lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChIKey: QPCDCPDFJACHGM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 393.35, ALogP -2.68, HBA 8, HBD 5, PSA 196.22, QED 0.18
Compound (SMILES): CCCCCCNC(=O)Oc1ccc2c(c1)[C@@H]1CCN(CCC)C1C2
InChIKey: LKLDMKAWSUSARS-LROBGIAVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human AchE (Acetylcholinesterase)
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 344.5, ALogP 4.48, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): COc1ccc(CCN(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(OC)c(OCc3ccccc3)c(OC)c2)C(=O)C2CCNCC2)cc1
InChIKey: JULKXNJNDXUFKZ-ZPGRZCPFSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory activity against plasmepsin-2
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 695.86, ALogP 5.06, HBA 8, HBD 3, PSA 118.59, QED 0.14
Compound (SMILES): COc1ccc(CCN(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)COc2cccc(Cl)c2)C(=O)C2CCNCC2)cc1
InChIKey: ZQABXXSHOAVMAW-CONSDPRKSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory activity against plasmepsin-2
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 594.15, ALogP 3.89, HBA 6, HBD 3, PSA 100.13, QED 0.26
Compound (SMILES): COc1ccc(CCN(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)COc2cccc(Cl)c2)C(=O)C2CCN(C)CC2)cc1
InChIKey: LWVIQLICDZHOEY-ACHIHNKUSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory activity against plasmepsin-2
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 608.18, ALogP 4.23, HBA 6, HBD 2, PSA 91.34, QED 0.29
Compound (SMILES): COc1ccccc1C(=O)/C=C/c1ccccc1
InChIKey: GDJKIXHMSLEBEP-VAWYXSNFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 238.29, ALogP 3.59, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): CN1C(=O)CN=C(c2ccc(Cl)cc2)c2cc(Cl)ccc21
InChIKey: PUMYFTJOWAJIKF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity constant for Benzodiazepine receptor in rat C6 glioma cells
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.19, ALogP 3.81, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): CCCC(=O)OC1=C(c2ccc(OC)cc2)Sc2ccccc2-n2cccc21
InChIKey: WSCWSHLNWYHRLH-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Ability to inhibit [3H]nitrendipine binding to the L-type calcium channel receptor(CCR) in rat heart homogenate.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 391.49, ALogP 5.76, HBA 5, HBD 0, PSA 40.46, QED 0.52
Compound (SMILES): CN(C)C(=O)OC1=C(c2ccccc2)Sc2ccccc2-n2cccc21
InChIKey: FGXDSIINDRBSII-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.45, ALogP 5.11, HBA 4, HBD 0, PSA 34.47, QED 0.64
Compound (SMILES): CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(OS(N)(=O)=O)cc1)c1ccccc1
InChIKey: NSDNSKZEYQJJAH-OCEACIFDSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of sulfatase (unknown origin)
Measurement: Ki = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 466.6, ALogP 4.58, HBA 5, HBD 1, PSA 81.86, QED 0.44
Compound (SMILES): COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN(CCc2ccc3c(c2)OCO3)C(=O)C2CCN(C(C)=O)CC2)cc(OC)c1OCc1ccccc1
InChIKey: TVHPSMGZMVWCMG-ZPGRZCPFSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory activity against plasmepsin-2
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 751.88, ALogP 5.04, HBA 9, HBD 2, PSA 136.1, QED 0.16
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(COC(=O)NCCCN3CCN(C(=O)CNCCCOc4cccc(CN5CCCCC5)c4)CC3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: UDDWANBKNNHWRB-DXQCBLCSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 872.08, ALogP 5.45, HBA 10, HBD 4, PSA 160.18, QED 0.1
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(COC(=O)NCCN3CCN(C(=O)CNCCCOc4cccc(CN5CCCCC5)c4)CC3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: MCNFWRDFEGILPS-GWHBCOKCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 858.06, ALogP 5.06, HBA 10, HBD 4, PSA 160.18, QED 0.11
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(COc3ccc(F)cc3)no2)cc1
InChIKey: VUBVDTJIMAQHEL-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to recombinant human beta-1 adrenergic receptor expressed in CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 589.65, ALogP 4.52, HBA 9, HBD 3, PSA 139.47, QED 0.17
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(Cc3ccc(F)c(F)c3)no2)cc1
InChIKey: OMHTUKCBMNBXBB-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to recombinant human beta-1 adrenergic receptor expressed in CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 591.64, ALogP 4.67, HBA 8, HBD 3, PSA 130.24, QED 0.18
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(Cc3ccc(F)cc3)no2)cc1
InChIKey: UTZXUJPJYMGIIJ-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to recombinant human beta-1 adrenergic receptor expressed in CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 573.65, ALogP 4.53, HBA 8, HBD 3, PSA 130.24, QED 0.19
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)c1cc(Br)cc2c(=O)cc(-c3ccc(OCc4ccc5ccccc5n4)cc3)oc12
InChIKey: KYKXFOAWVGPIOD-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro affinity for CysLT1 receptors on guinea pig lung membranes, measured by displacement of [3H]LTD4.
Measurement: Kd = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 641.5, ALogP 6.47, HBA 7, HBD 1, PSA 115.57, QED 0.21
Compound (SMILES): CNC(=O)NC(c1ccc(F)cc1)c1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: DVYQAZHFWGJCRQ-XLTVJXRZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to recombinant human beta-1 adrenergic receptor expressed in CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 645.72, ALogP 3.96, HBA 9, HBD 5, PSA 171.37, QED 0.12
Compound (SMILES): NC(c1ccc(F)cc1)c1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: UZBJSCQYHBNMEV-MBMZGMDYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to recombinant human beta-1 adrenergic receptor expressed in CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 588.66, ALogP 3.99, HBA 9, HBD 4, PSA 156.26, QED 0.16
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3ccc(F)cc3)n2)cc1
InChIKey: MLCHPVHJKNLRMJ-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to recombinant human beta-1 adrenergic receptor expressed in CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 573.65, ALogP 4.53, HBA 8, HBD 3, PSA 130.24, QED 0.19
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(C)c1=O
InChIKey: JHUUOKWXDAVQFO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by the displacement of [3H]cyclohexyladenosine (CHA).
Measurement: Ki = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 276.34, ALogP 1.49, HBA 5, HBD 1, PSA 72.68, QED 0.92
Compound (SMILES): CCCCCCCCCCCCOc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
InChIKey: DZGNXPPJTWZZQT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 401.6, ALogP 5.17, HBA 6, HBD 2, PSA 89.23, QED 0.45
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCc2ccc3c(c2)OCO3)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CNc2cccc(Cl)c2)CC1
InChIKey: QYNGMKLMUCFWOW-CONSDPRKSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory activity against plasmepsin-2
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 649.19, ALogP 3.9, HBA 7, HBD 3, PSA 120.44, QED 0.26
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)cn2Cc1ccccc1
InChIKey: NCLGVWVXAVALGO-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding Affinity (pKi) towards human Melatonin receptor type 1B
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 322.41, ALogP 3.38, HBA 3, HBD 1, PSA 43.26, QED 0.76
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)cn2-c1ccccc1
InChIKey: MHWIVZQVAFEKPP-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding Affinity (pKi) towards human Melatonin receptor type 1B
Measurement: Ki = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 308.38, ALogP 3.32, HBA 3, HBD 1, PSA 43.26, QED 0.79
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)cn2C
InChIKey: GSMWHFKFNGUYRN-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of QR2 (unknown origin) using MTT and NMeH as substrates
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 246.31, ALogP 1.87, HBA 3, HBD 1, PSA 43.26, QED 0.89
Compound (SMILES): CCCn1c(=O)c2nc(CCc3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: CIDAIWBSWSWBOW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor from guinea pig forebrain membranes, using N6-[3H]cyclohexyladenosine as radioligand.
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 340.43, ALogP 2.49, HBA 5, HBD 1, PSA 72.68, QED 0.72
Compound (SMILES): N=C(N)N/N=C/c1ccc2ccccc2c1
InChIKey: BMWOBKCWJKMUAZ-OVCLIPMQSA-N
Target: Envelope glycoprotein gp70 (SINGLE PROTEIN), Mouse mammary tumor virus (strain GR) (MMTV)
UniProt: P03374
Assay: Inhibition of estradiol-induced coactivator peptide SRC1 binding to estrogen receptor alpha expressed in human HEC1 cells after 24 hrs by luciferase based mammalian two-hybrid assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 212.26, ALogP 1.66, HBA 2, HBD 3, PSA 74.26, QED 0.4
Compound (SMILES): N=C(N)N/N=C/c1cccc2ccccc12
InChIKey: NVHWNXLYJMDMAD-OVCLIPMQSA-N
Target: Envelope glycoprotein gp70 (SINGLE PROTEIN), Mouse mammary tumor virus (strain GR) (MMTV)
UniProt: P03374
Assay: Inhibition of estradiol-induced coactivator peptide SRC1 binding to estrogen receptor alpha expressed in human HEC1 cells after 24 hrs by luciferase based mammalian two-hybrid assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 212.26, ALogP 1.66, HBA 2, HBD 3, PSA 74.26, QED 0.4
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)/C=C/c1cccnc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GSMDQCNNWLNPSR-XBVLGBTFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 604.76, ALogP 1.51, HBA 6, HBD 7, PSA 205.18, QED 0.07
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccccc12
InChIKey: NVUGEQAEQJTCIX-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 202.26, ALogP 1.85, HBA 1, HBD 2, PSA 44.89, QED 0.78
Compound (SMILES): CCC(=O)NC1Cc2ccccc2C(c2ccccc2)C1
InChIKey: RCYLUNPFECYGDW-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of 2-[125I]iodomelatonin binding to human melatonin receptor MT2 expressed in NIH3T3 rat fibroblast cells
Measurement: Ki = 0.01585 nM (pChEMBL 10.800000190734863)
Descriptors: MW 279.38, ALogP 3.66, HBA 1, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): CCCn1c(=O)c2nc(-c3cccs3)[nH]c2n(CCC)c1=O
InChIKey: PQZQXCPOCQBALR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM [3H]N-6-(phenylisopropyl)adenosine to adenosine A1 receptor in rat cortical membranes
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 318.4, ALogP 2.43, HBA 6, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): O=C(O)c1cccc2c(=O)cc(-c3ccc(OCc4ccc5ccccc5n4)cc3)oc12
InChIKey: CPQMZGGGIONSEK-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro affinity for CysLT1 receptors on guinea pig lung membranes, measured by displacement of [3H]LTD4.
Measurement: Kd = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 423.42, ALogP 5.29, HBA 5, HBD 1, PSA 89.63, QED 0.41
Compound (SMILES): O=C1c2cccn2-c2ccccc2SC1c1ccccc1
InChIKey: NZZPYZUATMBWAV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was tested for Inhibition of HIV-1 RT activity.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 291.38, ALogP 4.51, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccccn1
InChIKey: UYYLCENCUQKANA-MDZDMXLPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 209.25, ALogP 2.98, HBA 2, HBD 0, PSA 29.96, QED 0.57
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3cccc(OC(F)(F)F)c3)n2)cc1
InChIKey: CMXGMUBAOOUNAI-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to recombinant human beta-1 adrenergic receptor expressed in CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 639.66, ALogP 5.29, HBA 9, HBD 3, PSA 139.47, QED 0.15
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GDYXGNMHNDTTER-QKDODKLFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 629.77, ALogP 1.66, HBA 7, HBD 7, PSA 218.07, QED 0.07
Compound (SMILES): COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N([C@@H]4CCN(Cc5ccccc5)C4)CC(=O)N23)cc1C
InChIKey: YCSWCNCACZJGIZ-DHWOFANNSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibitory activity against phosphodiesterase 11 (PDE11) obtained from recombinant Sf9 expression
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 534.66, ALogP 4.44, HBA 4, HBD 1, PSA 68.88, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccccc1)c1cccs1
InChIKey: DDNPADUKGZMCHV-CMDGGOBGSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 214.29, ALogP 3.64, HBA 2, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): O=S1(=O)CC2(CCN(C[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]3c3ccccc3)CC2)c2ccccc21
InChIKey: BVANZKRFYXZAHF-AZGAKELHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125 I]-MIP-1alpha from C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 536.72, ALogP 3.91, HBA 5, HBD 0, PSA 74.76, QED 0.49
Compound (SMILES): COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N([C@@H]4CCN(Cc5ccccc5)C4)CC(=O)N23)cc1OC
InChIKey: HNZPKXUYPCLKGI-YYKZIPJASA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibitory activity against phosphodiesterase 11 (PDE11) obtained from recombinant Sf9 expression
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 550.66, ALogP 4.14, HBA 5, HBD 1, PSA 78.11, QED 0.39
Compound (SMILES): CCCCCCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: TVOUXLLNJXDHQR-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards cloned human Beta-1 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 549.7, ALogP 4.92, HBA 8, HBD 3, PSA 130.24, QED 0.18
Compound (SMILES): CCCCCCCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: MAOUGGYRHFVTDN-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards cloned human Beta-1 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 563.72, ALogP 5.31, HBA 8, HBD 3, PSA 130.24, QED 0.16
Compound (SMILES): CC(C)CCCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: NBNRSFFDMVCNEX-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards cloned human Beta-1 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 549.7, ALogP 4.78, HBA 8, HBD 3, PSA 130.24, QED 0.19
Compound (SMILES): O=C(O)c1cc(Br)cc2c(=O)cc(-c3ccc(OCc4ccc5ccccc5n4)cc3)oc12
InChIKey: UNQXXMZZUHJCSQ-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro affinity for CysLT1 receptors on guinea pig lung membranes, measured by displacement of [3H]LTD4.
Measurement: Kd = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 502.32, ALogP 6.05, HBA 5, HBD 1, PSA 89.63, QED 0.31
Compound (SMILES): O=C(O)c1cc(Br)cc2c(=O)cc(-c3cccc(OCc4ccc5ccc(Cl)cc5n4)c3)oc12
InChIKey: XECXOJPPICXVHU-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro affinity for CysLT1 receptors on guinea pig lung membranes, measured by displacement of [3H]LTD4.
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 536.77, ALogP 6.7, HBA 5, HBD 1, PSA 89.63, QED 0.27
Compound (SMILES): CC(=O)OC1=C(c2ccccc2)Sc2ccccc2-n2cccc21
InChIKey: VTGMQPSNHKUDSJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate using [3H]-PK 11195 as radioligand
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 333.41, ALogP 4.97, HBA 4, HBD 0, PSA 31.23, QED 0.62
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2c(n1)CCCC2
InChIKey: AWZMTWHHQXOWQR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Compound was tested for in vitro inhibition of specific binding of [I-125]AII to Angiotensin II receptor, type 1 in guinea pig adrenal membrane preparation
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 411.51, ALogP 4.95, HBA 5, HBD 1, PSA 76.58, QED 0.49
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(N)n1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: SDCKEYCWYCHOSX-UFYCRDLUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 599.7, ALogP -0.88, HBA 9, HBD 10, PSA 280.11, QED 0.07
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(COC(=O)NCCNC(=O)CC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: PUMYZJXXNPHQSD-WBCKFURZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 816.96, ALogP 4.95, HBA 9, HBD 5, PSA 182.8, QED 0.07
Compound (SMILES): Cn1cc[n+](COCc2cccc3ccccc23)c1/C=N/O.[Cl-]
InChIKey: QGGXNMYRWYGBRV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of acetylcholinesterase (AChE) in bovine erythrocyte(RBC)
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 296.35, ALogP 2.45, HBA 4, HBD 1, PSA 50.63, QED 0.34
Compound (SMILES): Cn1cc[n+](COCc2ccccc2)c1/C=N/O.[Cl-]
InChIKey: PRSGGQYVNLJACX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of acetylcholinesterase (AChE) in bovine erythrocyte(RBC)
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 246.29, ALogP 1.29, HBA 4, HBD 1, PSA 50.63, QED 0.37
Compound (SMILES): CCCCOC[n+]1ccn(C)c1/C=N/O.[Cl-]
InChIKey: XAGTXNXAMMCZFO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of acetylcholinesterase (AChE) in bovine erythrocyte(RBC)
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 212.27, ALogP 0.89, HBA 4, HBD 1, PSA 50.63, QED 0.25
Compound (SMILES): Cn1cc[n+](COCC(C)(C)C)c1/C=N/O.[Cl-]
InChIKey: NCSMVVOBRKZSPZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of acetylcholinesterase (AChE) in bovine erythrocyte(RBC)
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 226.3, ALogP 1.14, HBA 4, HBD 1, PSA 50.63, QED 0.36
Compound (SMILES): C[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1.[I-]
InChIKey: JSDWDSQTMUEXRP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 447.64, ALogP 6.01, HBA 2, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): N#CC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: MEEJEEVTIVAOJP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of MIP-1-alpha-induced intracellular calcium mobilization in HEK293 cells expressing human CCR1 receptor
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 445.01, ALogP 5.91, HBA 3, HBD 1, PSA 47.26, QED 0.49
Compound (SMILES): O=C(NC1CCN(C/C2=C/CCCCCC2)CC1)C1c2cc(Br)ccc2Oc2ccc(Br)cc21
InChIKey: FPZDCVJXZBDHJM-KPSZGOFPSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 588.38, ALogP 7.31, HBA 3, HBD 1, PSA 41.57, QED 0.38
Compound (SMILES): O=C(NC1CCN(C/C2=C/CCCCCC2)CC1)C1c2cc(Cl)ccc2Oc2ccc(Cl)cc21
InChIKey: YWCUXSPKJLKOPM-KPSZGOFPSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 499.48, ALogP 7.09, HBA 3, HBD 1, PSA 41.57, QED 0.46
Compound (SMILES): CS(=O)(=O)OC1=C(c2ccccc2)Sc2ccccc2-n2cccc21
InChIKey: RRWQVUIDOZMTHH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from rat peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 369.47, ALogP 4.39, HBA 5, HBD 0, PSA 48.3, QED 0.64
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ccccc2n1
InChIKey: FSJCYXPMWQPVOS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: In vitro inhibition of the specific binding of [125I]angiotensin II to a guinea pig adrenal membrane preparation
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 407.48, ALogP 5.22, HBA 5, HBD 1, PSA 76.58, QED 0.42
Compound (SMILES): COc1cc2c(CCNC(C)=O)c[nH]c2cc1Cl
InChIKey: LUINDDOUWHRIPW-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 266.73, ALogP 2.51, HBA 2, HBD 2, PSA 54.12, QED 0.89
Compound (SMILES): COc1cc(CNc2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: LMZPSINLCOITEI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.39, ALogP 1.83, HBA 9, HBD 3, PSA 130.43, QED 0.61
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21
InChIKey: ZPXSCAKFGYXMGA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 284.75, ALogP 2.61, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccc(C(=O)NC(=O)[C@H](N)CCC(=O)O)cc3)cnc2n1
InChIKey: ULAKSKJGSNQDHB-CQSZACIVSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against recombinant ec dihydrofolate reductase(in 50 uM dihydrofolic acid)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 438.45, ALogP 0.25, HBA 10, HBD 6, PSA 212.23, QED 0.28
Compound (SMILES): CN(Cc1ccc(C(=O)NC(=O)[C@H](N)CCC(=O)O)cc1)c1cnc2nc(N)nc(N)c2c1
InChIKey: OCUWNHFCHDFFHC-OAHLLOKOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against recombinant ec dihydrofolate reductase(in 50 uM dihydrofolic acid)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 452.48, ALogP 0.27, HBA 10, HBD 5, PSA 203.44, QED 0.31
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)NCC(N)=O
InChIKey: CIXRLSHQKQIGJK-NTWBUTRESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]CTOP binding to rat brain homogenate mu-opioid receptor
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 859.04, ALogP -0.39, HBA 12, HBD 10, PSA 301.24, QED 0.11
Compound (SMILES): CCCC1C(c2ccc(F)cc2)CC2CC(F)(F)C1N2C
InChIKey: ZYGIBURKMBXCNI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was tested for its ability to inhibit high affinity uptake of [3H]DA into rat striatal membrane
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 297.36, ALogP 4.44, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CCCC1C(c2ccc(F)cc2)CC2C[C@@H](F)C1N2C
InChIKey: IADBQJBYXQKMJN-YYUOFMGYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was tested for its ability to inhibit high affinity uptake of [3H]DA into rat striatal membrane
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 279.37, ALogP 4.14, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CN(CCc1ccccc1)c1cnc2nc(N)nc(N)c2c1
InChIKey: ARGXZZXHGXCFHD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 294.36, ALogP 1.87, HBA 6, HBD 2, PSA 93.95, QED 0.76
Compound (SMILES): COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc12
InChIKey: VMFGCGRAIBLAFY-IBGZPJMESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human EGFP-fused CCR3 expressed in mouse L1.2 cells assessed as inhibition of CCL11-induced chemotaxis measured after 1.5 hrs by PicoGreen dsDNA reagent-based assay
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 378.38, ALogP 3.26, HBA 5, HBD 1, PSA 98.54, QED 0.4
Compound (SMILES): NCCCP(=O)(O)O
InChIKey: GSZQTIFGANBTNF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 139.09, ALogP -0.49, HBA 2, HBD 3, PSA 83.55, QED 0.46
Compound (SMILES): O=S(=O)(O)C1CCNCC1
InChIKey: UGBJGGRINDTHIH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Agonist activity on human Gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 expressed in Xenopus oocytes
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 165.21, ALogP -0.37, HBA 3, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccccc1O
InChIKey: AETKQQBRKSELEL-ZHACJKMWSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 224.26, ALogP 3.29, HBA 2, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(N(C)C)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: YCGABMLWDJFXJV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 492.58, ALogP 2.35, HBA 9, HBD 2, PSA 122.84, QED 0.37
Compound (SMILES): CO/N=C(\COCc1noc(C(C)(C)C)n1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: WAKWRTKDSYUGIM-JJNGWGCYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 589.56, ALogP 6.35, HBA 8, HBD 1, PSA 93.21, QED 0.21
Compound (SMILES): Fc1cccc(F)c1-c1c2nc(c(-c3c(F)cccc3F)c3ccc([nH]3)c(-c3c(F)cccc3F)c3ccc([nH]3)c(-c3c(F)cccc3F)c3nc1C=C3)C=C2
InChIKey: MJRKCZWVXSNSIQ-DSIMAETFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Compound was evaluated for inhibitory constant for the electric eel Acetylcholinesterase (AChE)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 758.67, ALogP 12.44, HBA 2, HBD 2, PSA 57.36, QED 0.18
Compound (SMILES): CO/N=C(\COCc1ccccn1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: CSMJUMNULRHYRY-PJJLUWSFSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 542.51, ALogP 6.06, HBA 6, HBD 1, PSA 67.18, QED 0.24
Compound (SMILES): NCCCCC(=O)O
InChIKey: JJMDCOVWQOJGCB-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 117.15, ALogP 0.2, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): Oc1c(Br)cc(Br)cc1-c1cc(Br)cc(Br)c1O
InChIKey: TXODBIOSWNNKJM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Agonist activity at recombinant human GABAA receptor alpha1beta2gamma2L expressed in Xenopus laevis oocytes incubated for 30 secs by electrophysiological method
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 501.79, ALogP 5.81, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(COc3ccc(C4N=NN=N4)cc3)n2)cc1
InChIKey: JFXHDYCZEZLQSE-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to recombinant human beta-1 adrenergic receptor expressed in CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 639.7, ALogP 5.21, HBA 13, HBD 3, PSA 188.91, QED 0.14
Compound (SMILES): CC(=O)Nc1ccc(OCc2nc(-c3ccc(S(=O)(=O)Nc4ccc(CCNC[C@H](O)c5cccnc5)cc4)cc3)no2)cc1
InChIKey: WCKPXXMHDULKBS-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to recombinant human beta-1 adrenergic receptor expressed in CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 628.71, ALogP 4.34, HBA 10, HBD 4, PSA 168.57, QED 0.13
Compound (SMILES): CO/N=C(\COCc1cccc(C)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: QUSBTAHOOJMYRQ-VBMGMRCRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 555.55, ALogP 6.98, HBA 5, HBD 1, PSA 54.29, QED 0.2
Compound (SMILES): CCCCC(=O)OC1=C(c2ccccc2)Sc2ccccc2-n2cccc21
InChIKey: DLPMQAKSYNDMKV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 375.49, ALogP 6.14, HBA 4, HBD 0, PSA 31.23, QED 0.5
Compound (SMILES): N#Cc1ccc2oc(-c3cccc(/C=C/c4ccc5ccccc5n4)c3)cc(=O)c2c1
InChIKey: ZRRORSMHTTVGLC-DHZHZOJOSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro affinity for CysLT1 receptors on guinea pig lung membranes, measured by displacement of [3H]LTD4.
Measurement: Kd = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 400.44, ALogP 6.05, HBA 4, HBD 0, PSA 66.89, QED 0.37
Compound (SMILES): O=C(O)c1ccc2oc(-c3cccc(/C=C/c4ccc5ccccc5n4)c3)cc(=O)c2c1
InChIKey: YKSLUJQRTVEPOZ-DHZHZOJOSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 419.44, ALogP 5.88, HBA 4, HBD 1, PSA 80.4, QED 0.39
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(OC)cc4)no3)[nH]c2n(CCC)c1=O
InChIKey: LUUMHXNHGCCFLN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 482.5, ALogP 2.39, HBA 10, HBD 2, PSA 146.27, QED 0.35
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC1(C)C)C(=O)NCC(N)=O
InChIKey: DIXNNWRHERAZLO-XYHHVMNMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]CTOP binding to rat brain homogenate mu-opioid receptor
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 830.99, ALogP -1.17, HBA 12, HBD 10, PSA 301.24, QED 0.1
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: BHSURCCZOBVHJJ-QJCLFNHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]CTOP binding to rat brain homogenate mu-opioid receptor
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 955.17, ALogP -0.11, HBA 13, HBD 11, PSA 329.92, QED 0.04
Compound (SMILES): CO/N=C(\CCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: DUJCBRGUNYAAHY-OJZPPULMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 675.54, ALogP 9.51, HBA 4, HBD 1, PSA 45.06, QED 0.13
Compound (SMILES): CCOc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: RFEBZPOCGLTDQH-MDWZMJQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 252.31, ALogP 3.98, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): O=C(NC1CCN(CC2CCCCCCC2)CC1)c1c2ccccc2cc2ccccc12
InChIKey: XHKMDGZLJMNNHK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.62, ALogP 6.55, HBA 2, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)N4CCN(c5ccc(F)cc5)CC4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: DLRFLOGSCQCFET-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 552.61, ALogP 1.97, HBA 10, HBD 1, PSA 123.28, QED 0.34
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)N4CCN(C)CC4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: ICUFEIBYBQGQEY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 472.55, ALogP 0.26, HBA 10, HBD 1, PSA 123.28, QED 0.5
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)N4CCN(c5ccccc5)CC4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: BVHLYIIHYJFKSI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 534.62, ALogP 1.83, HBA 10, HBD 1, PSA 123.28, QED 0.35
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(COc3ccc(OC(F)(F)F)cc3)n2)cc1
InChIKey: ZYHPMMUOAAZPHR-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to recombinant human beta-1 adrenergic receptor expressed in CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 655.66, ALogP 5.28, HBA 10, HBD 3, PSA 148.7, QED 0.14
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(COc3ccc4ccccc4c3)n2)cc1
InChIKey: DDOOQGBORVRMMG-YTTGMZPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to recombinant human beta-1 adrenergic receptor expressed in CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 621.72, ALogP 5.53, HBA 9, HBD 3, PSA 139.47, QED 0.14
Compound (SMILES): COc1ccc(OCc2nc(-c3ccc(S(=O)(=O)Nc4ccc(CCNC[C@H](O)c5cccnc5)cc4)cc3)no2)cc1
InChIKey: ALVGVJBOROIAIW-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to recombinant human beta-1 adrenergic receptor expressed in CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 601.69, ALogP 4.39, HBA 10, HBD 3, PSA 148.7, QED 0.16
Compound (SMILES): CC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3cc(Br)ccc3Oc3ccc(Br)cc32)CC1.[I-]
InChIKey: CBKJUNSKQBCMGG-LQGGPMKRSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 617.45, ALogP 7.85, HBA 2, HBD 1, PSA 38.33, QED 0.27
Compound (SMILES): CO/N=C(\COCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: HHVMTHPROAGMTO-OJZPPULMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 691.54, ALogP 8.75, HBA 5, HBD 1, PSA 54.29, QED 0.09
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3ccc(F)c(F)c3)n2)cc1
InChIKey: IGERMRCCCAUOJJ-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to recombinant human beta-1 adrenergic receptor expressed in CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 591.64, ALogP 4.67, HBA 8, HBD 3, PSA 130.24, QED 0.18
Compound (SMILES): Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O
InChIKey: MDNWOSOZYLHTCG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 269.13, ALogP 4, HBA 2, HBD 2, PSA 40.46, QED 0.86
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(COc3ccccc3O)n2)cc1
InChIKey: PYCIBYBKAOWFLX-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to recombinant human beta-1 adrenergic receptor expressed in CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 587.66, ALogP 4.08, HBA 10, HBD 4, PSA 159.7, QED 0.15
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(COc3ccc(F)cc3)n2)cc1
InChIKey: YSJZVTFHHMATEW-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to recombinant human beta-1 adrenergic receptor expressed in CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 589.65, ALogP 4.52, HBA 9, HBD 3, PSA 139.47, QED 0.17
Compound (SMILES): Nc1nc(N)c2cc(NCCc3ccccc3)cnc2n1
InChIKey: NKHPOLMJQZUGJF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 280.33, ALogP 1.84, HBA 6, HBD 3, PSA 102.74, QED 0.67
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccc(Oc4ccccc4)cc3)cnc2n1
InChIKey: GFZYQSFYVKLQKJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 358.4, ALogP 3.59, HBA 7, HBD 3, PSA 111.97, QED 0.5
Compound (SMILES): CCC(=O)NCc1cc2c(OC)cccc2n1Cc1ccc(Cl)cc1
InChIKey: XXXKKZBZKUDKMA-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards melatonin receptor type 1B stably expressed in NIH3T3 rat fibroblast cells using 2-[125I]iodomelatonin
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 356.85, ALogP 4.38, HBA 3, HBD 1, PSA 43.26, QED 0.71
Compound (SMILES): CCCc1ccc(O)c(-c2cc(CCC)ccc2O)c1
InChIKey: OYAQUBKYAKSHOA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from recombinant human CB2 receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 270.37, ALogP 4.67, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): O=C(NC1CCN(CC2CCCCCCC2)CC1)C1c2cc(Br)ccc2Oc2ccc(Br)cc21
InChIKey: CMMXVQAMBOUFED-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 590.4, ALogP 7.39, HBA 3, HBD 1, PSA 41.57, QED 0.4
Compound (SMILES): CCC[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3cc(Br)ccc3Oc3ccc(Br)cc32)CC1.[I-]
InChIKey: PCBIJHQQLQGLAH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 633.49, ALogP 8.32, HBA 2, HBD 1, PSA 38.33, QED 0.33
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(C(F)(F)F)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: STYIIISQZSABJE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 517.51, ALogP 3.31, HBA 8, HBD 2, PSA 119.6, QED 0.37