lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](CN2CCCC2)C1
InChIKey: HJUAKZYKCANOOZ-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.33, ALogP 2.91, HBA 4, HBD 0, PSA 53.09, QED 0.76
Compound (SMILES): CCN(CC)C(=O)N1CCN(C)CC1
InChIKey: RCKMWOKWVGPNJF-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 199.3, ALogP 0.7, HBA 2, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1
InChIKey: OPXLLQIJSORQAM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.3, ALogP 2.97, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIKey: LPEPZBJOKDYZAD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 281.23, ALogP 4.15, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIKey: DCOPUUMXTXDBNB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.15, ALogP 4.36, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)O)c1C
InChIKey: HYYBABOKPJLUIN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 (unknown origin)
Measurement: IC50 = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 241.29, ALogP 3.75, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12
InChIKey: ISFHAYSTHMVOJR-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 261.37, ALogP 3.92, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): O=C(O)c1ccccc1Nc1ccccc1
InChIKey: ZWJINEZUASEZBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 213.24, ALogP 3.13, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(C(F)(F)F)noc12
InChIKey: TZBRFAASYWFUGK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibition of LXR beta
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 487.93, ALogP 6.64, HBA 5, HBD 1, PSA 72.56, QED 0.26
Compound (SMILES): OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: FBPFZTCFMRRESA-KVTDHHQDSA-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 182.17, ALogP -3.59, HBA 6, HBD 6, PSA 121.38, QED 0.26
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)O
InChIKey: WUILNKCFCLNXOK-CFBAGHHKSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 358.55, ALogP 6.9, HBA 2, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1
InChIKey: WYMSBXTXOHUIGT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using p-nitrophenyl acetate as substrate measured for 30 secs by spectrophotometric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 275.2, ALogP 3.15, HBA 6, HBD 0, PSA 87.9, QED 0.43
Compound (SMILES): CC[C@@H]1Cc2cc(O)ccc2C2=C1c1ccc(O)cc1C[C@H]2CC
InChIKey: MASYAWHPJCQLSW-ZIAGYGMSSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.43, ALogP 5.17, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@H]1c1ccccc1C(F)(F)F
InChIKey: YTMCTWONBYRCCU-UESPBHMZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 356.3, ALogP 4.19, HBA 5, HBD 1, PSA 84.96, QED 0.5
Compound (SMILES): NCCCNCCCCNCCCN
InChIKey: PFNFFQXMRSDOHW-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 202.35, ALogP -0.36, HBA 4, HBD 4, PSA 76.1, QED 0.35
Compound (SMILES): C#CCN(C)Cc1ccccc1
InChIKey: DPWPWRLQFGFJFI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 159.23, ALogP 1.75, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(F)ccc(O)c2C1
InChIKey: FNKBVTBXFLSTPB-LBPRGKRZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 265.37, ALogP 3.51, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: NENPYTRHICXVCS-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of Influenza A virus (A/WSN/1933(H1N1)) wild type neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 284.36, ALogP 0.81, HBA 4, HBD 3, PSA 101.65, QED 0.67
Compound (SMILES): C[C@H](N)[C@H](O)c1ccc(O)c(O)c1
InChIKey: GEFQWZLICWMTKF-CDUCUWFYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 183.21, ALogP 0.48, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): CNC[C@H](O)c1ccc(O)c(O)c1
InChIKey: UCTWMZQNUQWSLP-VIFPVBQESA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 183.21, ALogP 0.35, HBA 4, HBD 4, PSA 72.72, QED 0.51
Compound (SMILES): N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1
InChIKey: QYIYFLOTGYLRGG-GPCCPHFNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.81, ALogP 0.62, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1
InChIKey: FIAFUQMPZJWCLV-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Uncompetitive-inhibition of recombinant human N-terminal His-tagged soluble NPP1 (Val191 to Leu591 residues) expressed in mouse NSO cells using p-Nph-5'-AMP as substrate after 30 mins by capillary electrophoresis method
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 1297.3
Compound (SMILES): CCOC(=O)c1cncn1[C@H](C)c1ccccc1
InChIKey: NPUKDXXFDDZOKR-LLVKDONJSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.29, ALogP 2.67, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
InChIKey: OVCDSSHSILBFBN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.87, ALogP 5.18, HBA 4, HBD 2, PSA 48.39, QED 0.6
Compound (SMILES): C#CCN(Cc1ccc2[nH]c(N)nc(=O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: LTKHPMDRMUCUEB-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: Inhibition of GAR transformylase isolated from murine lymphoma cell line L5178Y
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 477.48, ALogP 1.19, HBA 7, HBD 5, PSA 178.71, QED 0.27
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: WAFNZAURAWBNDZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.57, ALogP 6.21, HBA 4, HBD 1, PSA 56.79, QED 0.38
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)O
InChIKey: TXCGAZHTZHNUAI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 214.65, ALogP 2.58, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](CN2CCCC2)C1
InChIKey: HJUAKZYKCANOOZ-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.33, ALogP 2.91, HBA 4, HBD 0, PSA 53.09, QED 0.76
Compound (SMILES): CCN(CC)C(=O)N1CCN(C)CC1
InChIKey: RCKMWOKWVGPNJF-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 199.3, ALogP 0.7, HBA 2, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1
InChIKey: OPXLLQIJSORQAM-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.3, ALogP 2.97, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIKey: LPEPZBJOKDYZAD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.23, ALogP 4.15, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIKey: DCOPUUMXTXDBNB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.15, ALogP 4.36, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)O)c1C
InChIKey: HYYBABOKPJLUIN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of AKR1C1 (unknown origin)
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 241.29, ALogP 3.75, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12
InChIKey: ISFHAYSTHMVOJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 261.37, ALogP 3.92, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): O=C(O)c1ccccc1Nc1ccccc1
InChIKey: ZWJINEZUASEZBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans beta carbonic anhydrase Can2 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 213.24, ALogP 3.13, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(C(F)(F)F)noc12
InChIKey: TZBRFAASYWFUGK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity at LXR alpha as beta-lactamase transactivation in CHO cells
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 487.93, ALogP 6.64, HBA 5, HBD 1, PSA 72.56, QED 0.26
Compound (SMILES): OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: FBPFZTCFMRRESA-KVTDHHQDSA-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 182.17, ALogP -3.59, HBA 6, HBD 6, PSA 121.38, QED 0.26
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)O
InChIKey: WUILNKCFCLNXOK-CFBAGHHKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.55, ALogP 6.9, HBA 2, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): CC[C@@H]1Cc2cc(O)ccc2C2=C1c1ccc(O)cc1C[C@H]2CC
InChIKey: MASYAWHPJCQLSW-ZIAGYGMSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.43, ALogP 5.17, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): NCCCNCCCCNCCCN
InChIKey: PFNFFQXMRSDOHW-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 202.35, ALogP -0.36, HBA 4, HBD 4, PSA 76.1, QED 0.35
Compound (SMILES): C#CCN(C)Cc1ccccc1
InChIKey: DPWPWRLQFGFJFI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 159.23, ALogP 1.75, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(F)ccc(O)c2C1
InChIKey: FNKBVTBXFLSTPB-LBPRGKRZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 265.37, ALogP 3.51, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: NENPYTRHICXVCS-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/WSN/1933(H1N1)) neuraminidase H275Y mutant using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 284.36, ALogP 0.81, HBA 4, HBD 3, PSA 101.65, QED 0.67
Compound (SMILES): C[C@H](N)[C@H](O)c1ccc(O)c(O)c1
InChIKey: GEFQWZLICWMTKF-CDUCUWFYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 183.21, ALogP 0.48, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): CNC[C@H](O)c1ccc(O)c(O)c1
InChIKey: UCTWMZQNUQWSLP-VIFPVBQESA-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 183.21, ALogP 0.35, HBA 4, HBD 4, PSA 72.72, QED 0.51
Compound (SMILES): N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1
InChIKey: QYIYFLOTGYLRGG-GPCCPHFNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.81, ALogP 0.62, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1
InChIKey: FIAFUQMPZJWCLV-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924C3
Assay: Inhibition of NPP1 in Wistar rat C6 cells using [gamma-32P]ATP as substrate pretreated for 30 mins followed by substrate addition and measured after 90 mins by TLC analysis
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 1297.3
Compound (SMILES): CCOC(=O)c1cncn1[C@H](C)c1ccccc1
InChIKey: NPUKDXXFDDZOKR-LLVKDONJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.29, ALogP 2.67, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
InChIKey: OVCDSSHSILBFBN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 25999.8 nM (pChEMBL 4.579999923706055)
Descriptors: MW 355.87, ALogP 5.18, HBA 4, HBD 2, PSA 48.39, QED 0.6
Compound (SMILES): C#CCN(Cc1ccc2[nH]c(N)nc(=O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: LTKHPMDRMUCUEB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 477.48, ALogP 1.19, HBA 7, HBD 5, PSA 178.71, QED 0.27
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: WAFNZAURAWBNDZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.57, ALogP 6.21, HBA 4, HBD 1, PSA 56.79, QED 0.38
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)O
InChIKey: TXCGAZHTZHNUAI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 214.65, ALogP 2.58, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): CCN(CC)C(=O)N1CCN(C)CC1
InChIKey: RCKMWOKWVGPNJF-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 199.3, ALogP 0.7, HBA 2, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1
InChIKey: OPXLLQIJSORQAM-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.3, ALogP 2.97, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIKey: LPEPZBJOKDYZAD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 281.23, ALogP 4.15, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIKey: DCOPUUMXTXDBNB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.15, ALogP 4.36, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)O)c1C
InChIKey: HYYBABOKPJLUIN-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed C57BL/6 mouse bone marrow derived macrophages preincubated for 15 mins followed by addition of ATP and measured after 1 hr by ELISA
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 241.29, ALogP 3.75, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12
InChIKey: ISFHAYSTHMVOJR-UHFFFAOYSA-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 261.37, ALogP 3.92, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): O=C(O)c1ccccc1Nc1ccccc1
InChIKey: ZWJINEZUASEZBH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 by fluorimetric method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 213.24, ALogP 3.13, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(C(F)(F)F)noc12
InChIKey: TZBRFAASYWFUGK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Activity at LXR beta as beta-lactamase transactivation in CHO cells
Measurement: EC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 487.93, ALogP 6.64, HBA 5, HBD 1, PSA 72.56, QED 0.26
Compound (SMILES): OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: FBPFZTCFMRRESA-KVTDHHQDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.17, ALogP -3.59, HBA 6, HBD 6, PSA 121.38, QED 0.26
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)O
InChIKey: WUILNKCFCLNXOK-CFBAGHHKSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.55, ALogP 6.9, HBA 2, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): CC[C@@H]1Cc2cc(O)ccc2C2=C1c1ccc(O)cc1C[C@H]2CC
InChIKey: MASYAWHPJCQLSW-ZIAGYGMSSA-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 = 16481.6 nM (pChEMBL 4.78000020980835)
Descriptors: MW 320.43, ALogP 5.17, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): NCCCNCCCCNCCCN
InChIKey: PFNFFQXMRSDOHW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glycine-induced current response by whole cell voltage clamp method
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 202.35, ALogP -0.36, HBA 4, HBD 4, PSA 76.1, QED 0.35
Compound (SMILES): C#CCN(C)Cc1ccccc1
InChIKey: DPWPWRLQFGFJFI-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 membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 159.23, ALogP 1.75, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(F)ccc(O)c2C1
InChIKey: FNKBVTBXFLSTPB-LBPRGKRZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 265.37, ALogP 3.51, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: NENPYTRHICXVCS-YNEHKIRRSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbelliferyl-1-alpha-D-N-acetylneuramic acid sodium salt hydrate as substrate by fluorescence based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 284.36, ALogP 0.81, HBA 4, HBD 3, PSA 101.65, QED 0.67
Compound (SMILES): CNC[C@H](O)c1ccc(O)c(O)c1
InChIKey: UCTWMZQNUQWSLP-VIFPVBQESA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 183.21, ALogP 0.35, HBA 4, HBD 4, PSA 72.72, QED 0.51
Compound (SMILES): N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1
InChIKey: QYIYFLOTGYLRGG-GPCCPHFNSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.81, ALogP 0.62, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1
InChIKey: FIAFUQMPZJWCLV-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human membrane bound NPP1 using p-Nph-5'-TMP as substrate
Measurement: IC50 = 8670 nM (pChEMBL 5.059999942779541)
Descriptors: MW 1297.3
Compound (SMILES): CCOC(=O)c1cncn1[C@H](C)c1ccccc1
InChIKey: NPUKDXXFDDZOKR-LLVKDONJSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.29, ALogP 2.67, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
InChIKey: OVCDSSHSILBFBN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.87, ALogP 5.18, HBA 4, HBD 2, PSA 48.39, QED 0.6
Compound (SMILES): C#CCN(Cc1ccc2[nH]c(N)nc(=O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: LTKHPMDRMUCUEB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 477.48, ALogP 1.19, HBA 7, HBD 5, PSA 178.71, QED 0.27
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: WAFNZAURAWBNDZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.57, ALogP 6.21, HBA 4, HBD 1, PSA 56.79, QED 0.38
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)O
InChIKey: TXCGAZHTZHNUAI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 214.65, ALogP 2.58, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): CCN(CC)C(=O)N1CCN(C)CC1
InChIKey: RCKMWOKWVGPNJF-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 199.3, ALogP 0.7, HBA 2, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1
InChIKey: OPXLLQIJSORQAM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.3, ALogP 2.97, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIKey: LPEPZBJOKDYZAD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 281.23, ALogP 4.15, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIKey: DCOPUUMXTXDBNB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.15, ALogP 4.36, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)O)c1C
InChIKey: HYYBABOKPJLUIN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR in presence of DHF and NADPH by UV-vis spectrometry by Lineweaver-Burk plot analysis
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 241.29, ALogP 3.75, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12
InChIKey: ISFHAYSTHMVOJR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.37, ALogP 3.92, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): O=C(O)c1ccccc1Nc1ccccc1
InChIKey: ZWJINEZUASEZBH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 by fluorimetric method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 213.24, ALogP 3.13, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(C(F)(F)F)noc12
InChIKey: TZBRFAASYWFUGK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of PPAR alpha
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 487.93, ALogP 6.64, HBA 5, HBD 1, PSA 72.56, QED 0.26
Compound (SMILES): OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: FBPFZTCFMRRESA-KVTDHHQDSA-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 182.17, ALogP -3.59, HBA 6, HBD 6, PSA 121.38, QED 0.26
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)O
InChIKey: WUILNKCFCLNXOK-CFBAGHHKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.55, ALogP 6.9, HBA 2, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): CC[C@@H]1Cc2cc(O)ccc2C2=C1c1ccc(O)cc1C[C@H]2CC
InChIKey: MASYAWHPJCQLSW-ZIAGYGMSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.43, ALogP 5.17, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): NCCCNCCCCNCCCN
InChIKey: PFNFFQXMRSDOHW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of GluN2B receptor in rat spinal cord neurons assessed as increase in glycine-induced channel current by two electrode voltage clamp method
Measurement: EC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 202.35, ALogP -0.36, HBA 4, HBD 4, PSA 76.1, QED 0.35
Compound (SMILES): C#CCN(C)Cc1ccccc1
InChIKey: DPWPWRLQFGFJFI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 159.23, ALogP 1.75, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(F)ccc(O)c2C1
InChIKey: FNKBVTBXFLSTPB-LBPRGKRZSA-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 265.37, ALogP 3.51, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: NENPYTRHICXVCS-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/Anhui/1/2005(H5N1) Neuraminidase using MU-NANA as substrate preincubated for 5 to 15 mins followed by substrate addition and measured after 30 mins by fluorescence based assay relative to control
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 284.36, ALogP 0.81, HBA 4, HBD 3, PSA 101.65, QED 0.67
Compound (SMILES): CNC[C@H](O)c1ccc(O)c(O)c1
InChIKey: UCTWMZQNUQWSLP-VIFPVBQESA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 10999.9 nM (pChEMBL 4.960000038146973)
Descriptors: MW 183.21, ALogP 0.35, HBA 4, HBD 4, PSA 72.72, QED 0.51
Compound (SMILES): N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1
InChIKey: QYIYFLOTGYLRGG-GPCCPHFNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.81, ALogP 0.62, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1
InChIKey: FIAFUQMPZJWCLV-UHFFFAOYSA-N
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1297.3
Compound (SMILES): CCOC(=O)c1cncn1[C@H](C)c1ccccc1
InChIKey: NPUKDXXFDDZOKR-LLVKDONJSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.29, ALogP 2.67, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
InChIKey: OVCDSSHSILBFBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 12999.9 nM (pChEMBL 4.889999866485596)
Descriptors: MW 355.87, ALogP 5.18, HBA 4, HBD 2, PSA 48.39, QED 0.6
Compound (SMILES): C#CCN(Cc1ccc2[nH]c(N)nc(=O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: LTKHPMDRMUCUEB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 477.48, ALogP 1.19, HBA 7, HBD 5, PSA 178.71, QED 0.27
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: WAFNZAURAWBNDZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.57, ALogP 6.21, HBA 4, HBD 1, PSA 56.79, QED 0.38
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)O
InChIKey: TXCGAZHTZHNUAI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 214.65, ALogP 2.58, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): CCN(CC)C(=O)N1CCN(C)CC1
InChIKey: RCKMWOKWVGPNJF-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 199.3, ALogP 0.7, HBA 2, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1
InChIKey: OPXLLQIJSORQAM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.3, ALogP 2.97, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIKey: LPEPZBJOKDYZAD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of recombinant human N-terminal His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using all-trans-retinal as substrate incubated for 15 mins by HPLC method
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 281.23, ALogP 4.15, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIKey: DCOPUUMXTXDBNB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 296.15, ALogP 4.36, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)O)c1C
InChIKey: HYYBABOKPJLUIN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 241.29, ALogP 3.75, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12
InChIKey: ISFHAYSTHMVOJR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.37, ALogP 3.92, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): O=C(O)c1ccccc1Nc1ccccc1
InChIKey: ZWJINEZUASEZBH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 213.24, ALogP 3.13, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(C(F)(F)F)noc12
InChIKey: TZBRFAASYWFUGK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Inhibition of PPAR delta
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 487.93, ALogP 6.64, HBA 5, HBD 1, PSA 72.56, QED 0.26
Compound (SMILES): OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: FBPFZTCFMRRESA-KVTDHHQDSA-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 182.17, ALogP -3.59, HBA 6, HBD 6, PSA 121.38, QED 0.26
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)O
InChIKey: WUILNKCFCLNXOK-CFBAGHHKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.55, ALogP 6.9, HBA 2, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): CC[C@@H]1Cc2cc(O)ccc2C2=C1c1ccc(O)cc1C[C@H]2CC
InChIKey: MASYAWHPJCQLSW-ZIAGYGMSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.43, ALogP 5.17, HBA 2, HBD 2, PSA 40.46, QED 0.8