lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2s1)C(F)(F)F
InChIKey: ORHHWJMIJCSUTC-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 427.46, ALogP 5.65, HBA 4, HBD 1, PSA 42.35, QED 0.52
Compound (SMILES): CCOc1ccccc1OCCNCCOc1ccccc1OCc1ccccc1
InChIKey: IZMYNAZDOKXFDK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human adrenergic Alpha-1D expressed in CHO cells
Measurement: Ki = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 407.51, ALogP 4.71, HBA 5, HBD 1, PSA 48.95, QED 0.42
Compound (SMILES): COc1ccccc1OCCNCCOc1ccccc1OCc1ccccc1
InChIKey: PAEDPQXLBJMTGG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human adrenergic Alpha-1D expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 393.48, ALogP 4.32, HBA 5, HBD 1, PSA 48.95, QED 0.46
Compound (SMILES): COc1cc(C2C=C(c3cccs3)Nc3ncnn32)cc(OC)c1OC
InChIKey: FUTFJVOKJBAOBP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.43, ALogP 3.42, HBA 8, HBD 1, PSA 70.43, QED 0.74
Compound (SMILES): CC1CCC(=NNc2nc(-c3ccc(F)cc3)cs2)CC1
InChIKey: NALBVOJODAQHJY-RGEXLXHISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 303.41, ALogP 4.93, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): CC1CCC(=NNc2nc(-c3ccc(Cl)cc3Cl)cs2)CC1
InChIKey: QDVKHDBSNKGHDG-NDENLUEZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 9446 nM (pChEMBL 5.03000020980835)
Descriptors: MW 354.31, ALogP 6.09, HBA 4, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): Nc1nc(N)c2nc(CNCCc3ccc(S(=O)(=O)O)cc3)cnc2n1
InChIKey: GNFPWULEJCVJOZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 375.41, ALogP 0.16, HBA 9, HBD 4, PSA 170, QED 0.34
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NCCc4ccc(S(N)(=O)=O)cc4)cc3)cnc2n1
InChIKey: KBKPMXIFQOBRNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 493.55, ALogP 0.82, HBA 10, HBD 5, PSA 204.89, QED 0.23
Compound (SMILES): C[C@H]1CN(CCC(=O)NCC2CCCCC2)[C@@H]2Cc3ccc(O)cc3[C@]1(C)C2
InChIKey: NJTSQQWAQBAVLU-WPSZSDGUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from Sprague-Dawley rat kappa opioid receptor in guinea pig cerebella by liquid scintillation counting
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 384.56, ALogP 4, HBA 3, HBD 2, PSA 52.57, QED 0.81
Compound (SMILES): C[C@H]1CN(CCC(=O)NC(C)(C)C)[C@@H]2Cc3ccc(O)cc3[C@]1(C)C2
InChIKey: USXILZHZDBLWAI-CMPZQBNXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from Sprague-Dawley rat kappa opioid receptor in guinea pig cerebella by liquid scintillation counting
Measurement: Ki = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 344.5, ALogP 3.22, HBA 3, HBD 2, PSA 52.57, QED 0.89
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccccc3)cc2)CC1)C1CCc2c(O)cccc2C1
InChIKey: KLFRUTOTKKRLHR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 469.67, ALogP 5.45, HBA 4, HBD 1, PSA 29.95, QED 0.48
Compound (SMILES): CS[C@@H]1O[C@H](COCc2ccc(Cl)cc2)[C@@H](O)[C@@H](OCc2ccc3ccccc3c2)[C@H]1NC(=O)CCN
InChIKey: YESYBWIRYWKZCG-MGDFUXISSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]iodotyrosyl from human SST5 receptor expressed in CHO cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 545.1, ALogP 3.88, HBA 7, HBD 3, PSA 103.04, QED 0.34
Compound (SMILES): NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: CRCDRPXNSXPMAX-BELIEFIBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 535.65, ALogP 0.85, HBA 6, HBD 4, PSA 159.06, QED 0.35
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc2ncccc21)C(F)(F)F
InChIKey: QFWHAFOCMOQSHC-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 410.41, ALogP 4.85, HBA 4, HBD 1, PSA 47.28, QED 0.59
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc2ccncc21)C(F)(F)F
InChIKey: JVNZWCHMCPIYAT-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 410.41, ALogP 4.85, HBA 4, HBD 1, PSA 47.28, QED 0.59
Compound (SMILES): Clc1cccc(Cl)c1OCCNCCOc1ccccc1OCc1ccccc1
InChIKey: PANUNJICXXHAIL-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human adrenergic Alpha-1D expressed in CHO cells
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 432.35, ALogP 5.62, HBA 4, HBD 1, PSA 39.72, QED 0.4
Compound (SMILES): Cc1cccc(C)c1OCCNCCOc1ccccc1OCc1ccccc1
InChIKey: BASQZMOJDHSJPS-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human adrenergic Alpha-1D expressed in CHO cells
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 391.51, ALogP 4.93, HBA 4, HBD 1, PSA 39.72, QED 0.47
Compound (SMILES): CC1CCC(=NNc2nc(-c3ccc(F)cc3F)cs2)CC1
InChIKey: JPHCRZORRHYPFP-NDENLUEZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 321.4, ALogP 5.07, HBA 4, HBD 1, PSA 37.28, QED 0.8
Compound (SMILES): Cc1ccc(-c2csc(NN=C3CCC(C)CC3)n2)cc1
InChIKey: HXLYCLSIOLZRGB-CYVLTUHYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 5477 nM (pChEMBL 5.260000228881836)
Descriptors: MW 299.44, ALogP 5.1, HBA 4, HBD 1, PSA 37.28, QED 0.8
Compound (SMILES): COc1ccc(-c2csc(NN=C3CCC(C)CC3)n2)cc1
InChIKey: GLRXORXHVZWQJB-RGEXLXHISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 31197 nM (pChEMBL 4.510000228881836)
Descriptors: MW 315.44, ALogP 4.8, HBA 5, HBD 1, PSA 46.51, QED 0.82
Compound (SMILES): CCO[C@@]12CCC(=O)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: LDTUYTORBPKTNO-QRKUABHPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 343.42, ALogP 2.18, HBA 5, HBD 1, PSA 59, QED 0.89
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NCCc4ccc(S(=O)(=O)O)cc4)cc3)cnc2n1
InChIKey: NUXDNXKKRSNKHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 494.54, ALogP 1.42, HBA 10, HBD 5, PSA 199.1, QED 0.22
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SJSCUDHJQXKTQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 507.58, ALogP 0.84, HBA 10, HBD 4, PSA 196.1, QED 0.27
Compound (SMILES): C[C@H]1CN(CC(=O)Nc2ccccc2)[C@@H]2Cc3ccc(O)cc3[C@]1(C)C2
InChIKey: OOXHSCAYTZKPOX-QXATTWAWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from Sprague-Dawley rat kappa opioid receptor in guinea pig cerebella by liquid scintillation counting
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 350.46, ALogP 3.56, HBA 3, HBD 2, PSA 52.57, QED 0.89
Compound (SMILES): C[C@H]1CN(CC(=O)NC2CCCCC2)[C@@H]2Cc3ccc(O)cc3[C@]1(C)C2
InChIKey: UIUPLOYUEHEWMK-QXATTWAWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from Sprague-Dawley rat kappa opioid receptor in guinea pig cerebella by liquid scintillation counting
Measurement: Ki = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 356.51, ALogP 3.37, HBA 3, HBD 2, PSA 52.57, QED 0.87
Compound (SMILES): NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: CRCDRPXNSXPMAX-DDKRZIBASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 535.65, ALogP 0.85, HBA 6, HBD 4, PSA 159.06, QED 0.35
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccccn2n1)C(F)(F)F
InChIKey: HGZWFFDLJPIVDH-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 410.41, ALogP 4.69, HBA 4, HBD 1, PSA 46.76, QED 0.6
Compound (SMILES): COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
InChIKey: DJRNAIGSFHOUFL-FQEVSTJZSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 410.41, ALogP 4.91, HBA 3, HBD 2, PSA 58.14, QED 0.57
Compound (SMILES): Oc1cccc(O)c1OCCNCCOc1ccccc1OCc1ccccc1
InChIKey: ADSQCTGZHJXUFN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human adrenergic Alpha-1D expressed in CHO cells
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 395.46, ALogP 3.72, HBA 6, HBD 3, PSA 80.18, QED 0.43
Compound (SMILES): c1ccc(COc2ccccc2OCCNCCOc2ccccc2)cc1
InChIKey: MEUCRKVGHOJPJP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human adrenergic Alpha-1D expressed in CHO cells
Measurement: Ki = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 363.46, ALogP 4.31, HBA 4, HBD 1, PSA 39.72, QED 0.52
Compound (SMILES): CCC[C@H]1c2ccccc2[C@H]2C[C@]21c1c[nH]cn1
InChIKey: LQKQCQKZRUYZOI-SQWLQELKSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-prazosin from human adrenergic alpha-1b receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 238.33, ALogP 3.73, HBA 1, HBD 1, PSA 28.68, QED 0.87
Compound (SMILES): c1ccc2c(c1)[C@H]1C[C@@]1(c1c[nH]cn1)C21CC1
InChIKey: FYLKUCQQWYKEOG-IUODEOHRSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]-RX821002 from human adrenergic Alpha-2C receptor expressed in rat C6 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 222.29, ALogP 2.88, HBA 1, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): N#Cc1cc2nc([O-])c([O-])nc2cc1[N+](=O)[O-].[Na+].[Na+]
InChIKey: YCXDDPGRZKUGDG-UHFFFAOYSA-L
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Activators of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 232.16, ALogP 0.82, HBA 7, HBD 2, PSA 133.17, QED 0.55
Compound (SMILES): O=C(c1ccc2c(c1)OCCO2)N1CCCCC1
InChIKey: LJUNPHMOGNFFOS-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 247.29, ALogP 2.08, HBA 3, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): Br.C#CCOC(=O)C1=CCCN(C)C1
InChIKey: LRPUAFALRBYLTA-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 179.22, ALogP 0.42, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): CCN(CCCl)Cc1ccccc1Br.Cl
InChIKey: NDDRNRRNYOULND-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 276.61, ALogP 3.51, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): C[C@H](O)C(=O)C1=Nc2c(nc(N)[nH]c2=O)NC1
InChIKey: VPVOXUSPXFPWBN-VKHMYHEASA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 237.22, ALogP -1.2, HBA 7, HBD 4, PSA 133.46, QED 0.51
Compound (SMILES): CCCCNc1ccc(C(=O)OCCN(C)C)cc1.Cl
InChIKey: PPWHTZKZQNXVAE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 264.37, ALogP 2.62, HBA 4, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CCn1c(=O)[nH]c2cc(Cl)c(Cl)cc21
InChIKey: LKHRMULASXZCLG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 231.08, ALogP 2.66, HBA 2, HBD 1, PSA 37.79, QED 0.8
Compound (SMILES): Br.NC1CCc2cc(O)c(O)cc2C1
InChIKey: ZGHHIOBQEXZBAG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 179.22, ALogP 0.91, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): O=Nc1ccc2oc(=O)ccc2c1
InChIKey: HXTDAUGEZTYMGP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 175.14, ALogP 2.19, HBA 4, HBD 0, PSA 59.64, QED 0.49
Compound (SMILES): Cl.NC1(C(=O)O)CC1
InChIKey: WTZRHZRMLYNBRM-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 101.11, ALogP -0.44, HBA 2, HBD 2, PSA 63.32, QED 0.47
Compound (SMILES): Cl.Oc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4
InChIKey: SQNOQAMOMUBPHK-FFZCCNEYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PDSP Secondary Binding target: OPRM1 - 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 = 9.376 nM (pChEMBL 8.029999732971191)
Descriptors: MW 661.8, ALogP 3.82, HBA 8, HBD 5, PSA 121.65, QED 0.29
Compound (SMILES): NC(=O)CNCCC(c1ccccc1)c1ccccc1
InChIKey: BYGXICRJQZKUPA-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.36, ALogP 2.28, HBA 2, HBD 2, PSA 55.12, QED 0.76
Compound (SMILES): CNCC(O)c1ccc(O)c(O)c1.Cl
InChIKey: ATADHKWKHYVBTJ-UHFFFAOYSA-N
Target: 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 183.21, ALogP 0.35, HBA 4, HBD 4, PSA 72.72, QED 0.51
Compound (SMILES): COC(=O)C(C)(N)Cc1ccc(O)cc1.Cl
InChIKey: OOVDEPZODSXAMU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 209.25, ALogP 0.83, HBA 4, HBD 2, PSA 72.55, QED 0.72
Compound (SMILES): CC[C@H]1[C@@H]2c3ccccc3C[C@]12c1c[nH]cn1
InChIKey: ARHWJJBPLJIHQP-AEGPPILISA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-prazosin from human adrenergic alpha-1b receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 224.31, ALogP 3.03, HBA 1, HBD 1, PSA 28.68, QED 0.83
Compound (SMILES): CCC[C@H]1[C@@H]2c3ccccc3C[C@]12c1c[nH]cn1
InChIKey: PRXCUMHAHRIDJF-CWRNSKLLSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-prazosin from human adrenergic alpha-1b receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 238.33, ALogP 3.42, HBA 1, HBD 1, PSA 28.68, QED 0.87
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H]([C@@H]6COC(=O)C6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: ZTFGOPUOTATSAL-LZGKLYRASA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 586.68, ALogP -1.44, HBA 12, HBD 8, PSA 206.6, QED 0.14
Compound (SMILES): COc1c2c(nc3ccccc13)OC(C(C)(O)CO)C2
InChIKey: NETGEQWGGLFVRL-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 275.3, ALogP 1.29, HBA 5, HBD 2, PSA 71.81, QED 0.88
Compound (SMILES): CN(C)CCN(Cc1cccs1)c1ccccn1.Cl
InChIKey: BONORRGKLJBGRV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 261.39, ALogP 2.71, HBA 4, HBD 0, PSA 19.37, QED 0.8
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccccc1
InChIKey: ZPEFMSTTZXJOTM-OULXEKPRSA-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 133.19, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): Cl.Oc1noc2c1CCNC2
InChIKey: ZDZDSZQYRBZPNN-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 140.14, ALogP 0.03, HBA 4, HBD 2, PSA 58.29, QED 0.53
Compound (SMILES): Br.CCCN(CCC)CCc1ccc(O)c(O)c1
InChIKey: QAXMCYJNFHCJFB-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 237.34, ALogP 2.76, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): COc1cc(CC(C)N)c(OC)cc1I.Cl
InChIKey: QVFDMWGKHUFODK-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 = 67455.5 nM (pChEMBL 4.170000076293945)
Descriptors: MW 321.16, ALogP 2.2, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): CC(N)c1cccc(Cl)c1Cl.Cl
InChIKey: FQTXPVLCCDQRHY-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 190.07, ALogP 3.01, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): CC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C.[Br-]
InChIKey: DLHMKHREUTXMCH-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 263.4, ALogP 3.12, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): Cl.Nc1ccc(-c2ccc3ccccc3n2)cc1
InChIKey: UYYPMQOFLJHJAW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 220.28, ALogP 3.48, HBA 2, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1.Cl
InChIKey: WFGNJLMSYIJWII-FJXQXJEOSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 211.22, ALogP 0.14, HBA 5, HBD 3, PSA 92.78, QED 0.49
Compound (SMILES): Cl.Clc1cc(I)cc(Cl)c1N=C1NCCN1
InChIKey: ULCGXOSKNHMYAX-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 355.99, ALogP 2.78, HBA 1, HBD 2, PSA 36.42, QED 0.76
Compound (SMILES): CC1(C)[C@@H]2c3ccccc3C[C@@]21c1c[nH]cn1
InChIKey: JWXMKFUDAOLJCY-DZGCQCFKSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-prazosin from human adrenergic alpha-1b receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 224.31, ALogP 3.03, HBA 1, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): C[C@]12C[C@@]1(c1c[nH]cn1)Cc1ccccc12
InChIKey: DLWKVBPPVYZEML-ZIAGYGMSSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-prazosin from human adrenergic alpha-1b receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 210.28, ALogP 2.57, HBA 1, HBD 1, PSA 28.68, QED 0.77
Compound (SMILES): CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(N(CCN5CCOCC5)Cc5cccnc5)ncnc4c23)CO1
InChIKey: WOWBDVWWSBMFRA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D3 expressed in yeast
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 575.74, ALogP 3.66, HBA 11, HBD 0, PSA 88.97, QED 0.33
Compound (SMILES): Cl.NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
InChIKey: ULFCBIUXQQYDEI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 257.25, ALogP -1.76, HBA 7, HBD 7, PSA 148.07, QED 0.24
Compound (SMILES): O=C(OCCN1CCCCC1)c1c[nH]c2ccccc12
InChIKey: YGKPIROTKVQCCU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 272.35, ALogP 2.81, HBA 3, HBD 1, PSA 45.33, QED 0.87
Compound (SMILES): C[C@@H]1O[C@H](C[N+](C)(C)C)C[C@H]1O.[Cl-]
InChIKey: WUFRNEJYZWHXLC-CTERPIQNSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Activation of M5-ACh receptor-FLASH/CFP expressed in HEK293 cells assessed as FRET signal
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 174.26, ALogP 0.23, HBA 2, HBD 1, PSA 29.46, QED 0.61
Compound (SMILES): CNC(=O)OCC[N+](C)(C)C.[Cl-]
InChIKey: RPJDIXRPQHHJFC-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 161.22, ALogP 0.05, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): Cl.NCCc1ccc(O)cc1
InChIKey: RNISDHSYKZAWOK-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 137.18, ALogP 0.89, HBA 2, HBD 2, PSA 46.25, QED 0.64
Compound (SMILES): CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C
InChIKey: ZVGNESXIJDCBKN-UUEYKCAUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1058.05
Compound (SMILES): CN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1
InChIKey: VKMJNPLKASJKMJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 585.71, ALogP 3.14, HBA 10, HBD 2, PSA 111.22, QED 0.45
Compound (SMILES): CN(C)CCOc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4C5CCC4COC5)n3)cc2)cc1
InChIKey: WOQDAYPPCSYMGN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 574.69, ALogP 3.33, HBA 10, HBD 2, PSA 117.21, QED 0.39
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1
InChIKey: MEENXBJHESDXRJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 599.74, ALogP 3.13, HBA 10, HBD 2, PSA 111.22, QED 0.42
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1)Nc1ccc(-c2cccnc2)nc1
InChIKey: VXHZLQYXNABHFH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 3.45 nM (pChEMBL 8.460000038146973)
Descriptors: MW 565.64, ALogP 3.84, HBA 10, HBD 2, PSA 130.52, QED 0.36
Compound (SMILES): O=C(O)Cc1cc(=O)oc2cc(O)c(O)cc12
InChIKey: VZBNZFYHLQRFPS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition human recombinant aldose reductase 1 by spectrophotometric analysis
Measurement: IC50 = 63300 nM (pChEMBL 4.199999809265137)
Descriptors: MW 236.18, ALogP 0.83, HBA 5, HBD 3, PSA 107.97, QED 0.53
Compound (SMILES): O=c1cc(-c2ccccc2)c2cc(O)c(O)cc2o1
InChIKey: TZRNJQYCOSMOJS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition human recombinant aldose reductase 1 by spectrophotometric analysis
Measurement: IC50 = 66300 nM (pChEMBL 4.179999828338623)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): O=C(Nc1ccccc1)OCCCc1cccnc1
InChIKey: CYIYSZYKJGXBSG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 256.31, ALogP 3.26, HBA 3, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): O=C(Nc1ccc(Br)cc1)OCCCc1cccnc1
InChIKey: JZSFIMMYDQYNAN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 335.2, ALogP 4.03, HBA 3, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): Cl.c1ccc2nc(C3=NCCN3)ccc2c1
InChIKey: DDFHQXAQWZWRSQ-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 = 19011.5 nM (pChEMBL 4.71999979019165)
Descriptors: MW 197.24, ALogP 1.58, HBA 3, HBD 1, PSA 37.28, QED 0.75
Compound (SMILES): CC(N)Cc1c[nH]c2ccc(OCc3cccs3)cc12
InChIKey: ALFGDCNSEBJYSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1B radioligand binding (ligand: [125I] Cyanopindolol)
Measurement: IC50 = 421.1 nM (pChEMBL 6.380000114440918)
Descriptors: MW 286.4, ALogP 3.7, HBA 3, HBD 2, PSA 51.04, QED 0.75
Compound (SMILES): CN(C)C(=O)/N=N/C(=O)N(C)C
InChIKey: VLSDXINSOMDCBK-BQYQJAHWSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 172.19, ALogP 0.8, HBA 2, HBD 0, PSA 65.34, QED 0.51
Compound (SMILES): CN(C)C(=N)NCCC[C@H](N)C(=O)O.Cl
InChIKey: AHSKLSFFKJHWAI-RGMNGODLSA-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 202.26, ALogP -0.74, HBA 3, HBD 4, PSA 102.44, QED 0.27
Compound (SMILES): CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O.CS(=O)(=O)O
InChIKey: SPXACGZWWVIDGR-SPZWACKZSA-N
Target: 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 611.74, ALogP 2.72, HBA 6, HBD 3, PSA 118.21, QED 0.41
Compound (SMILES): CC1CCN=C(N)S1.Cl
InChIKey: HVJCRMIQAMEJNM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 2818382.9 nM (pChEMBL 2.549999952316284)
Descriptors: MW 130.22, ALogP 0.83, HBA 3, HBD 1, PSA 38.38, QED 0.53
Compound (SMILES): CC1(C)CCC(NC(=O)[C@@H](N)CCC(=O)O)CC1
InChIKey: VCRGLZYPNNAVRP-JTQLQIEISA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 256.35, ALogP 1.26, HBA 3, HBD 3, PSA 92.42, QED 0.69
Compound (SMILES): CCCN1CCC[C@H](c2cccc(O)c2)C1.Cl
InChIKey: NRHUDETYKUBQJT-ZOWNYOTGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  711.35 nM (pChEMBL 6.1479997634887695)
Descriptors: MW 219.33, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): Cc1ccccc1/C=C/C1=NCCN1.O=C(O)C(=O)O
InChIKey: QDUUQIGHAAEJDO-UHDJGPCESA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 186.26, ALogP 2.01, HBA 2, HBD 1, PSA 24.39, QED 0.75
Compound (SMILES): Cl.NCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: VWAGIWCLJAQLAL-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 = 67455.5 nM (pChEMBL 4.170000076293945)
Descriptors: MW 284.77, ALogP 1.73, HBA 3, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): Cc1cccc(C#Cc2ccccc2)n1.Cl
InChIKey: PKDHDJBNEKXCBI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 193.25, ALogP 2.79, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1
InChIKey: RICZEKWVNZFTNZ-LFGITCQGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition measured after 15 mins by FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 707.98, ALogP 3.62, HBA 7, HBD 4, PSA 170.85, QED 0.21
Compound (SMILES): O=C(Nc1ccccc1)O[C@H]1CN2CCC1CC2
InChIKey: JEPJAGMRBZWMCT-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 246.31, ALogP 2.33, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=C(Nc1ccc(Br)cc1)O[C@H]1CN2CCC1CC2
InChIKey: SLJMPDGIEKZJAU-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 325.21, ALogP 3.09, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): O=C(Nc1ccccc1)N[C@H]1CN2CCC1CC2
InChIKey: UKUMWXFJVPUQDS-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 245.33, ALogP 1.9, HBA 2, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): Nc1cc(=O)nc(N)[nH]1
InChIKey: SWELIMKTDYHAOY-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 126.12, ALogP -1.07, HBA 4, HBD 3, PSA 97.79, QED 0.41
Compound (SMILES): C[N+](C)(C)CCC(=O)c1cccc2ccccc12.[I-]
InChIKey: QZXMJYVXMZJOAO-UHFFFAOYSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 242.34, ALogP 3.12, HBA 1, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): Cl.N=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12
InChIKey: KZOWNALBTMILAP-JBMRGDGGSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 225.2, ALogP -1.63, HBA 7, HBD 3, PSA 100.59, QED 0.53
Compound (SMILES): CCn1cc(C(=O)[O-])c(=O)c2ccc(C)nc21.[Na+]
InChIKey: ROKRAUFZFDQWLE-UHFFFAOYSA-M
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 232.24, ALogP 1.42, HBA 4, HBD 1, PSA 72.19, QED 0.85
Compound (SMILES): Cl.NCC#Cc1ccccc1
InChIKey: NOXMJZCFMAEDRF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 131.18, ALogP 1, HBA 1, HBD 1, PSA 26.02, QED 0.52
Compound (SMILES): NCC(CP(=O)(O)O)c1ccc(Cl)cc1
InChIKey: VSGNGLJPOGUDON-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 249.63, ALogP 1.56, HBA 2, HBD 3, PSA 83.55, QED 0.71
Compound (SMILES): NC(N)=Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5.O=C(O)C(F)(F)F
InChIKey: WPXURMNJMHNQSI-CLMZAUNVSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 471.56, ALogP 2.88, HBA 5, HBD 6, PSA 130.62, QED 0.26
Compound (SMILES): Br.CCSC(=N)N
InChIKey: SWXXKWPYNMZFTE-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 104.18, ALogP 0.63, HBA 2, HBD 2, PSA 49.87, QED 0.38