lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.Clc1ccc(C2CC(N3CCCCC3)c3ccccc32)cc1Cl
InChIKey: OUECGJRXTBWOQI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 346.3, ALogP 6.06, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: QICQDZXGZOVTEF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 292.21, ALogP 4.79, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CNC1CC(c2cccc(Cl)c2)c2ccccc21.Cl
InChIKey: OEMHKMRPAWLAHX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 257.76, ALogP 4.14, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccc(F)cc21.Cl
InChIKey: VDFJLEHMPGWECD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 310.2, ALogP 4.93, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CN(C)C1CC(c2ccc(Cl)c(Cl)c2)c2ccc(F)cc21.Cl
InChIKey: XYTWFRSYUKHPOL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 324.23, ALogP 5.27, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCNC1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: LKMYNZNMMGBUIR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CNC1CC(c2ccc(Br)cc2)c2ccccc21.Cl
InChIKey: ZGCDBBPLYVELNO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 302.22, ALogP 4.25, HBA 1, HBD 1, PSA 12.03, QED 0.87
Compound (SMILES): CNC1CC(c2ccc(F)cc2)c2ccccc21.Cl
InChIKey: CSAKUHPHIGANOR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 241.31, ALogP 3.62, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN(C)C1CC(c2ccc(F)cc2)c2ccc(C(F)(F)F)cc21.Cl
InChIKey: XLZKLVNMMRJDGB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 323.33, ALogP 4.98, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CN(C)C1CC(c2cccc(Cl)c2)c2ccccc21.Cl
InChIKey: OVJNHNBVBSWVJG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 271.79, ALogP 4.48, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): Cl.N#Cc1ccc2c(c1)CN(CCCCNC(=O)/C=C/c1c[nH]c3ccccc13)CC2
InChIKey: DEJKGAVQDALKDV-RRABGKBLSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding activity against human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 398.51, ALogP 4.01, HBA 3, HBD 2, PSA 71.92, QED 0.47
Compound (SMILES): CCCCCCSc1nccnc1O[C@H]1CN2CCC1C2.Cl
InChIKey: QAXRREHLPKHWBI-IJDFPQMLSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human muscarinic M3 receptor
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 307.46, ALogP 3.23, HBA 5, HBD 0, PSA 38.25, QED 0.54
Compound (SMILES): Cl.O=C(/C=C/c1c[nH]c2ccccc12)NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIKey: RFNDJIOAJUUESQ-VRTOBVRTSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding activity against human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 521.56, ALogP 4.36, HBA 5, HBD 2, PSA 91.5, QED 0.19
Compound (SMILES): CCSC(=N)Nc1ccc(C(F)(F)F)cc1.Cl
InChIKey: UVJQIYZYQQKIAC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 248.27, ALogP 3.81, HBA 2, HBD 2, PSA 35.88, QED 0.62
Compound (SMILES): CNCCCN1c2ccccc2CCc2ccccc21.Cl
InChIKey: XAEWZDYWZHIUCT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 266.39, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): CC(C(=O)N(C)[C@H]1CCCC[C@@H]1N1CCCC1)c1cccc2sccc12.Cl
InChIKey: SUQKMUDGKJNIFL-XBEDPOHGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Opioid receptor kappa affinity, determined with [3H]etorphine in the presence of excess unlabeled [D-Ala2-MePhe4-Glyol5]-enkephalin
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 370.56, ALogP 4.87, HBA 3, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): Cl.Clc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: GFFJYISJZJIKAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-HT1A receptor in rat hippocampus by [3H]8-OH-DPAT displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 326.83, ALogP 3.54, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1.Cl
InChIKey: CHDPSNLJFOQTRK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 307.43, ALogP 2.39, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): Cl.NNc1nncc2ccccc12
InChIKey: ZUXNZUWOTSUBMN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 160.18, ALogP 0.92, HBA 4, HBD 2, PSA 63.83, QED 0.48
Compound (SMILES): CCCN(CCC)CCCc1ccc(OC)c(OCCc2ccccc2)c1.Cl
InChIKey: UTZVDTKZPWGOPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against radioligand [3H]hydroxy-2-(di-n-propylamino)-tetralin binding to 5-hydroxytryptamine 1A receptor in rat
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 369.55, ALogP 5.37, HBA 3, HBD 0, PSA 21.7, QED 0.47
Compound (SMILES): CCCN(CCC)CCc1cccc(OC)c1OCCc1ccccc1.Cl
InChIKey: GTEXFPHAOXXODH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against radioligand [3H]hydroxy-2-(di-n-propylamino)-tetralin binding to 5-hydroxytryptamine 1A receptor in rat
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 355.52, ALogP 4.98, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): CN1CCN2c3ccccc3Cc3ccccc3C2C1.Cl
InChIKey: YNPFMWCWRVTGKJ-UHFFFAOYSA-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 264.37, ALogP 3.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): CCCN(CCC)[C@H]1Cc2c(O)cccc2C[C@H]1C.Cl
InChIKey: GOUBEDQIDSPDQA-CACIRBSMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity tested in vitro at 5-hydroxytryptamine 1A receptor binding site in rat
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 261.41, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CC(C)OC(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(NC(=O)C(C)C)cc3)c(CN(C)Cc3ccccc3)c2c1=O.Cl
InChIKey: CJTZJGWSEMBJED-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of LHRH-stimulated arachidonic acid (AA) release from CHO cells expressing human Leutinizing releasing hormone receptor
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 657.78, ALogP 7.85, HBA 7, HBD 1, PSA 80.64, QED 0.15
Compound (SMILES): CCNc1c2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)nn1C.Cl
InChIKey: VQSAFQZSRQDIGJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity as inhibition of cAMP generation after agonist-modulation of human Adenosine A2A receptor with 100 nM NECA
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 447.46, ALogP 3.36, HBA 10, HBD 3, PSA 136.43, QED 0.36
Compound (SMILES): CCNc1c2c(nc(N)n3nc(-c4ccco4)nc23)nn1C.Cl
InChIKey: NBYGGAIQFQJQJY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity as inhibition of cAMP generation after agonist-modulation of human Adenosine A2A receptor with 100 nM NECA
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 298.31, ALogP 1.28, HBA 9, HBD 2, PSA 112.09, QED 0.59
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccccc21.Cl
InChIKey: XZZXIYZZBJDEEP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 280.42, ALogP 3.88, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1.Cl.Cl
InChIKey: NIBOMXUDFLRHRV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 385.51, ALogP 2.53, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): Br.Br.CNc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(NC)n1
InChIKey: HGHHFIABFLTLCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding constant towards serotonin receptor subtype 5-hydroxytryptamine 7 receptor expressed in CHO cells using [3H]LSD as radioligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 308.37, ALogP 0.94, HBA 7, HBD 4, PSA 122.03, QED 0.61
Compound (SMILES): CCCC1CCCCC(N)=N1.Cl
InChIKey: LNAFEIMDSUXGKI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against L-arginine binding to Inducible nitric oxide synthase
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 154.26, ALogP 2.09, HBA 2, HBD 1, PSA 38.38, QED 0.65
Compound (SMILES): CCCN[C@@H]1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1.Cl
InChIKey: XDVTUCPWTBAABN-UTONKHPSSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1D receptor alpha by using [3H]-5-HT as radioligand
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 337.36, ALogP 2.77, HBA 4, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC.Cl.Cl
InChIKey: BRJJFBHTDVWTCJ-UHFFFAOYSA-N
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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 508.8, ALogP 4.26, HBA 4, HBD 10, PSA 167.58, QED 0.07
Compound (SMILES): Cl.O=C(c1ccncc1)c1ccc(S(=O)(=O)CC(CCCc2ccccc2)C(=O)NO)cc1
InChIKey: YHLIANIUQRLCCV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 452.53, ALogP 3.23, HBA 6, HBD 2, PSA 113.43, QED 0.28
Compound (SMILES): Cl.c1ccc(C2CN3CCSC3=N2)cc1
InChIKey: LAZPBGZRMVRFKY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CN(C(=O)Cc1cccc2sccc12)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIKey: SMTWGXNCZYEREB-STYNFMPRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for the Opioid receptor kappa 1
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 356.54, ALogP 4.31, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CCCN(CCCCn1c(=O)oc2cccnc21)C1COc2cccc(OC)c2C1.Cl
InChIKey: WLNXBKAOUFEAAV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against D2 receptor in calf caudate nucleus
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 411.5, ALogP 3.49, HBA 7, HBD 0, PSA 69.73, QED 0.5
Compound (SMILES): CNC1CC(c2ccc(Cl)cc2Cl)c2ccccc21.Cl
InChIKey: BNJPDABFHZPRHK-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 292.21, ALogP 4.79, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): Cl.NC1CC1c1ccccc1
InChIKey: ZPEFMSTTZXJOTM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 133.19, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): CNC1CC(c2ccc(F)c(F)c2)c2ccccc21.Cl
InChIKey: TZEKCMDUGMIYRX-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 259.3, ALogP 3.76, HBA 1, HBD 1, PSA 12.03, QED 0.87
Compound (SMILES): CN(C)C1CC(c2ccc(F)cc2)c2ccccc21.Cl
InChIKey: HTDUITIECWAOFD-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 255.34, ALogP 3.96, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CCN(CC)C1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: ZPWAKSBTYPRABT-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 334.29, ALogP 5.91, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: QICQDZXGZOVTEF-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 292.21, ALogP 4.79, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CNC1CC(c2cccc(Cl)c2)c2ccccc21.Cl
InChIKey: OEMHKMRPAWLAHX-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 257.76, ALogP 4.14, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccc(F)cc21.Cl
InChIKey: VDFJLEHMPGWECD-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 310.2, ALogP 4.93, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CN(C)C1CC(c2ccc(Cl)c(Cl)c2)c2ccc(F)cc21.Cl
InChIKey: XYTWFRSYUKHPOL-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 324.23, ALogP 5.27, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCNC1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: LKMYNZNMMGBUIR-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CNC1CC(c2ccc(Br)cc2)c2ccccc21.Cl
InChIKey: ZGCDBBPLYVELNO-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 302.22, ALogP 4.25, HBA 1, HBD 1, PSA 12.03, QED 0.87
Compound (SMILES): CNC1CC(c2ccc(F)cc2)c2ccccc21.Cl
InChIKey: CSAKUHPHIGANOR-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 241.31, ALogP 3.62, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN(C)C1CC(c2ccc(F)cc2)c2ccc(C(F)(F)F)cc21.Cl
InChIKey: XLZKLVNMMRJDGB-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 323.33, ALogP 4.98, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CN(C)C1CC(c2cccc(Cl)c2)c2ccccc21.Cl
InChIKey: OVJNHNBVBSWVJG-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 271.79, ALogP 4.48, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CCCCCCSc1nccnc1O[C@H]1CN2CCC1C2.Cl
InChIKey: QAXRREHLPKHWBI-IJDFPQMLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: In vitro functional agonism against M1 muscarinic receptor (PI)
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 307.46, ALogP 3.23, HBA 5, HBD 0, PSA 38.25, QED 0.54
Compound (SMILES): CCSC(=N)Nc1ccc(C(F)(F)F)cc1.Cl
InChIKey: UVJQIYZYQQKIAC-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 248.27, ALogP 3.81, HBA 2, HBD 2, PSA 35.88, QED 0.62
Compound (SMILES): CNCCCN1c2ccccc2CCc2ccccc21.Cl
InChIKey: XAEWZDYWZHIUCT-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 = 23934.1 nM (pChEMBL 4.619999885559082)
Descriptors: MW 266.39, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): CC(C(=O)N(C)[C@H]1CCCC[C@@H]1N1CCCC1)c1cccc2sccc12.Cl
InChIKey: SUQKMUDGKJNIFL-XBEDPOHGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was evaluated for the opioid receptor mu affinity determined with [3H][D-Ala2-MePhe4-Gly-ol5]-enkephalin (DAGOL) in the presence of excess unlabeled DAGOL to suppress mu binding.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 370.56, ALogP 4.87, HBA 3, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): Cl.Clc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: GFFJYISJZJIKAF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 326.83, ALogP 3.54, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1.Cl
InChIKey: CHDPSNLJFOQTRK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.43, ALogP 2.39, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): Cl.NNc1nncc2ccccc12
InChIKey: ZUXNZUWOTSUBMN-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 = 47754.8 nM (pChEMBL 4.320000171661377)
Descriptors: MW 160.18, ALogP 0.92, HBA 4, HBD 2, PSA 63.83, QED 0.48
Compound (SMILES): CN1CCN2c3ccccc3Cc3ccccc3C2C1.Cl
InChIKey: YNPFMWCWRVTGKJ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 264.37, ALogP 3.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): CCNc1c2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)nn1C.Cl
InChIKey: VQSAFQZSRQDIGJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity as inhibition of cAMP generation after agonist-modulation of Adenosine A3 receptor with 100 nM CI-IB-MECA
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 447.46, ALogP 3.36, HBA 10, HBD 3, PSA 136.43, QED 0.36
Compound (SMILES): CCNc1c2c(nc(N)n3nc(-c4ccco4)nc23)nn1C.Cl
InChIKey: NBYGGAIQFQJQJY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity as inhibition of cAMP generation after agonist-modulation of Adenosine A3 receptor with 100 nM CI-IB-MECA
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 298.31, ALogP 1.28, HBA 9, HBD 2, PSA 112.09, QED 0.59
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccccc21.Cl
InChIKey: XZZXIYZZBJDEEP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 280.42, ALogP 3.88, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1.Cl.Cl
InChIKey: NIBOMXUDFLRHRV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to adrenergic Alpha-1B receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 385.51, ALogP 2.53, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC.Cl.Cl
InChIKey: BRJJFBHTDVWTCJ-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 508.8, ALogP 4.26, HBA 4, HBD 10, PSA 167.58, QED 0.07
Compound (SMILES): Cl.c1ccc(C2CN3CCSC3=N2)cc1
InChIKey: LAZPBGZRMVRFKY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CN(C(=O)Cc1cccc2sccc12)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIKey: SMTWGXNCZYEREB-STYNFMPRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity for the Opioid receptor mu 1
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 356.54, ALogP 4.31, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CCCN(CCCCn1c(=O)oc2cccnc21)C1COc2cccc(OC)c2C1.Cl
InChIKey: WLNXBKAOUFEAAV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding affinity against alpha-1 adrenergic receptor in calf frontal cortex
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 411.5, ALogP 3.49, HBA 7, HBD 0, PSA 69.73, QED 0.5
Compound (SMILES): CNC1CC(c2ccc(Cl)cc2Cl)c2ccccc21.Cl
InChIKey: BNJPDABFHZPRHK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 292.21, ALogP 4.79, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): Cl.NC1CC1c1ccccc1
InChIKey: ZPEFMSTTZXJOTM-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 133.19, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): CNC1CC(c2ccc(F)c(F)c2)c2ccccc21.Cl
InChIKey: TZEKCMDUGMIYRX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 259.3, ALogP 3.76, HBA 1, HBD 1, PSA 12.03, QED 0.87
Compound (SMILES): CN(C)C1CC(c2ccc(F)cc2)c2ccccc21.Cl
InChIKey: HTDUITIECWAOFD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 255.34, ALogP 3.96, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CCN(CC)C1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: ZPWAKSBTYPRABT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 334.29, ALogP 5.91, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: QICQDZXGZOVTEF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 292.21, ALogP 4.79, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CNC1CC(c2cccc(Cl)c2)c2ccccc21.Cl
InChIKey: OEMHKMRPAWLAHX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 257.76, ALogP 4.14, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccc(F)cc21.Cl
InChIKey: VDFJLEHMPGWECD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 310.2, ALogP 4.93, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CN(C)C1CC(c2ccc(Cl)c(Cl)c2)c2ccc(F)cc21.Cl
InChIKey: XYTWFRSYUKHPOL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 324.23, ALogP 5.27, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCNC1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: LKMYNZNMMGBUIR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CNC1CC(c2ccc(Br)cc2)c2ccccc21.Cl
InChIKey: ZGCDBBPLYVELNO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 302.22, ALogP 4.25, HBA 1, HBD 1, PSA 12.03, QED 0.87
Compound (SMILES): CNC1CC(c2ccc(F)cc2)c2ccccc21.Cl
InChIKey: CSAKUHPHIGANOR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 241.31, ALogP 3.62, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN(C)C1CC(c2ccc(F)cc2)c2ccc(C(F)(F)F)cc21.Cl
InChIKey: XLZKLVNMMRJDGB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 323.33, ALogP 4.98, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CN(C)C1CC(c2cccc(Cl)c2)c2ccccc21.Cl
InChIKey: OVJNHNBVBSWVJG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 271.79, ALogP 4.48, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CCCCCCSc1nccnc1O[C@H]1CN2CCC1C2.Cl
InChIKey: QAXRREHLPKHWBI-IJDFPQMLSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro functional agonism against M2 muscarinic receptor (cAMP)
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 307.46, ALogP 3.23, HBA 5, HBD 0, PSA 38.25, QED 0.54
Compound (SMILES): CCSC(=N)Nc1ccc(C(F)(F)F)cc1.Cl
InChIKey: UVJQIYZYQQKIAC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 248.27, ALogP 3.81, HBA 2, HBD 2, PSA 35.88, QED 0.62
Compound (SMILES): CNCCCN1c2ccccc2CCc2ccccc21.Cl
InChIKey: XAEWZDYWZHIUCT-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 266.39, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): Cl.Clc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: GFFJYISJZJIKAF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 326.83, ALogP 3.54, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1.Cl
InChIKey: CHDPSNLJFOQTRK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 307.43, ALogP 2.39, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): Cl.NNc1nncc2ccccc12
InChIKey: ZUXNZUWOTSUBMN-UHFFFAOYSA-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 = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 160.18, ALogP 0.92, HBA 4, HBD 2, PSA 63.83, QED 0.48
Compound (SMILES): CN1CCN2c3ccccc3Cc3ccccc3C2C1.Cl
InChIKey: YNPFMWCWRVTGKJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 264.37, ALogP 3.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccccc21.Cl
InChIKey: XZZXIYZZBJDEEP-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 = 75686.3 nM (pChEMBL 4.119999885559082)
Descriptors: MW 280.42, ALogP 3.88, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1.Cl.Cl
InChIKey: NIBOMXUDFLRHRV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to adrenergic Alpha-1D receptor
Measurement: Ki = 1.047 nM (pChEMBL 8.979999542236328)
Descriptors: MW 385.51, ALogP 2.53, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC.Cl.Cl
InChIKey: BRJJFBHTDVWTCJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 508.8, ALogP 4.26, HBA 4, HBD 10, PSA 167.58, QED 0.07
Compound (SMILES): CN(C(=O)Cc1cccc2sccc12)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIKey: SMTWGXNCZYEREB-STYNFMPRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards opioid receptor kappa was determined
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 356.54, ALogP 4.31, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CCCN(CCCCn1c(=O)oc2cccnc21)C1COc2cccc(OC)c2C1.Cl
InChIKey: WLNXBKAOUFEAAV-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity against alpha-2 adrenergic receptor in calf frontal cortex
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 411.5, ALogP 3.49, HBA 7, HBD 0, PSA 69.73, QED 0.5
Compound (SMILES): Cl.NC1CC1c1ccccc1
InChIKey: ZPEFMSTTZXJOTM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His-tagged SARS-CoV-2 3CLpro by microplate reader assay
Measurement: IC50 = 8640 nM (pChEMBL 5.059999942779541)
Descriptors: MW 133.19, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): CCCCCCSc1nccnc1O[C@H]1CN2CCC1C2.Cl
InChIKey: QAXRREHLPKHWBI-IJDFPQMLSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro functional agonism against M3 muscarinic receptor (PI)
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 307.46, ALogP 3.23, HBA 5, HBD 0, PSA 38.25, QED 0.54
Compound (SMILES): CCSC(=N)Nc1ccc(C(F)(F)F)cc1.Cl
InChIKey: UVJQIYZYQQKIAC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 248.27, ALogP 3.81, HBA 2, HBD 2, PSA 35.88, QED 0.62
Compound (SMILES): CNCCCN1c2ccccc2CCc2ccccc21.Cl
InChIKey: XAEWZDYWZHIUCT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 266.39, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): Cl.Clc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: GFFJYISJZJIKAF-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 326.83, ALogP 3.54, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1.Cl
InChIKey: CHDPSNLJFOQTRK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 307.43, ALogP 2.39, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): Cl.NNc1nncc2ccccc12
InChIKey: ZUXNZUWOTSUBMN-UHFFFAOYSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 160.18, ALogP 0.92, HBA 4, HBD 2, PSA 63.83, QED 0.48
Compound (SMILES): CN1CCN2c3ccccc3Cc3ccccc3C2C1.Cl
InChIKey: YNPFMWCWRVTGKJ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: In vitro antihistamine activity by activation of 4-methylhistamine mediated by Histamine H2 receptor
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 264.37, ALogP 3.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccccc21.Cl
InChIKey: XZZXIYZZBJDEEP-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Norepinephrine transporter activity was determined by the ability of compound to inhibit the neurotransmitter norepinephrine-NE reuptake system using [3H]norepinephrine as radioligand
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 280.42, ALogP 3.88, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1.Cl.Cl
InChIKey: NIBOMXUDFLRHRV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Affinity constant towards human recombinant Alpha-1A adrenergic receptor using [3H]prazosin (from CHO cells) as radioligand by radioligand binding assay
Measurement: Ki = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 385.51, ALogP 2.53, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC.Cl.Cl
InChIKey: BRJJFBHTDVWTCJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 508.8, ALogP 4.26, HBA 4, HBD 10, PSA 167.58, QED 0.07
Compound (SMILES): CN(C(=O)Cc1cccc2sccc12)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIKey: SMTWGXNCZYEREB-STYNFMPRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards opioid receptor mu was determined
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 356.54, ALogP 4.31, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): Cl.NC1CC1c1ccccc1
InChIKey: ZPEFMSTTZXJOTM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Compound was evaluated for inhibition of Microbial tyramine oxidase; irreversible
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 133.19, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): CCSC(=N)Nc1ccc(C(F)(F)F)cc1.Cl
InChIKey: UVJQIYZYQQKIAC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 248.27, ALogP 3.81, HBA 2, HBD 2, PSA 35.88, QED 0.62
Compound (SMILES): CNCCCN1c2ccccc2CCc2ccccc21.Cl
InChIKey: XAEWZDYWZHIUCT-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.39, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): Cl.Clc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: GFFJYISJZJIKAF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 326.83, ALogP 3.54, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1.Cl
InChIKey: CHDPSNLJFOQTRK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: PDSP Secondary Binding target: ADRB1 - 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 = 20.57 nM (pChEMBL 7.690000057220459)
Descriptors: MW 307.43, ALogP 2.39, HBA 4, HBD 2, PSA 50.72, QED 0.62