lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1
InChIKey: GOEMGAFJFRBGGG-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.43, ALogP 2.37, HBA 5, HBD 3, PSA 87.66, QED 0.57
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(C)cc1
InChIKey: BGGIEUCLTOKUIN-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 228.3, ALogP 2.18, HBA 4, HBD 2, PSA 77.82, QED 0.83
Compound (SMILES): CC(CN1c2ccccc2Sc2ccccc21)N(C)C
InChIKey: PWWVAXIEGOYWEE-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 284.43, ALogP 4.24, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: OIGNJSKKLXVSLS-VWUMJDOOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 360.45, ALogP 1.56, HBA 5, HBD 3, PSA 94.83, QED 0.69
Compound (SMILES): CC(CN(C)C)CN1c2ccccc2CCc2ccccc21
InChIKey: ZSCDBOWYZJWBIY-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 294.44, ALogP 4.12, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1
InChIKey: VHYCDWMUTMEGQY-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.45, ALogP 2.37, HBA 5, HBD 2, PSA 59.95, QED 0.58
Compound (SMILES): Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
InChIKey: JOFWLTCLBGQGBO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.22, ALogP 4.23, HBA 4, HBD 0, PSA 43.07, QED 0.66
Compound (SMILES): O=C(O)CCCCO/N=C(/c1cccnc1)c1cccc(C(F)(F)F)c1
InChIKey: GLLPUTYLZIKEGF-HAVVHWLPSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 366.34, ALogP 4.12, HBA 4, HBD 1, PSA 71.78, QED 0.43
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Br)cc(Br)c1O
InChIKey: VYKKDKFTDMVOBU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 439.02, ALogP 5.19, HBA 2, HBD 2, PSA 49.33, QED 0.68
Compound (SMILES): Nc1cc(Cl)c(N=C2NCCN2)c(Cl)c1
InChIKey: IEJXVRYNEISIKR-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 245.11, ALogP 1.76, HBA 2, HBD 3, PSA 62.44, QED 0.66
Compound (SMILES): Cc1nc(N)nc(N)c1Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: GKTPXBIOBMWSEO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro antimalarial activity against Plasmodium falciparum Csl-2 triple DHFR mutant (C59R/S108N/I164L) relative to trimethoprim
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 426.52, ALogP 4.7, HBA 6, HBD 2, PSA 96.28, QED 0.42
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: OIJXLIIMXHRJJH-KNLIIKEYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Inhibition of 0.5 nM [3H]- Bremazocine binding to Opioid receptor mu 1 of bovine striatum membrane
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 425.57, ALogP 3.39, HBA 5, HBD 2, PSA 62.16, QED 0.77
Compound (SMILES): CCCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1
InChIKey: PYIOFTJOOJKVOH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108N I164L DHFR)
Measurement: Ki = 105.6 nM (pChEMBL 6.980000019073486)
Descriptors: MW 454.53, ALogP 3.63, HBA 9, HBD 2, PSA 123.97, QED 0.45
Compound (SMILES): CCOC(=O)C1C(OC(c2ccc(F)cc2)c2ccc(F)cc2)CC2CCC1N2C
InChIKey: FRGNNZYHLRTEQP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to displace [3H]citalopram radioligand, for the Serotonin transporter in rat brain
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 415.48, ALogP 4.49, HBA 4, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): CCc1nc(N)nc(N)c1Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: GQKDSOZCAWADSW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)
Measurement: Ki = 204.7 nM (pChEMBL 6.690000057220459)
Descriptors: MW 440.55, ALogP 4.95, HBA 6, HBD 2, PSA 96.28, QED 0.38
Compound (SMILES): Nc1ncc(Cc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)c(N)n1
InChIKey: KYJSISOHUNITEJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)
Measurement: Ki = 2454 nM (pChEMBL 5.610000133514404)
Descriptors: MW 412.49, ALogP 4.39, HBA 6, HBD 2, PSA 96.28, QED 0.45
Compound (SMILES): CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: WFNAKBGANONZEQ-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 = 15774.3 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.83, ALogP 3.68, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): CCCCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1
InChIKey: ITNJOKSWZGBZMF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro antimalarial activity against Plasmodium falciparum Csl-2 triple DHFR mutant (C59R/S108N/I164L)/
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 468.55, ALogP 4.02, HBA 9, HBD 2, PSA 123.97, QED 0.38
Compound (SMILES): CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: UVKZSORBKUEBAZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: DRUGMATRIX: Alpha-1D adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: IC50 = 1215 nM (pChEMBL 5.920000076293945)
Descriptors: MW 266.39, ALogP 3.02, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2NC1
InChIKey: SUXLVXOMPKZBOV-CXAGYDPISA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of dopamine D1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 2.56, HBA 2, HBD 2, PSA 48.13, QED 0.92
Compound (SMILES): OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1
InChIKey: KOHIRBRYDXPAMZ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of fast sodium current (INa) in HEK293 cells transfected with human Nav1.5 measured using IonWorks Quattro automated patch clamp platform
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 405.44, ALogP 2.36, HBA 5, HBD 3, PSA 70.95, QED 0.69
Compound (SMILES): C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12
InChIKey: VHRSUDSXCMQTMA-PJHHCJLFSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.48, ALogP 1.8, HBA 5, HBD 3, PSA 94.83, QED 0.69
Compound (SMILES): CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: USSIQXCVUWKGNF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory concentration against potassium channel HERG
Measurement: IC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 309.45, ALogP 4.29, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIKey: DJBNUMBKLMJRSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.35, ALogP 3.44, HBA 4, HBD 2, PSA 59.59, QED 0.67
Compound (SMILES): Clc1cccc(Cl)c1NC1=NCCN1
InChIKey: GJSURZIOUXUGAL-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 230.1, ALogP 2.36, HBA 3, HBD 2, PSA 36.42, QED 0.78
Compound (SMILES): CN1CCN2c3ncccc3Cc3ccccc3C2C1
InChIKey: RONZAEMNMFQXRA-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of [3H]rauwolscine binding to Alpha-2A adrenergic receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 265.36, ALogP 2.48, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIKey: DDLIGBOFAVUZHB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein, human L-MDR1 expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.77, ALogP 4.32, HBA 3, HBD 0, PSA 30.18, QED 0.65
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1
InChIKey: UZYFAUNKCDIOLM-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)
Measurement: Ki = 119.3 nM (pChEMBL 6.920000076293945)
Descriptors: MW 440.5, ALogP 3.24, HBA 9, HBD 2, PSA 123.97, QED 0.49
Compound (SMILES): COc1cc(COc2ccc(Cc3cnc(N)nc3N)cc2)cc(OC)c1OC
InChIKey: SRRHFFKTDUUDHJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)
Measurement: Ki = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 396.45, ALogP 2.84, HBA 8, HBD 2, PSA 114.74, QED 0.6
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC
InChIKey: GUJRSXAPGDDABA-NSHDSACASA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.28, ALogP 2.68, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIKey: BRUQQQPBMZOVGD-XFKAJCMBSA-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 315.37, ALogP 1.05, HBA 5, HBD 1, PSA 59, QED 0.84
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist effect on transcriptional activation in T47D cells expressing estrogen receptor alpha
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): CN(C)CCOC(c1ccccc1)c1ccccc1
InChIKey: ZZVUWRFHKOJYTH-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 255.36, ALogP 3.35, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1
InChIKey: GGCSSNBKKAUURC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) (Digoxin: 5 uM) in Caco-2 cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 386.56, ALogP 4.21, HBA 4, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2
InChIKey: ASUTZQLVASHGKV-JDFRZJQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 287.36, ALogP 1.85, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): NC12CC3CC(CC(C3)C1)C2
InChIKey: DKNWSYNQZKUICI-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Inhibition of Influenza A virus (A/Udorn/72) wild type matrix protein 2 expressed in xenopus oocytes after 2 mins by two-electrode voltage clamp assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 151.25, ALogP 1.91, HBA 1, HBD 1, PSA 26.02, QED 0.56
Compound (SMILES): Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIKey: VREFGVBLTWBCJP-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.77, ALogP 3.58, HBA 4, HBD 0, PSA 43.07, QED 0.69
Compound (SMILES): Nc1ccccn1
InChIKey: ICSNLGPSRYBMBD-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 94.12, ALogP 0.66, HBA 2, HBD 1, PSA 38.91, QED 0.51
Compound (SMILES): O=C(O)[C@H]1C[C@@H](CP(=O)(O)O)CCN1
InChIKey: LPMRCCNDNGONCD-NTSWFWBYSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 223.16, ALogP -0.38, HBA 3, HBD 4, PSA 106.86, QED 0.49
Compound (SMILES): CNCCCC12CCC(c3ccccc31)c1ccccc12
InChIKey: QSLMDECMDJKHMQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.41, ALogP 4.21, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(Br)cc1CO
InChIKey: CHLYWPGOYPDIPF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro binding affinity against monoamine transporter NET (norepinephrine transporter) in LLC-PK1 cell membranes.
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 352.3, ALogP 4.15, HBA 3, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): Oc1nc2cc(Cl)c(Cl)cc2nc1O
InChIKey: AVBSIKMUAFYZAV-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 231.04, ALogP 2.35, HBA 4, HBD 2, PSA 66.24, QED 0.73
Compound (SMILES): O=C(O)P(=O)(O)O
InChIKey: ZJAOAACCNHFJAH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 reverse transcriptase p66/p51-polypurine tract primer complex in absence of Mg2+ ions by band shift assay
Measurement: Kd = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 126, ALogP -0.16, HBA 2, HBD 3, PSA 94.83, QED 0.42
Compound (SMILES): Oc1nc2cc(Cl)cc(Cl)c2nc1O
InChIKey: DBSHFABBWSZJLZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 231.04, ALogP 2.35, HBA 4, HBD 2, PSA 66.24, QED 0.73
Compound (SMILES): CC(=O)OCC[N+](C)(C)C
InChIKey: OIPILFWXSMYKGL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Partial agonist activity at human 2:3 alpha4beta2 nAChR expressed in Xenopus laevis oocytes after 1 min by two electrode voltage clamp technique
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 146.21, ALogP 0.26, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccccc1
InChIKey: XREDUPOVEQDQQS-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 214.27, ALogP 1.87, HBA 4, HBD 2, PSA 77.82, QED 0.8
Compound (SMILES): COc1ccc(CCCc2nc(N)nc(N)c2-c2cccc(Cl)c2)cc1
InChIKey: NGXOWQSZWYMAKV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 368.87, ALogP 4.15, HBA 5, HBD 2, PSA 87.05, QED 0.68
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1ccccc1
InChIKey: QBQZTCRZECEEGK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro antimalarial activity against Plasmodium falciparum K1CB1 double DHFR mutation (C59R/S108N) relative to trimethoprim
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 350.42, ALogP 3.21, HBA 6, HBD 2, PSA 96.28, QED 0.68
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)ccc1OCCCc1ccccc1
InChIKey: IJXHTJRYJGZEDE-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)
Measurement: Ki = 1122.8 nM (pChEMBL 5.949999809265137)
Descriptors: MW 364.45, ALogP 3.25, HBA 6, HBD 2, PSA 96.28, QED 0.6
Compound (SMILES): Nc1nc(N)c(-c2cccc(Cl)c2)c(CCOCCCOc2ccccc2)n1
InChIKey: CRGQDUYGPMHVEY-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase C59R+S108N/I164L (Csl-2) mutant
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 398.89, ALogP 3.99, HBA 6, HBD 2, PSA 96.28, QED 0.53
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCO
InChIKey: VAOCPAMSLUNLGC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 171.16, ALogP 0.09, HBA 5, HBD 1, PSA 81.19, QED 0.52
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1
InChIKey: PXLPCZJACKUXGP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 283.16, ALogP 3.18, HBA 4, HBD 2, PSA 77.82, QED 0.89
Compound (SMILES): CCc1nc(N)nc(N)c1-c1cccc(Cl)c1
InChIKey: KYIIICAIZHTXJE-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 248.72, ALogP 2.52, HBA 4, HBD 2, PSA 77.82, QED 0.86
Compound (SMILES): CCCCCCc1nc(N)nc(N)c1-c1ccccc1
InChIKey: DBCDYKFZHWOABJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase CN51I/C59R/S108N/I164L (V1/S) mutant
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 270.38, ALogP 3.43, HBA 4, HBD 2, PSA 77.82, QED 0.79
Compound (SMILES): COC(=O)CCCc1nc(N)nc(N)c1-c1ccccc1
InChIKey: CSSVOQROYPHQPU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 286.33, ALogP 1.8, HBA 6, HBD 2, PSA 104.12, QED 0.81
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](/C=C/[C@H]3CCC[C@H](C)N3C)[C@@H]12
InChIKey: FMPNFDSPHNUFOS-LPJDIUFZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Dissociation constant for the blocking of cardiac muscarinic M2 receptor was reported.
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 345.53, ALogP 4.42, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): CC(C)OC(=O)C1C(OC(c2ccc(F)cc2)c2ccc(F)cc2)CC2CCC1N2C
InChIKey: VQGZQBKAHKWBNQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to displace [3H]citalopram radioligand, for the Serotonin transporter in rat brain
Measurement: Ki = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 429.51, ALogP 4.87, HBA 4, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): CN1C2CCC1C(C(=O)OCc1ccccc1)C(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: DCRIIMMZVJPZAH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to displace [3H]citalopram radioligand, for the Serotonin transporter in rat brain
Measurement: Ki = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 477.55, ALogP 5.67, HBA 4, HBD 0, PSA 38.77, QED 0.41
Compound (SMILES): Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCc2ccccc2)n1
InChIKey: CZDYZPVAAIFLQU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase C59R+S108N/I164L (Csl-2) mutant
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 338.84, ALogP 4.14, HBA 4, HBD 2, PSA 77.82, QED 0.73
Compound (SMILES): COC(=O)CCCc1nc(N)nc(N)c1-c1cccc(Cl)c1
InChIKey: NKROAACUFYYULW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 320.78, ALogP 2.46, HBA 6, HBD 2, PSA 104.12, QED 0.82
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1
InChIKey: JGBQPWLBLRDKLQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 426.47, ALogP 2.85, HBA 9, HBD 2, PSA 123.97, QED 0.53
Compound (SMILES): Nc1nc(N)c(-c2ccc(Cl)cc2)c(CCCc2ccccc2)n1
InChIKey: PEDYEMSEQIYDBQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 338.84, ALogP 4.14, HBA 4, HBD 2, PSA 77.82, QED 0.73
Compound (SMILES): COC(=O)CCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
InChIKey: OFMFFFWVDNFWHA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 320.78, ALogP 2.46, HBA 6, HBD 2, PSA 104.12, QED 0.82
Compound (SMILES): Cc1nc(N)nc(N)c1-c1cccc(Cl)c1
InChIKey: KUJZZRQOOOVVCJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 234.69, ALogP 2.27, HBA 4, HBD 2, PSA 77.82, QED 0.79
Compound (SMILES): Nc1ncc(-c2cccc(Cl)c2)c(N)n1
InChIKey: QUIKQBNBFYGSQZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against Plasmodium falciparum dihydrofolate reductase
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 220.66, ALogP 1.96, HBA 4, HBD 2, PSA 77.82, QED 0.77
Compound (SMILES): COc1ccc2c(OC)c3ccoc3nc2c1OC
InChIKey: SLSIBLKBHNKZTB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 259.26, ALogP 3.01, HBA 5, HBD 0, PSA 53.72, QED 0.72
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCc1ccccc1
InChIKey: NEBFMAAUKXSAAC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver Dihydrofolate reductase.
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 366.42, ALogP 2.83, HBA 7, HBD 2, PSA 105.51, QED 0.66
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)OCO2
InChIKey: PHDBSFMHZZSTHJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 258.28, ALogP 1.6, HBA 6, HBD 2, PSA 96.28, QED 0.85
Compound (SMILES): Nc1nc(N)c(-c2ccccc2)c(CCCc2ccccc2)n1
InChIKey: WOPXWVPFQVTEFR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 304.4, ALogP 3.48, HBA 4, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)ccc1OCc1ccccc1
InChIKey: KRZXDTYOZAQOGL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro antimalarial activity against Plasmodium falciparum Csl-2 triple DHFR mutant (C59R/S108N/I164L)/
Measurement: IC50 = 25610 nM (pChEMBL 4.590000152587891)
Descriptors: MW 336.4, ALogP 2.82, HBA 6, HBD 2, PSA 96.28, QED 0.72
Compound (SMILES): Cc1ccc(Sc2ccccc2CN(C)C)c(N)c1
InChIKey: UABIXNSHHIMZEP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro displacement of [3H]nisoxetine from human norepinephrine transporter expressed in HEK293 cells
Measurement: Ki = 320.4 nM (pChEMBL 6.489999771118164)
Descriptors: MW 272.42, ALogP 3.79, HBA 3, HBD 1, PSA 29.26, QED 0.86
Compound (SMILES): CNCCCC1c2ccccc2C=Cc2ccccc21
InChIKey: BWPIARFWQZKAIA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 263.38, ALogP 4.3, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CN(C)CCC=C1c2ccccc2C=Cc2ccccc21
InChIKey: JURKNVYFZMSNLP-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 275.4, ALogP 4.55, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): C(=N/NC1=NCCN1)\c1c2ccccc2c(/C=N/NC2=NCCN2)c2ccccc12
InChIKey: NJSMWLQOCQIOPE-OCHFTUDZSA-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 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 398.47, ALogP 1.76, HBA 8, HBD 4, PSA 97.56, QED 0.31
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(I)cc1N
InChIKey: KPKLDBBNSFWOFA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]-GBR-12,935 binding to dopamine transporter (DAT) of rat striatal membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 384.29, ALogP 4.09, HBA 3, HBD 1, PSA 29.26, QED 0.64
Compound (SMILES): O=c1n(CCCC2CCCC2)nnn1-c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: GCRTUWDFTYDUFB-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Inhibitory activity against cloned human Beta-2 adrenergic receptor in the presence of [125I]iodocyanopindolol in CHO cells by receptor binding assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 591.74, ALogP 3.46, HBA 10, HBD 3, PSA 144.03, QED 0.19
Compound (SMILES): S=P(N1CC1)(N1CC1)N1CC1
InChIKey: FOCVUCIESVLUNU-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Mechanism based inhibition of human cytochrome P450 2B6 measured by bupropion hydroxylation using human liver microsomes
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 189.22, ALogP 0.16, HBA 1, HBD 0, PSA 9.03, QED 0.46
Compound (SMILES): CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIKey: YMTINGFKWWXKFG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity for murine PPAR alpha receptor in transcriptional activation assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 360.84, ALogP 4.68, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: ZVWYSDIQMZGYAI-AJNGGQMLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 602.67, ALogP -3.55, HBA 9, HBD 9, PSA 284.5, QED 0.07
Compound (SMILES): CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1
InChIKey: TYZROVQLWOKYKF-ZDUSSCGKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 337.35, ALogP 1.12, HBA 5, HBD 1, PSA 71.11, QED 0.89
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: URCPIVZAKGXXGX-LFENUTDDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of rat Nicotinic acetylcholine receptor alpha3-beta2 expressed in Xenopus Oocytes
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 1712.9
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(S)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: VHZCCIRHQVLGCE-TVASZCQJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of rat Nicotinic acetylcholine receptor alpha3-beta2 expressed in Xenopus Oocytes
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1642.95
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: LWNGMKLDKMJZNX-KFWUOWAJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of rat Nicotinic acetylcholine receptor alpha3-beta2 expressed in Xenopus Oocytes
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1769.95
Compound (SMILES): C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H]1CCCN1C(=O)[C@H](CC1=CNCN1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: ODBFYWHWXWJPCA-VXQKWGFBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of rat Nicotinic acetylcholine receptor alpha3-beta2 expressed in Xenopus Oocytes
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 1586.78
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)O
InChIKey: WOTXBFGWYQHVLY-LFENUTDDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of rat Nicotinic acetylcholine receptor alpha3-beta2 expressed in Xenopus Oocytes
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 1713.88
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: AILIMXLQDAOMKD-RYWOIVIGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of rat Nicotinic acetylcholine receptor alpha3-beta2 expressed in Xenopus Oocytes
Measurement: IC50 = 5.84 nM (pChEMBL 8.229999542236328)
Descriptors: MW 1598.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CS)C(N)=O
InChIKey: UCMCIMRDJCGRNT-KLMBZYLCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta2
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1613.86
Compound (SMILES): CN1CCCC1c1cccnc1
InChIKey: SNICXCGAKADSCV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Binding to Nicotinic Receptor Subtypes: The binding of a group of compounds mentioned above were tested for their affinity at different nAChR subtypes, specifically the α4β2, the α3β4 and α7. The protocol for these tests is set out below, and the results are provided at Table 1 below. Binding to Heterologously Expressed_α4β2 and α3β4 Human SubtypesHEK 293 cells were grown in Dulbecco's modified Eagle medium supplemented with 10% fetal bovine serum, 1% L-Glutamine, 100 units/ml penicillin G, and 100 μg/streptomycin in a humidified atmosphere containing 10% CO2. The cDNAs encoding α3 and β4 or α4 and β2 (were transfected into the HEK 293 cells at 30% confluency). The cell transfections were carried out in 100 mm Petri dishes using 30 μL of JetPEI (Polypus, France) (1 mg/ml, pH 7.2) and 3 μg of each cDNA. After 24 h transfection, the cells were collected, washed with PBS by centrifugation, and used for binding analysis.[3H]-epibatidine saturation binding experiments to HEK transfected α3β4 or α4β2 receptors were performed by means of overnight incubation at 4° C. at concentrations ranging from 0.005 to 1 nM in a buffer containing 50 mM Tris-HCl, pH 7, 150 mM NaCl, 5 mM KCl, 1 mM MgCl2, 2.5 mM CaCl2and 2 mg/ml BSA, in the presence (aspecific binding) or absence (total binding) of 100 nM cold epibatidine. Specific ligand binding was defined as total binding minus the binding in the presence of 100 nM cold epibatidine.
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1cccc(F)c1
InChIKey: LMFGOELGOHYQNF-UWJYYQICSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 468.53, ALogP 2.69, HBA 5, HBD 3, PSA 111.63, QED 0.52
Compound (SMILES): COc1cccc(Oc2cc(Cn3ccnc3)ccc2C#N)c1OC
InChIKey: KISBCVMWQAXCRV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Displacement of radiolabeled FTI from Farnesyltransferase in cultured v-Ha-ras-transformed RAT1 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 335.36, ALogP 3.61, HBA 6, HBD 0, PSA 69.3, QED 0.69
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: ZVWYSDIQMZGYAI-AJNGGQMLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 602.67, ALogP -3.55, HBA 9, HBD 9, PSA 284.5, QED 0.07
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: URCPIVZAKGXXGX-LFENUTDDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of rat Nicotinic acetylcholine receptor alpha3-beta2 expressed in Xenopus Oocytes
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1712.9
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CS)C(N)=O
InChIKey: UCMCIMRDJCGRNT-KLMBZYLCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha4-beta2
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1613.86
Compound (SMILES): CN1CC[C@H]2CCc3ncccc3[C@H]21
InChIKey: IWIBAQWOZHPVCE-SKDRFNHKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]nicotine binding to alpha4-beta2 nicotinic acetylcholine receptor of rat brain membrane
Measurement: Ki = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 188.27, ALogP 2.02, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): CN1CC[C@H]2CCc3c(ccc[n+]3[BH2-]C#N)[C@H]21
InChIKey: ZYFUAZWXNZFQOD-MFKMUULPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]nicotine binding to rat alpha4-beta2 nicotinic acetylcholine receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 227.12
Compound (SMILES): Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIKey: VREFGVBLTWBCJP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 308.77, ALogP 3.58, HBA 4, HBD 0, PSA 43.07, QED 0.69
Compound (SMILES): CN1CC[C@@H]2CCc3ccncc3[C@@H]21
InChIKey: ZZGFWRKTYORFQP-CMPLNLGQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]nicotine binding to alpha4-beta2 nicotinic acetylcholine receptor of rat brain membrane
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 188.27, ALogP 2.02, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): CN1CC[C@@H]2CCc3cc[n+]([BH2-]C#N)cc3[C@@H]21
InChIKey: RMZBFAYJNSPNBO-WCQYABFASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]nicotine binding to alpha4-beta2 nicotinic acetylcholine receptor of rat brain membrane
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 227.12
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+]([BH2-]C#N)c1
InChIKey: SSJYJFFFLMEYNY-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Effective concentration against rat alpha3-beta4 nicotinic acetylcholine receptor
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 201.08
Compound (SMILES): Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIKey: VREFGVBLTWBCJP-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 308.77, ALogP 3.58, HBA 4, HBD 0, PSA 43.07, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CS)C(N)=O
InChIKey: UCMCIMRDJCGRNT-KLMBZYLCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of rat Nicotinic acetylcholine receptor alpha3-beta2 expressed in Xenopus Oocytes
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1613.86
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+]([BH2-]C#N)c1
InChIKey: SSJYJFFFLMEYNY-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]nicotine binding to alpha4-beta2 nicotinic acetylcholine receptor of rat brain membrane
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 201.08
Compound (SMILES): Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIKey: VREFGVBLTWBCJP-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 308.77, ALogP 3.58, HBA 4, HBD 0, PSA 43.07, QED 0.69
Compound (SMILES): Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIKey: VREFGVBLTWBCJP-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 308.77, ALogP 3.58, HBA 4, HBD 0, PSA 43.07, QED 0.69