins prior to substrate addition by AlphaScreen method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 133.19, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): Cl.Nc1ccc(-c2ccc3ccccc3n2)cc1
InChIKey: UYYPMQOFLJHJAW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 220.28, ALogP 3.48, HBA 2, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): Cl.NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
InChIKey: ULFCBIUXQQYDEI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 257.25, ALogP -1.76, HBA 7, HBD 7, PSA 148.07, QED 0.24
Compound (SMILES): O=C(OCCN1CCCCC1)c1c[nH]c2ccccc12
InChIKey: YGKPIROTKVQCCU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 272.35, ALogP 2.81, HBA 3, HBD 1, PSA 45.33, QED 0.87
Compound (SMILES): CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C
InChIKey: ZVGNESXIJDCBKN-UUEYKCAUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1058.05
Compound (SMILES): CC(N)Cc1c[nH]c2ccc(OCc3cccs3)cc12
InChIKey: ALFGDCNSEBJYSP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: DRUGMATRIX: CYP450, 2D6 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 2774.3 nM (pChEMBL 5.559999942779541)
Descriptors: MW 286.4, ALogP 3.7, HBA 3, HBD 2, PSA 51.04, QED 0.75
Compound (SMILES): CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O.CS(=O)(=O)O
InChIKey: SPXACGZWWVIDGR-SPZWACKZSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 611.74, ALogP 2.72, HBA 6, HBD 3, PSA 118.21, QED 0.41
Compound (SMILES): C[N+](C)(C)CCC(=O)c1cccc2ccccc12.[I-]
InChIKey: QZXMJYVXMZJOAO-UHFFFAOYSA-M
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 242.34, ALogP 3.12, HBA 1, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): NCCCS(=O)(=O)[O-].[Na+]
InChIKey: KMGJRCNLDZGSFX-UHFFFAOYSA-M
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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 139.18, ALogP -0.78, HBA 3, HBD 2, PSA 80.39, QED 0.5
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: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 555.66, ALogP 4.26, HBA 9, HBD 1, PSA 102.34, QED 0.3
Compound (SMILES): Cl.NCCS
InChIKey: OGMADIBCHLQMIP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 77.15, ALogP -0.13, HBA 2, HBD 2, PSA 26.02, QED 0.42
Compound (SMILES): CNC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: QMCOPDWHWYSJSA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 225.25, ALogP 2.08, HBA 2, HBD 2, PSA 57.78, QED 0.67
Compound (SMILES): CC(C)CN(C)c1nc(N)c(C(=O)N=C(N)N)nc1Cl
InChIKey: RVIUMPLAOXSSGN-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 299.77, ALogP 0.22, HBA 5, HBD 3, PSA 136.51, QED 0.53