lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.Cl.Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: RXKMOPXNWTYEHI-RDRKJGRWSA-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 404.5, ALogP 5.39, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): Br.C=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2ccccc2)C1
InChIKey: WLXGFAVTAAQOFH-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 329.83, ALogP 3.93, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): Cl.O=C(O)C1=CCCN(CCON=C(c2ccccc2)c2ccccc2)C1
InChIKey: YZYRTEYMUTWJPL-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 350.42, ALogP 3.17, HBA 4, HBD 1, PSA 62.13, QED 0.47
Compound (SMILES): Br.C=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2cccc(C)c2)C1
InChIKey: CFWPKYBBXBANLU-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.85, ALogP 4.24, HBA 3, HBD 2, PSA 43.7, QED 0.65
Compound (SMILES): CCCCCC1N=C(N)CC1C.Cl
InChIKey: UACZNFHCLLGRTD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cloned (from RNA) human inducible nitric oxide synthase (hiNOS)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 168.28, ALogP 2.33, HBA 2, HBD 1, PSA 38.38, QED 0.64
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1.Cl
InChIKey: HBITVWHEDYQNAJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 272.8 nM (pChEMBL 6.559999942779541)
Descriptors: MW 321.42, ALogP 3.91, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Br.O=C(CC1CCN(CC2CC2)CC1)c1ccc(F)cc1
InChIKey: QLZIAKMYJFJBKA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor using [3H]spiperone in guinea pig striatum
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 275.37, ALogP 3.52, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCCc2ccccc2)C1.Cl
InChIKey: OLJNINNFAOHHOE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 479.4 nM (pChEMBL 6.320000171661377)
Descriptors: MW 349.47, ALogP 4.34, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): CCCCCC1N=C(N)CC1C(F)(F)F.Cl
InChIKey: BWGVYBXEGKLGDG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cloned (from RNA) human inducible nitric oxide synthase (hiNOS)
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 222.25, ALogP 2.87, HBA 2, HBD 1, PSA 38.38, QED 0.73
Compound (SMILES): CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3cnc(CNC4CC4)cn3)[C@H]21.Cl
InChIKey: HWPSYMARTMTZTA-UNLWNTODSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: The compound was evaluated for its inhibitory activity against cathepsin G using selectivity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.52, ALogP 0.39, HBA 7, HBD 1, PSA 112.57, QED 0.71
Compound (SMILES): CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)C3CN(CC(C)(C)C)C3)[C@H]21.Cl
InChIKey: HCEUESUXJOAMBT-GBEOHXTHSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: The compound was evaluated for its inhibitory activity against cathepsin G using selectivity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.56, ALogP 1.01, HBA 5, HBD 0, PSA 78, QED 0.7
Compound (SMILES): CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3coc(CN4CCCC4)n3)[C@H]21.Cl
InChIKey: JBNLFTKHQUYTHL-UANXYBPYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: The compound was evaluated for its inhibitory activity against cathepsin G using selectivity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.52, ALogP 0.93, HBA 7, HBD 0, PSA 104.03, QED 0.69
Compound (SMILES): Cl.Cl.Cn1c(=O)c2c(ncn2CCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n(C)c1=O
InChIKey: PNOSOZWRHNNHGW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound is evaluated for in vitro receptor binding affinity against Dopamine receptor D2
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 508.57, ALogP 2.51, HBA 8, HBD 0, PSA 68.3, QED 0.38
Compound (SMILES): Cl.OC1(c2ccc3c(c2)OCO3)c2ccccc2C2=NCCCN21
InChIKey: YEPHLOVPJHBBRN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Ability to displace [125I]- RTI-55 binding at the Norepinephrine transporter site on HEK cells expressing cDNA for the human transporter (hNET)
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 308.34, ALogP 2.07, HBA 5, HBD 1, PSA 54.29, QED 0.88
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(C)CC1.Cl
InChIKey: WCNLCIJMFAJCPX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory concentration against [3H]-DA uptake in rat brain tissue
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 247.34, ALogP 2.21, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCCCCCCO)C1.Cl
InChIKey: VUTKBVZTSXWIQM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Compound was tested for binding inhibition of [3H](R)-QNB to Muscarinic acetylcholine receptor M4 expressed in A9 L cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 381.59, ALogP 4.53, HBA 6, HBD 1, PSA 58.48, QED 0.48
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cccc3ccccc23)c1.Cl
InChIKey: CKAKVKWRMCAYJD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 2535 nM (pChEMBL 5.599999904632568)
Descriptors: MW 303.41, ALogP 4.89, HBA 1, HBD 2, PSA 39.12, QED 0.53
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3)c2cc1OC.Cl
InChIKey: JRDRXNJUOHNEAQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antagonism towards Epidermal growth factor receptor
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 281.31, ALogP 3.39, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1.Cl
InChIKey: RMXZRJYGJMSDQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Compound was tested for its binding affinity against 5-hydroxytryptamine 2A receptor in human cloned receptors in HEK 293 cells using [3H]ketanserin
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 452, ALogP 4.08, HBA 6, HBD 2, PSA 70.67, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccccc1NCC1=NCCN1.Cl
InChIKey: RIZMQYKRNDNKEZ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Affinity to human Alpha-2C adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 253.33, ALogP 0.5, HBA 5, HBD 2, PSA 70.56, QED 0.82
Compound (SMILES): COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.Cl
InChIKey: HDRXZJPWHTXQRI-BHDTVMLSSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 414.53, ALogP 3.37, HBA 6, HBD 0, PSA 59.08, QED 0.68
Compound (SMILES): CCCS(=O)(=O)c1ccccc1NCC1=NCCN1.Cl
InChIKey: BPLCUMGTKWCTIH-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Affinity to human Alpha-2C adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 281.38, ALogP 1.28, HBA 5, HBD 2, PSA 70.56, QED 0.82
Compound (SMILES): C[S+]([O-])c1ccccc1NCC1=NCCN1.Cl
InChIKey: CLJWUQUYJYUFLN-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Affinity to human Alpha-2C adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 237.33, ALogP 0.84, HBA 4, HBD 2, PSA 59.48, QED 0.76
Compound (SMILES): CC(C)Sc1ccccc1NCC1=NCCN1.Cl
InChIKey: QBOMVICVWJRPCM-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Affinity to human Alpha-2C adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 249.38, ALogP 2.6, HBA 4, HBD 2, PSA 36.42, QED 0.79
Compound (SMILES): CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2.Cl
InChIKey: YOORVSGDAHWVMC-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: PDSP Secondary Binding target: ADRA2C - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 44.87 nM (pChEMBL 7.349999904632568)
Descriptors: MW 343.42, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): Br.Oc1cc2c(c(Cl)c1O)CCNCC2c1ccccc1
InChIKey: RMIJGBMRNYUZRG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.76, ALogP 3.03, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): CN(C)[C@@]1(C)Cc2ccccc2[C@H](c2ccccc2)C1.Cl
InChIKey: AMPNBSZIVADIQM-HLRBRJAUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain (minus cerebellum) homogenates, using [3H]ditolylguanidine (DTG) as radioligand.
Measurement: IC50 = 1883 nM (pChEMBL 5.71999979019165)
Descriptors: MW 265.4, ALogP 4.09, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.Cl
InChIKey: HEYVINCGKDONRU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of the Norepinephrine transporter (NET, SLC6A2) as assessed by GPCR-mediated changes in cell morphology using the impedance-based transporter activity through receptor activation (TRACT) assay in HEK-293 JumpIN-SLC6A2 cells (PubChem AID: 1745860)
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 239.75, ALogP 3.3, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CC12CC3CC(C)(C1)CC(N)(C3)C2.Cl
InChIKey: LDDHMLJTFXJGPI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 179.31, ALogP 2.69, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(OC)cc21.Cl
InChIKey: YSBSWMCGYNESAQ-OZIFAFRSSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Reuptake inhibitory activity against NE transporter
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 322.24, ALogP 4.8, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.Cl
InChIKey: UDKVBVICMUEIKS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): CC(=N)NCc1cccc(CN)c1.Cl.Cl
InChIKey: WDJHSQZCZGPGAA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 177.25, ALogP 1.23, HBA 2, HBD 3, PSA 61.9, QED 0.48
Compound (SMILES): CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1.Cl
InChIKey: LKPINBXAWIMZCG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.43, ALogP 3.7, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): Br.Cc1ccc2c(c1O)C[C@@H](C1CCCCC1)O[C@H]2CN
InChIKey: UEOPEKUWGLOWLD-MOGJOVFKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Compound was tested in vitro for binding affinity for beta receptor
Measurement: Ki = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 275.39, ALogP 3.22, HBA 3, HBD 2, PSA 55.48, QED 0.87
Compound (SMILES): Cl.NC[C@@H]1O[C@H](c2ccccc2)Cc2c1ccc(Br)c2O
InChIKey: XAJYZZVCTFHTRT-YYLIZZNMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Compound was tested in vitro for binding affinity for beta receptor
Measurement: Ki = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 334.21, ALogP 3.47, HBA 3, HBD 2, PSA 55.48, QED 0.88
Compound (SMILES): Cl.Cl.Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: MIBSKSYCRFWIRU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 450.57, ALogP 5.32, HBA 3, HBD 0, PSA 15.71, QED 0.42
Compound (SMILES): Cl.Oc1cc2c(cc1O)C(c1ccccc1)CNCC2
InChIKey: YEWHJCLOUYPAOH-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 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 255.32, ALogP 2.38, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): Cl.Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: VAHMWGICKYTGSY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin)
Measurement: Ki = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 450.57, ALogP 5.32, HBA 3, HBD 0, PSA 15.71, QED 0.42
Compound (SMILES): Cl.Cl.Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: RXKMOPXNWTYEHI-RDRKJGRWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 404.5, ALogP 5.39, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): Br.C=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2ccccc2)C1
InChIKey: WLXGFAVTAAQOFH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.83, ALogP 3.93, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): Cl.O=C(O)C1=CCCN(CCON=C(c2ccccc2)c2ccccc2)C1
InChIKey: YZYRTEYMUTWJPL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 350.42, ALogP 3.17, HBA 4, HBD 1, PSA 62.13, QED 0.47
Compound (SMILES): Br.C=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2cccc(C)c2)C1
InChIKey: CFWPKYBBXBANLU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 343.85, ALogP 4.24, HBA 3, HBD 2, PSA 43.7, QED 0.65
Compound (SMILES): CCCCCC1N=C(N)CC1C.Cl
InChIKey: UACZNFHCLLGRTD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of cloned (from RNA) human Neuronal nitric oxide synthase
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 168.28, ALogP 2.33, HBA 2, HBD 1, PSA 38.38, QED 0.64
Compound (SMILES): CCCCCC1N=C(N)CC1C(F)(F)F.Cl
InChIKey: BWGVYBXEGKLGDG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of cloned (from RNA) human Neuronal nitric oxide synthase
Measurement: IC50 = 45700 nM (pChEMBL 4.340000152587891)
Descriptors: MW 222.25, ALogP 2.87, HBA 2, HBD 1, PSA 38.38, QED 0.73
Compound (SMILES): CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3cnc(CNC4CC4)cn3)[C@H]21.Cl
InChIKey: HWPSYMARTMTZTA-UNLWNTODSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was evaluated for its inhibitory activity against human neutrophil elastase (HNE) using whole blood assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 421.52, ALogP 0.39, HBA 7, HBD 1, PSA 112.57, QED 0.71
Compound (SMILES): CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)C3CN(CC(C)(C)C)C3)[C@H]21.Cl
InChIKey: HCEUESUXJOAMBT-GBEOHXTHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was evaluated for its inhibitory activity against human neutrophil elastase (HNE) using whole blood assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 399.56, ALogP 1.01, HBA 5, HBD 0, PSA 78, QED 0.7
Compound (SMILES): CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3coc(CN4CCCC4)n3)[C@H]21.Cl
InChIKey: JBNLFTKHQUYTHL-UANXYBPYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was evaluated for its inhibitory activity against human neutrophil elastase (HNE) using whole blood assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 424.52, ALogP 0.93, HBA 7, HBD 0, PSA 104.03, QED 0.69
Compound (SMILES): Cl.OC1(c2ccc3c(c2)OCO3)c2ccccc2C2=NCCCN21
InChIKey: YEPHLOVPJHBBRN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Ability to block the uptake of 5-HT at the Dopamine transporter of HEK cells expressing cDNA for the human transporter (hDAT)
Measurement: IC50 = 2.21 nM (pChEMBL 8.65999984741211)
Descriptors: MW 308.34, ALogP 2.07, HBA 5, HBD 1, PSA 54.29, QED 0.88
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCCCCCCO)C1.Cl
InChIKey: VUTKBVZTSXWIQM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Compound was tested for binding inhibition of [3H](R)-QNB to Muscarinic acetylcholine receptor M5 expressed in A9 L cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 381.59, ALogP 4.53, HBA 6, HBD 1, PSA 58.48, QED 0.48
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cccc3ccccc23)c1.Cl
InChIKey: CKAKVKWRMCAYJD-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 303.41, ALogP 4.89, HBA 1, HBD 2, PSA 39.12, QED 0.53
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3)c2cc1OC.Cl
InChIKey: JRDRXNJUOHNEAQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Antagonism towards Colony stimulating factor 1 receptor (CSF-1R)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.31, ALogP 3.39, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1.Cl
InChIKey: RMXZRJYGJMSDQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Compound was tested for its binding affinity against cloned human 5-hydroxytryptamine 2B receptor in HEK 293 cells using [3H]5-HT
Measurement: Ki < 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 452, ALogP 4.08, HBA 6, HBD 2, PSA 70.67, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccccc1NCC1=NCCN1.Cl
InChIKey: RIZMQYKRNDNKEZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist potency at Alpha-1 adrenergic receptor assayed in rat-1 fibroblasts expressing human Alpha-1A
Measurement: EC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 253.33, ALogP 0.5, HBA 5, HBD 2, PSA 70.56, QED 0.82
Compound (SMILES): COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.Cl
InChIKey: HDRXZJPWHTXQRI-BHDTVMLSSA-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 414.53, ALogP 3.37, HBA 6, HBD 0, PSA 59.08, QED 0.68
Compound (SMILES): C[S+]([O-])c1ccccc1NCC1=NCCN1.Cl
InChIKey: CLJWUQUYJYUFLN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist potency at Alpha-1 adrenergic receptor assayed in rat-1 fibroblasts expressing human Alpha-1A
Measurement: EC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 237.33, ALogP 0.84, HBA 4, HBD 2, PSA 59.48, QED 0.76
Compound (SMILES): CC(C)Sc1ccccc1NCC1=NCCN1.Cl
InChIKey: QBOMVICVWJRPCM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist potency at Alpha-1 adrenergic receptor assayed in rat-1 fibroblasts expressing human Alpha-1 adrenergic receptor
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 249.38, ALogP 2.6, HBA 4, HBD 2, PSA 36.42, QED 0.79
Compound (SMILES): CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2.Cl
InChIKey: YOORVSGDAHWVMC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: PDSP Secondary Binding target: CHRM1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 9.74 nM (pChEMBL 8.010000228881836)
Descriptors: MW 343.42, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): Br.Oc1cc2c(c(Cl)c1O)CCNCC2c1ccccc1
InChIKey: RMIJGBMRNYUZRG-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 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 289.76, ALogP 3.03, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): Br.CN(C)C1Cc2cc(O)c(O)cc2C(c2ccccc2)C1
InChIKey: CNBZKRKDUXECSR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1 from rat striatal homogenates, using [3H]SCH-23390 as radioligand.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 283.37, ALogP 3.11, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CC12CC3CC(C)(C1)CC(N)(C3)C2.Cl
InChIKey: LDDHMLJTFXJGPI-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at GluN1a/GluN2A (unknown origin) expressed in Xenopus laevis oocytes at -60 mV holding potential by voltage clamp method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 179.31, ALogP 2.69, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.Cl
InChIKey: UDKVBVICMUEIKS-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): Br.Cc1ccc2c(c1O)C[C@@H](C1CCCCC1)O[C@H]2CN
InChIKey: UEOPEKUWGLOWLD-MOGJOVFKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro binding affinity for dopamine uptake site
Measurement: Ki = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 275.39, ALogP 3.22, HBA 3, HBD 2, PSA 55.48, QED 0.87
Compound (SMILES): Cl.NC[C@@H]1O[C@H](c2ccccc2)Cc2c1ccc(Br)c2O
InChIKey: XAJYZZVCTFHTRT-YYLIZZNMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro binding affinity for dopamine uptake site
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.21, ALogP 3.47, HBA 3, HBD 2, PSA 55.48, QED 0.88
Compound (SMILES): Cl.Cl.Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: MIBSKSYCRFWIRU-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 450.57, ALogP 5.32, HBA 3, HBD 0, PSA 15.71, QED 0.42
Compound (SMILES): Cl.Oc1cc2c(cc1O)C(c1ccccc1)CNCC2
InChIKey: YEWHJCLOUYPAOH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 15210 nM (pChEMBL 4.820000171661377)
Descriptors: MW 255.32, ALogP 2.38, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): Cl.Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: VAHMWGICKYTGSY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 450.57, ALogP 5.32, HBA 3, HBD 0, PSA 15.71, QED 0.42
Compound (SMILES): Cl.Cl.Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: RXKMOPXNWTYEHI-RDRKJGRWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.5, ALogP 5.39, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): Br.C=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2ccccc2)C1
InChIKey: WLXGFAVTAAQOFH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.83, ALogP 3.93, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): Cl.O=C(O)C1=CCCN(CCON=C(c2ccccc2)c2ccccc2)C1
InChIKey: YZYRTEYMUTWJPL-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 350.42, ALogP 3.17, HBA 4, HBD 1, PSA 62.13, QED 0.47
Compound (SMILES): Br.C=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2cccc(C)c2)C1
InChIKey: CFWPKYBBXBANLU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.85, ALogP 4.24, HBA 3, HBD 2, PSA 43.7, QED 0.65
Compound (SMILES): CCCCCC1N=C(N)CC1C.Cl
InChIKey: UACZNFHCLLGRTD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cloned (from RNA) human inducible nitric oxide synthase (hiNOS)
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 168.28, ALogP 2.33, HBA 2, HBD 1, PSA 38.38, QED 0.64
Compound (SMILES): CCCCCC1N=C(N)CC1C(F)(F)F.Cl
InChIKey: BWGVYBXEGKLGDG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cloned (from RNA) human inducible nitric oxide synthase (hiNOS)
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 222.25, ALogP 2.87, HBA 2, HBD 1, PSA 38.38, QED 0.73
Compound (SMILES): CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3cnc(CNC4CC4)cn3)[C@H]21.Cl
InChIKey: HWPSYMARTMTZTA-UNLWNTODSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was evaluated for its inhibitory activity against dog neutrophil elastase using whole blood assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 421.52, ALogP 0.39, HBA 7, HBD 1, PSA 112.57, QED 0.71
Compound (SMILES): CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)C3CN(CC(C)(C)C)C3)[C@H]21.Cl
InChIKey: HCEUESUXJOAMBT-GBEOHXTHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was evaluated for its inhibitory activity against dog neutrophil elastase using whole blood assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 399.56, ALogP 1.01, HBA 5, HBD 0, PSA 78, QED 0.7
Compound (SMILES): CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3coc(CN4CCCC4)n3)[C@H]21.Cl
InChIKey: JBNLFTKHQUYTHL-UANXYBPYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was evaluated for its inhibitory activity against dog neutrophil elastase using whole blood assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 424.52, ALogP 0.93, HBA 7, HBD 0, PSA 104.03, QED 0.69
Compound (SMILES): Cl.OC1(c2ccc3c(c2)OCO3)c2ccccc2C2=NCCCN21
InChIKey: YEPHLOVPJHBBRN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5-HT uptake in HEK cells expressing human serotonin transporter (hSERT)
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 308.34, ALogP 2.07, HBA 5, HBD 1, PSA 54.29, QED 0.88
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cccc3ccccc23)c1.Cl
InChIKey: CKAKVKWRMCAYJD-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 303.41, ALogP 4.89, HBA 1, HBD 2, PSA 39.12, QED 0.53
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1.Cl
InChIKey: RMXZRJYGJMSDQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Compound was tested for its binding affinity against human cloned 5-hydroxytryptamine 2C receptor in HEK 293 cells using [3H]mesulergine
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 452, ALogP 4.08, HBA 6, HBD 2, PSA 70.67, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccccc1NCC1=NCCN1.Cl
InChIKey: RIZMQYKRNDNKEZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist potency at Alpha-1B adrenergic receptor expressed in rat-1 fibroblasts
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 253.33, ALogP 0.5, HBA 5, HBD 2, PSA 70.56, QED 0.82
Compound (SMILES): COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.Cl
InChIKey: HDRXZJPWHTXQRI-BHDTVMLSSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 414.53, ALogP 3.37, HBA 6, HBD 0, PSA 59.08, QED 0.68
Compound (SMILES): C[S+]([O-])c1ccccc1NCC1=NCCN1.Cl
InChIKey: CLJWUQUYJYUFLN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist potency at Alpha-1B adrenergic receptor expressed in rat-1 fibroblasts
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 237.33, ALogP 0.84, HBA 4, HBD 2, PSA 59.48, QED 0.76
Compound (SMILES): CC(C)Sc1ccccc1NCC1=NCCN1.Cl
InChIKey: QBOMVICVWJRPCM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist potency at Alpha-1B adrenergic receptor expressed in rat-1 fibroblasts
Measurement: EC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 249.38, ALogP 2.6, HBA 4, HBD 2, PSA 36.42, QED 0.79
Compound (SMILES): CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2.Cl
InChIKey: YOORVSGDAHWVMC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: PDSP Secondary Binding target: CHRM3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 5.82 nM (pChEMBL 8.229999542236328)
Descriptors: MW 343.42, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): Br.Oc1cc2c(c(Cl)c1O)CCNCC2c1ccccc1
InChIKey: RMIJGBMRNYUZRG-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50  41020 nM (pChEMBL 4.38700008392334)
Descriptors: MW 289.76, ALogP 3.03, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.Cl
InChIKey: UDKVBVICMUEIKS-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): Cl.Cl.Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: MIBSKSYCRFWIRU-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 = 16944.1 nM (pChEMBL 4.769999980926514)
Descriptors: MW 450.57, ALogP 5.32, HBA 3, HBD 0, PSA 15.71, QED 0.42
Compound (SMILES): Cl.Oc1cc2c(cc1O)C(c1ccccc1)CNCC2
InChIKey: YEWHJCLOUYPAOH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: The compound was evaluated for the dissociation constant for inhibiting the binding of [3H]-SCH- 23390 at Dopamine receptor D1
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 255.32, ALogP 2.38, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): Cl.Cl.Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: RXKMOPXNWTYEHI-RDRKJGRWSA-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 = 53581.8 nM (pChEMBL 4.269999980926514)
Descriptors: MW 404.5, ALogP 5.39, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): Br.C=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2ccccc2)C1
InChIKey: WLXGFAVTAAQOFH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.83, ALogP 3.93, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): Cl.O=C(O)C1=CCCN(CCON=C(c2ccccc2)c2ccccc2)C1
InChIKey: YZYRTEYMUTWJPL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.42, ALogP 3.17, HBA 4, HBD 1, PSA 62.13, QED 0.47
Compound (SMILES): Br.C=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2cccc(C)c2)C1
InChIKey: CFWPKYBBXBANLU-UHFFFAOYSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 343.85, ALogP 4.24, HBA 3, HBD 2, PSA 43.7, QED 0.65
Compound (SMILES): CCCCCC1N=C(N)CC1C.Cl
InChIKey: UACZNFHCLLGRTD-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of cloned (from RNA) human endothelial constitutive Endothelial nitric oxide synthase (heNOS)
Measurement: IC50 = 47500 nM (pChEMBL 4.320000171661377)
Descriptors: MW 168.28, ALogP 2.33, HBA 2, HBD 1, PSA 38.38, QED 0.64
Compound (SMILES): CCCCCC1N=C(N)CC1C(F)(F)F.Cl
InChIKey: BWGVYBXEGKLGDG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of cloned (from RNA) human Neuronal nitric oxide synthase
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 222.25, ALogP 2.87, HBA 2, HBD 1, PSA 38.38, QED 0.73
Compound (SMILES): Cl.OC1(c2ccc3c(c2)OCO3)c2ccccc2C2=NCCCN21
InChIKey: YEPHLOVPJHBBRN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NE uptake in HEK cells expressing human noradrenaline transporter (hNET)
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 308.34, ALogP 2.07, HBA 5, HBD 1, PSA 54.29, QED 0.88
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cccc3ccccc23)c1.Cl
InChIKey: CKAKVKWRMCAYJD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 303.41, ALogP 4.89, HBA 1, HBD 2, PSA 39.12, QED 0.53
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1.Cl
InChIKey: RMXZRJYGJMSDQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Compound was tested for its binding affinity against 5-hydroxytryptamine 4 receptor
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 452, ALogP 4.08, HBA 6, HBD 2, PSA 70.67, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccccc1NCC1=NCCN1.Cl
InChIKey: RIZMQYKRNDNKEZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist potency at Alpha-1D adrenergic receptor assayed in rat-1 fibroblasts expressing human alpha1d
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 253.33, ALogP 0.5, HBA 5, HBD 2, PSA 70.56, QED 0.82
Compound (SMILES): COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.Cl
InChIKey: HDRXZJPWHTXQRI-BHDTVMLSSA-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 414.53, ALogP 3.37, HBA 6, HBD 0, PSA 59.08, QED 0.68
Compound (SMILES): C[S+]([O-])c1ccccc1NCC1=NCCN1.Cl
InChIKey: CLJWUQUYJYUFLN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist potency at Alpha-1D adrenergic receptor assayed in rat-1 fibroblasts expressing human alpha1d
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 237.33, ALogP 0.84, HBA 4, HBD 2, PSA 59.48, QED 0.76
Compound (SMILES): CC(C)Sc1ccccc1NCC1=NCCN1.Cl
InChIKey: QBOMVICVWJRPCM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist potency at Alpha-1D adrenergic receptor assayed in rat-1 fibroblasts expressing human Alpha-1D adrenergic receptor
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 249.38, ALogP 2.6, HBA 4, HBD 2, PSA 36.42, QED 0.79
Compound (SMILES): CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2.Cl
InChIKey: YOORVSGDAHWVMC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: PDSP Secondary Binding target: DRD2 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 767.36 nM (pChEMBL 6.119999885559082)
Descriptors: MW 343.42, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): Br.Oc1cc2c(c(Cl)c1O)CCNCC2c1ccccc1
InChIKey: RMIJGBMRNYUZRG-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.76, ALogP 3.03, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.Cl
InChIKey: UDKVBVICMUEIKS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): Cl.Cl.Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: MIBSKSYCRFWIRU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 450.57, ALogP 5.32, HBA 3, HBD 0, PSA 15.71, QED 0.42