lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIKey: VGLGVJVUHYTIIU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.9, ALogP 0.94, HBA 6, HBD 3, PSA 118.36, QED 0.51
Compound (SMILES): C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
InChIKey: UIARLYUEJFELEN-LROUJFHJSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Binding constant for PKAC-alpha kinase domain
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 439.47, ALogP 3.47, HBA 6, HBD 3, PSA 88.65, QED 0.37
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2
InChIKey: LOGJQOUIVKBFGH-YBEGLDIGSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.46, ALogP 2.64, HBA 3, HBD 2, PSA 82.27, QED 0.81
Compound (SMILES): N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
InChIKey: LEVWYRKDKASIDU-IMJSIDKUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.31, ALogP -0.81, HBA 6, HBD 4, PSA 126.64, QED 0.34
Compound (SMILES): CC(C)(C)C(=O)N1Cc2c(NC(=O)c3cc(F)cc(F)c3)n[nH]c2C1(C)C
InChIKey: QXBKFUBBGBWPCJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 3.56, HBA 3, HBD 2, PSA 78.09, QED 0.84
Compound (SMILES): Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl
InChIKey: BSMNRYCSBFHEMQ-KCJUWKMLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 228.12, ALogP 2.85, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIKey: DWZAEMINVBZMHQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 615.74, ALogP 3.02, HBA 10, HBD 2, PSA 128.29, QED 0.41
Compound (SMILES): CCOC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: IBZJKEOJOGAMGJ-COPLHBTASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of muscarinic M3 receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 286.2, ALogP 3.12, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIKey: VGLGVJVUHYTIIU-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.9, ALogP 0.94, HBA 6, HBD 3, PSA 118.36, QED 0.51
Compound (SMILES): C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
InChIKey: UIARLYUEJFELEN-LROUJFHJSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Binding constant for PRKCI kinase domain
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 439.47, ALogP 3.47, HBA 6, HBD 3, PSA 88.65, QED 0.37
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2
InChIKey: LOGJQOUIVKBFGH-YBEGLDIGSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 371.46, ALogP 2.64, HBA 3, HBD 2, PSA 82.27, QED 0.81
Compound (SMILES): N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
InChIKey: LEVWYRKDKASIDU-IMJSIDKUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.31, ALogP -0.81, HBA 6, HBD 4, PSA 126.64, QED 0.34
Compound (SMILES): CC(C)(C)C(=O)N1Cc2c(NC(=O)c3cc(F)cc(F)c3)n[nH]c2C1(C)C
InChIKey: QXBKFUBBGBWPCJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 3.56, HBA 3, HBD 2, PSA 78.09, QED 0.84
Compound (SMILES): Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl
InChIKey: BSMNRYCSBFHEMQ-KCJUWKMLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at human NET expressed in MDCK cells
Measurement: IC50 = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 228.12, ALogP 2.85, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIKey: DWZAEMINVBZMHQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 615.74, ALogP 3.02, HBA 10, HBD 2, PSA 128.29, QED 0.41
Compound (SMILES): CCOC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: IBZJKEOJOGAMGJ-COPLHBTASA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of muscarinic M4 receptor
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 286.2, ALogP 3.12, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIKey: VGLGVJVUHYTIIU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.9, ALogP 0.94, HBA 6, HBD 3, PSA 118.36, QED 0.51
Compound (SMILES): C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
InChIKey: UIARLYUEJFELEN-LROUJFHJSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Binding constant for ERK1 kinase domain
Measurement: Kd = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 439.47, ALogP 3.47, HBA 6, HBD 3, PSA 88.65, QED 0.37
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2
InChIKey: LOGJQOUIVKBFGH-YBEGLDIGSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.46, ALogP 2.64, HBA 3, HBD 2, PSA 82.27, QED 0.81
Compound (SMILES): N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
InChIKey: LEVWYRKDKASIDU-IMJSIDKUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.31, ALogP -0.81, HBA 6, HBD 4, PSA 126.64, QED 0.34
Compound (SMILES): CC(C)(C)C(=O)N1Cc2c(NC(=O)c3cc(F)cc(F)c3)n[nH]c2C1(C)C
InChIKey: QXBKFUBBGBWPCJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 3.56, HBA 3, HBD 2, PSA 78.09, QED 0.84
Compound (SMILES): Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl
InChIKey: BSMNRYCSBFHEMQ-KCJUWKMLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 228.12, ALogP 2.85, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIKey: DWZAEMINVBZMHQ-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 615.74, ALogP 3.02, HBA 10, HBD 2, PSA 128.29, QED 0.41
Compound (SMILES): CCOC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: IBZJKEOJOGAMGJ-COPLHBTASA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of muscarinic M5 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 286.2, ALogP 3.12, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIKey: VGLGVJVUHYTIIU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.9, ALogP 0.94, HBA 6, HBD 3, PSA 118.36, QED 0.51
Compound (SMILES): C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
InChIKey: UIARLYUEJFELEN-LROUJFHJSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Binding constant for RSK1(Kin.Dom.1-N-terminal) kinase domain
Measurement: Kd = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 439.47, ALogP 3.47, HBA 6, HBD 3, PSA 88.65, QED 0.37
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2
InChIKey: LOGJQOUIVKBFGH-YBEGLDIGSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.46, ALogP 2.64, HBA 3, HBD 2, PSA 82.27, QED 0.81
Compound (SMILES): N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
InChIKey: LEVWYRKDKASIDU-IMJSIDKUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.31, ALogP -0.81, HBA 6, HBD 4, PSA 126.64, QED 0.34
Compound (SMILES): CC(C)(C)C(=O)N1Cc2c(NC(=O)c3cc(F)cc(F)c3)n[nH]c2C1(C)C
InChIKey: QXBKFUBBGBWPCJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 3.56, HBA 3, HBD 2, PSA 78.09, QED 0.84
Compound (SMILES): Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl
InChIKey: BSMNRYCSBFHEMQ-KCJUWKMLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at human NET expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 228.12, ALogP 2.85, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIKey: DWZAEMINVBZMHQ-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 615.74, ALogP 3.02, HBA 10, HBD 2, PSA 128.29, QED 0.41
Compound (SMILES): CCOC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: IBZJKEOJOGAMGJ-COPLHBTASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as blockade of channel current by electrophysiology assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 286.2, ALogP 3.12, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIKey: VGLGVJVUHYTIIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.9, ALogP 0.94, HBA 6, HBD 3, PSA 118.36, QED 0.51
Compound (SMILES): C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
InChIKey: UIARLYUEJFELEN-LROUJFHJSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Binding constant for RSK1(Kin.Dom.2-C-terminal) kinase domain
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 439.47, ALogP 3.47, HBA 6, HBD 3, PSA 88.65, QED 0.37
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2
InChIKey: LOGJQOUIVKBFGH-YBEGLDIGSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.46, ALogP 2.64, HBA 3, HBD 2, PSA 82.27, QED 0.81
Compound (SMILES): N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
InChIKey: LEVWYRKDKASIDU-IMJSIDKUSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.31, ALogP -0.81, HBA 6, HBD 4, PSA 126.64, QED 0.34
Compound (SMILES): CC(C)(C)C(=O)N1Cc2c(NC(=O)c3cc(F)cc(F)c3)n[nH]c2C1(C)C
InChIKey: QXBKFUBBGBWPCJ-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 3.56, HBA 3, HBD 2, PSA 78.09, QED 0.84
Compound (SMILES): Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl
InChIKey: BSMNRYCSBFHEMQ-KCJUWKMLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DA reuptake at human DAT expressed in HEK293 cells after 15 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 228.12, ALogP 2.85, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIKey: DWZAEMINVBZMHQ-UHFFFAOYSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 615.74, ALogP 3.02, HBA 10, HBD 2, PSA 128.29, QED 0.41
Compound (SMILES): CCOC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: IBZJKEOJOGAMGJ-COPLHBTASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilidine from human ERG by scintillation proximity assay
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 286.2, ALogP 3.12, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIKey: VGLGVJVUHYTIIU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.9, ALogP 0.94, HBA 6, HBD 3, PSA 118.36, QED 0.51
Compound (SMILES): C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
InChIKey: UIARLYUEJFELEN-LROUJFHJSA-N
Target: Serine/threonine-protein kinase Nek4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51957
Assay: Binding constant for NEK4 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 439.47, ALogP 3.47, HBA 6, HBD 3, PSA 88.65, QED 0.37
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2
InChIKey: LOGJQOUIVKBFGH-YBEGLDIGSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 371.46, ALogP 2.64, HBA 3, HBD 2, PSA 82.27, QED 0.81
Compound (SMILES): N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
InChIKey: LEVWYRKDKASIDU-IMJSIDKUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.31, ALogP -0.81, HBA 6, HBD 4, PSA 126.64, QED 0.34
Compound (SMILES): CC(C)(C)C(=O)N1Cc2c(NC(=O)c3cc(F)cc(F)c3)n[nH]c2C1(C)C
InChIKey: QXBKFUBBGBWPCJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 3.56, HBA 3, HBD 2, PSA 78.09, QED 0.84
Compound (SMILES): Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl
InChIKey: BSMNRYCSBFHEMQ-KCJUWKMLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 preincubated for 5 mins before fluorescent substrate addition by fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 228.12, ALogP 2.85, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIKey: DWZAEMINVBZMHQ-UHFFFAOYSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15254
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 615.74, ALogP 3.02, HBA 10, HBD 2, PSA 128.29, QED 0.41
Compound (SMILES): CCOC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: IBZJKEOJOGAMGJ-COPLHBTASA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [N-methyl-3H]nisoxetine from rat hippocampus NET by filtration binding assay
Measurement: Ki = 0.1349 nM (pChEMBL 9.869999885559082)
Descriptors: MW 286.2, ALogP 3.12, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIKey: VGLGVJVUHYTIIU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.9, ALogP 0.94, HBA 6, HBD 3, PSA 118.36, QED 0.51
Compound (SMILES): C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
InChIKey: UIARLYUEJFELEN-LROUJFHJSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Binding constant for S6K1 kinase domain
Measurement: Kd = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 439.47, ALogP 3.47, HBA 6, HBD 3, PSA 88.65, QED 0.37
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2
InChIKey: LOGJQOUIVKBFGH-YBEGLDIGSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.46, ALogP 2.64, HBA 3, HBD 2, PSA 82.27, QED 0.81
Compound (SMILES): N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
InChIKey: LEVWYRKDKASIDU-IMJSIDKUSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.31, ALogP -0.81, HBA 6, HBD 4, PSA 126.64, QED 0.34
Compound (SMILES): CC(C)(C)C(=O)N1Cc2c(NC(=O)c3cc(F)cc(F)c3)n[nH]c2C1(C)C
InChIKey: QXBKFUBBGBWPCJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 3.56, HBA 3, HBD 2, PSA 78.09, QED 0.84
Compound (SMILES): Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl
InChIKey: BSMNRYCSBFHEMQ-KCJUWKMLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 preincubated for 5 mins before fluorescent substrate addition by fluorescence assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 228.12, ALogP 2.85, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIKey: DWZAEMINVBZMHQ-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--CoA ligase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULC5
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 615.74, ALogP 3.02, HBA 10, HBD 2, PSA 128.29, QED 0.41
Compound (SMILES): CCOC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: IBZJKEOJOGAMGJ-COPLHBTASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [N-methyl-3H]WIN-35428 from rat striatum DAT by filtration binding assay
Measurement: Ki = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 286.2, ALogP 3.12, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIKey: VGLGVJVUHYTIIU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.9, ALogP 0.94, HBA 6, HBD 3, PSA 118.36, QED 0.51
Compound (SMILES): C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
InChIKey: UIARLYUEJFELEN-LROUJFHJSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Binding constant for MRCKA kinase domain
Measurement: Kd = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 439.47, ALogP 3.47, HBA 6, HBD 3, PSA 88.65, QED 0.37
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2
InChIKey: LOGJQOUIVKBFGH-YBEGLDIGSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 16944.1 nM (pChEMBL 4.769999980926514)
Descriptors: MW 371.46, ALogP 2.64, HBA 3, HBD 2, PSA 82.27, QED 0.81
Compound (SMILES): N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
InChIKey: LEVWYRKDKASIDU-IMJSIDKUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.31, ALogP -0.81, HBA 6, HBD 4, PSA 126.64, QED 0.34
Compound (SMILES): CC(C)(C)C(=O)N1Cc2c(NC(=O)c3cc(F)cc(F)c3)n[nH]c2C1(C)C
InChIKey: QXBKFUBBGBWPCJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 3.56, HBA 3, HBD 2, PSA 78.09, QED 0.84
Compound (SMILES): Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl
InChIKey: BSMNRYCSBFHEMQ-KCJUWKMLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human CYP2C9 preincubated for 5 mins before fluorescent substrate addition by fluorescence assay
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 228.12, ALogP 2.85, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIKey: DWZAEMINVBZMHQ-UHFFFAOYSA-N
Target: Actin-related protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P61158
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 615.74, ALogP 3.02, HBA 10, HBD 2, PSA 128.29, QED 0.41
Compound (SMILES): CCOC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: IBZJKEOJOGAMGJ-COPLHBTASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q60857
Assay: Displacement of [3H]citalopram from mouse cortex SERT by filtration binding assay
Measurement: Ki = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 286.2, ALogP 3.12, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIKey: VGLGVJVUHYTIIU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.9, ALogP 0.94, HBA 6, HBD 3, PSA 118.36, QED 0.51
Compound (SMILES): C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
InChIKey: UIARLYUEJFELEN-LROUJFHJSA-N
Target: Peripheral plasma membrane protein CASK (SINGLE PROTEIN), Homo sapiens
UniProt: O14936
Assay: Binding constant for CASK kinase domain
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 439.47, ALogP 3.47, HBA 6, HBD 3, PSA 88.65, QED 0.37
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2
InChIKey: LOGJQOUIVKBFGH-YBEGLDIGSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.46, ALogP 2.64, HBA 3, HBD 2, PSA 82.27, QED 0.81
Compound (SMILES): CC(C)(C)C(=O)N1Cc2c(NC(=O)c3cc(F)cc(F)c3)n[nH]c2C1(C)C
InChIKey: QXBKFUBBGBWPCJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 376.41, ALogP 3.56, HBA 3, HBD 2, PSA 78.09, QED 0.84
Compound (SMILES): Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl
InChIKey: BSMNRYCSBFHEMQ-KCJUWKMLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 preincubated for 5 mins before fluorescent substrate addition by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 228.12, ALogP 2.85, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIKey: DWZAEMINVBZMHQ-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 615.74, ALogP 3.02, HBA 10, HBD 2, PSA 128.29, QED 0.41
Compound (SMILES): CCOC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: IBZJKEOJOGAMGJ-COPLHBTASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 286.2, ALogP 3.12, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIKey: VGLGVJVUHYTIIU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.9, ALogP 0.94, HBA 6, HBD 3, PSA 118.36, QED 0.51
Compound (SMILES): C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
InChIKey: UIARLYUEJFELEN-LROUJFHJSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Binding constant for CDC2L5 kinase domain
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 439.47, ALogP 3.47, HBA 6, HBD 3, PSA 88.65, QED 0.37
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2
InChIKey: LOGJQOUIVKBFGH-YBEGLDIGSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 371.46, ALogP 2.64, HBA 3, HBD 2, PSA 82.27, QED 0.81
Compound (SMILES): CC(C)(C)C(=O)N1Cc2c(NC(=O)c3cc(F)cc(F)c3)n[nH]c2C1(C)C
InChIKey: QXBKFUBBGBWPCJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by scintillation proximity assay
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 376.41, ALogP 3.56, HBA 3, HBD 2, PSA 78.09, QED 0.84
Compound (SMILES): Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl
InChIKey: BSMNRYCSBFHEMQ-KCJUWKMLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant human CYP2C19 preincubated for 5 mins before fluorescent substrate addition by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 228.12, ALogP 2.85, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIKey: DWZAEMINVBZMHQ-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 615.74, ALogP 3.02, HBA 10, HBD 2, PSA 128.29, QED 0.41
Compound (SMILES): CCOC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: IBZJKEOJOGAMGJ-COPLHBTASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 286.2, ALogP 3.12, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIKey: VGLGVJVUHYTIIU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.9, ALogP 0.94, HBA 6, HBD 3, PSA 118.36, QED 0.51
Compound (SMILES): C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
InChIKey: UIARLYUEJFELEN-LROUJFHJSA-N
Target: Ribosomal protein S6 kinase alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75676
Assay: Binding constant for RPS6KA4(Kin.Dom.2-C-terminal) kinase domain
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 439.47, ALogP 3.47, HBA 6, HBD 3, PSA 88.65, QED 0.37
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2
InChIKey: LOGJQOUIVKBFGH-YBEGLDIGSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.46, ALogP 2.64, HBA 3, HBD 2, PSA 82.27, QED 0.81
Compound (SMILES): CC(C)(C)C(=O)N1Cc2c(NC(=O)c3cc(F)cc(F)c3)n[nH]c2C1(C)C
InChIKey: QXBKFUBBGBWPCJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 3.56, HBA 3, HBD 2, PSA 78.09, QED 0.84
Compound (SMILES): Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl
InChIKey: BSMNRYCSBFHEMQ-KCJUWKMLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-serotonin uptake in human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 411.5 nM (pChEMBL 6.389999866485596)
Descriptors: MW 228.12, ALogP 2.85, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIKey: DWZAEMINVBZMHQ-UHFFFAOYSA-N
Target: Activin receptor type-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 615.74, ALogP 3.02, HBA 10, HBD 2, PSA 128.29, QED 0.41
Compound (SMILES): CCOC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: IBZJKEOJOGAMGJ-COPLHBTASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [N-methyl-3H]nisoxetine from human recombinant NET expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 286.2, ALogP 3.12, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIKey: VGLGVJVUHYTIIU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.9, ALogP 0.94, HBA 6, HBD 3, PSA 118.36, QED 0.51
Compound (SMILES): C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
InChIKey: UIARLYUEJFELEN-LROUJFHJSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(ITD) kinase domain
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 439.47, ALogP 3.47, HBA 6, HBD 3, PSA 88.65, QED 0.37
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2
InChIKey: LOGJQOUIVKBFGH-YBEGLDIGSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 5847.9 nM (pChEMBL 5.230000019073486)
Descriptors: MW 371.46, ALogP 2.64, HBA 3, HBD 2, PSA 82.27, QED 0.81
Compound (SMILES): Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl
InChIKey: BSMNRYCSBFHEMQ-KCJUWKMLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-DA uptake in human dopamine transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 159.3 nM (pChEMBL 6.800000190734863)
Descriptors: MW 228.12, ALogP 2.85, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIKey: DWZAEMINVBZMHQ-UHFFFAOYSA-N
Target: AarF domain-containing protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TW2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 615.74, ALogP 3.02, HBA 10, HBD 2, PSA 128.29, QED 0.41
Compound (SMILES): C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIKey: VGLGVJVUHYTIIU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.9, ALogP 0.94, HBA 6, HBD 3, PSA 118.36, QED 0.51
Compound (SMILES): C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
InChIKey: UIARLYUEJFELEN-LROUJFHJSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(R834Q) kinase domain
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 439.47, ALogP 3.47, HBA 6, HBD 3, PSA 88.65, QED 0.37
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2
InChIKey: LOGJQOUIVKBFGH-YBEGLDIGSA-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. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.46, ALogP 2.64, HBA 3, HBD 2, PSA 82.27, QED 0.81
Compound (SMILES): Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl
InChIKey: BSMNRYCSBFHEMQ-KCJUWKMLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Uptake Assay Protocol: NET: This protocol was designed to measure inhibition of uptake by the human norepinephrine transporter. The reagents were human NET (HEK293F) cells, desipramine (Sigma), nomifensine, neurotransmitter transporter uptake assay kit (Molecular Devices), freestyle 293 expression medium (Invitrogen), 10× Hank's Balanced Salt Solution (HBSS; Invitrogen), 1 M HEPES (Mediatech), Biocoat poly-D-lysine 96-well, black, clear plates (Becton, Dickinson), and 500 μL polypropylene U-bottom 96-well plates (Fisher). The Assay Buffer (AB) was 1×HBSS and 0.02 M HEPES.The HEK293F cells were transfected with the human norepinephrine transporter and frozen in 1 mL aliquots at about 1E+07 cells/mL. On the day of the experiment, the cells were removed from −80° C. or liquid nitrogen and thawed in a room temperature water bath. The cells were dilute to about 1-2E+06 with Freestyle medium. A 1 mL sample (1:2 dilution) was prepared, and the cells were counted. The cells were spun at 1100 rpm for 5 minutes, and the medium was aspirated off. The cells were resuspend in medium at 1.5E+06 cells/mL for about 60,000 cells per well. 40 μL of cells were dispensed per well in the Biocoat plates. The plates were spun at 1100 rpm for 1 minute to improve homogeneity of the cell layer and were incubated at 37° C. for a minimum of 3 hours.
Measurement: Ki = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 228.12, ALogP 2.85, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIKey: DWZAEMINVBZMHQ-UHFFFAOYSA-N
Target: Atypical kinase COQ8A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI60
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 615.74, ALogP 3.02, HBA 10, HBD 2, PSA 128.29, QED 0.41
Compound (SMILES): C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIKey: VGLGVJVUHYTIIU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.9, ALogP 0.94, HBA 6, HBD 3, PSA 118.36, QED 0.51
Compound (SMILES): C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
InChIKey: UIARLYUEJFELEN-LROUJFHJSA-N
Target: Cyclin-dependent kinase-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00532
Assay: Binding constant for CDKL1 kinase domain
Measurement: Kd = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 439.47, ALogP 3.47, HBA 6, HBD 3, PSA 88.65, QED 0.37
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2
InChIKey: LOGJQOUIVKBFGH-YBEGLDIGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 371.46, ALogP 2.64, HBA 3, HBD 2, PSA 82.27, QED 0.81
Compound (SMILES): Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl
InChIKey: BSMNRYCSBFHEMQ-KCJUWKMLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Uptake Assay Protocol: DAT: This protocol was designed to measure inhibition of uptake by the human dopamine transporter. The reagents were human DAT (HEK293F) cells, GBR 12909 (Sigma), nomifensine, neurotransmitter transporter uptake assay kit (Molecular Devices), freestyle 293 expression medium (Invitrogen), 10× Hank's Balanced Salt Solution (HBSS; Invitrogen), 1 M HEPES (Mediatech), Biocoat poly-D-lysine 96-well, black, clear plates (Becton, Dickinson), and 500 pt polypropylene U-bottom 96-well plates (Fisher). The Assay Buffer (AB) was 1×HBSS and 0.02 M HEPES.The HEK293F cells were transfected with the human dopamine transporter and frozen in 1 mL aliquots at about 1E+07 cells/mL. On the day of the experiment, the cells were removed from −80° C. or liquid nitrogen and thawed in a room temperature water bath. The cells were dilute to about 1-2E+06 with Freestyle medium. A 1 mL sample (1:2 dilution) was prepared, and the cells were counted. The cells were spun at 1100 rpm for 5 minutes, and the medium was aspirated off. The cells were resuspend in medium at 1.5E+06 cells/mL for about 60,000 cells per well. 40 μL of cells were dispensed per well in the Biocoat plates. The plates were spun at 1100 rpm for 1 minute to improve homogeneity of the cell layer and were incubated at 37° C. for a minimum of 3 hours.12 μL of test compound (10 mM) in DMSO was added to the wells, and nomifensine was used as a control. GBR 12909 (final assay concentration of 10 μM) was used for background signal. The neurotransmitter transporter dye was prepared in AB prior to use.
Measurement: Ki = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 228.12, ALogP 2.85, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIKey: DWZAEMINVBZMHQ-UHFFFAOYSA-N
Target: Uncharacterized aarF domain-containing protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3MIX3
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 615.74, ALogP 3.02, HBA 10, HBD 2, PSA 128.29, QED 0.41
Compound (SMILES): C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIKey: VGLGVJVUHYTIIU-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.9, ALogP 0.94, HBA 6, HBD 3, PSA 118.36, QED 0.51