lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN1CCN(CCCCN2C(=O)CC3(CCCC3)CC2=O)CC12COc1cccc(OC)c1C2
InChIKey: OKHZLUNVXJPWKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor by displacement of [3H]5-HT.
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 497.68, ALogP 3.89, HBA 6, HBD 0, PSA 62.32, QED 0.4
Compound (SMILES): CC(C)NCC(O)COc1ccc(-c2ncc[nH]2)cc1
InChIKey: XJBQTMUIVGJIHL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 3, PSA 70.17, QED 0.72
Compound (SMILES): CCn1c(=O)c2nc(-c3ccc(N(C)C)cc3)[nH]c2n(CC)c1=O
InChIKey: XACOMWJOMNPJCH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against rat brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine as radioligand
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 327.39, ALogP 1.66, HBA 6, HBD 1, PSA 75.92, QED 0.79
Compound (SMILES): COc1cc(OC)cc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)c1
InChIKey: LJCVRBFCQSLMJU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 316.32, ALogP 0.64, HBA 7, HBD 1, PSA 91.14, QED 0.77
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCNCC1COc2ccccc2C1
InChIKey: ZXXWEZYYAYQNEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor by displacement of [3H]5-HT.
Measurement: IC50 = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 384.52, ALogP 3.32, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): CCCN(CCC)CC1COc2cccc(OC)c2C1
InChIKey: BMXRASUARGEUDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor by displacement of [3H]5-HT.
Measurement: IC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 277.41, ALogP 3.37, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: RKWGIWYCVPQPMF-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 276.75, ALogP 1.74, HBA 3, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nc(Cl)c[nH]3)cc2)cc1OC
InChIKey: XEXJIIOIDAVATL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 431.92, ALogP 3.32, HBA 6, HBD 3, PSA 88.63, QED 0.4
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2Cl)cc1OC
InChIKey: MMKNLRVPXCJHQL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 514.05, ALogP 5.05, HBA 7, HBD 3, PSA 88.63, QED 0.23
Compound (SMILES): CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1
InChIKey: BLJRIMJGRPQVNF-JTQLQIEISA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.43, ALogP 0.5, HBA 8, HBD 2, PSA 79.74, QED 0.79
Compound (SMILES): Cn1c(=O)c2nc(-c3ccccc3O)[nH]c2n(C)c1=O
InChIKey: AQYLAPWVIRRDFG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.26, ALogP 0.33, HBA 6, HBD 2, PSA 92.91, QED 0.67
Compound (SMILES): COc1ccccc1-c1nc2c(=O)n(C)c(=O)n(C)c2[nH]1
InChIKey: WRSBUPSNCRSOAU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 286.29, ALogP 0.64, HBA 6, HBD 1, PSA 81.91, QED 0.75
Compound (SMILES): CC(C)NCC(O)COc1cccc2[nH]ccc12
InChIKey: JZQKKSLKJUAGIC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 248.33, ALogP 1.91, HBA 3, HBD 3, PSA 57.28, QED 0.73
Compound (SMILES): CCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CC)c1=O
InChIKey: LVSWNSHUTPWCNF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor of rat brain membranes without NaCl by inhibition of [125-I]-labeled aminobenzyl adenosine binding
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 284.32, ALogP 1.59, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(N)cc3N)[nH]c2n(CCC)c1=O
InChIKey: DKUGQQPPPJNXNP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against A1 adenosine receptors of the central nervous system
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 342.4, ALogP 1.54, HBA 7, HBD 3, PSA 124.72, QED 0.61
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(Cl)cc3N)[nH]c2n(CCC)c1=O
InChIKey: SENJBFBVCXOUFE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibitory activity against adenosine A1 receptor in bovine brain membranes
Measurement: Ki = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 361.83, ALogP 2.61, HBA 6, HBD 2, PSA 98.7, QED 0.68
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(Cl)c(Cl)c3)[nH]c2n(C)c1=O
InChIKey: WRSLFYKLMCIMDK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 325.15, ALogP 1.93, HBA 5, HBD 1, PSA 72.68, QED 0.74
Compound (SMILES): COc1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1OC
InChIKey: VIFIHMAHYFKXSU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 316.32, ALogP 0.64, HBA 7, HBD 1, PSA 91.14, QED 0.77
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nc(C(N)=O)c[nH]3)cc2)cc1OC
InChIKey: YVKCFYLIBBWRFL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 440.5, ALogP 1.76, HBA 7, HBD 4, PSA 131.72, QED 0.32
Compound (SMILES): Cn1c(=O)c2nc(-c3cccc(O)c3)[nH]c2n(C)c1=O
InChIKey: UZPPSCQEEUUJSB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonism of binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptors on rat cortical membranes
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 272.26, ALogP 0.33, HBA 6, HBD 2, PSA 92.91, QED 0.67
Compound (SMILES): COc1cccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)c1
InChIKey: UVXROFHNHSQBQI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Evaluated for binding affinity against Adenosine A1 receptor
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 286.29, ALogP 0.64, HBA 6, HBD 1, PSA 81.91, QED 0.75
Compound (SMILES): CCCN1CCN(Cc2ccccc2)CC12COc1cccc(OC)c1C2
InChIKey: WXEAKHMDZXZNIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor by displacement of [3H]5-HT.
Measurement: IC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.51, ALogP 3.6, HBA 4, HBD 0, PSA 24.94, QED 0.81
Compound (SMILES): COc1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1
InChIKey: VPHSVCWZXWNVFF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 286.29, ALogP 0.64, HBA 6, HBD 1, PSA 81.91, QED 0.75
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc([N+](=O)[O-])cc3)[nH]c2n(C)c1=O
InChIKey: GZKNQJOZTRVLIX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 301.26, ALogP 0.54, HBA 7, HBD 1, PSA 115.82, QED 0.55
Compound (SMILES): CC(C)NCC(O)COc1ccc(-c2nc(C(C)C)c[nH]2)cc1
InChIKey: DIFPNTUPRBQRMJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 317.43, ALogP 2.94, HBA 4, HBD 3, PSA 70.17, QED 0.7
Compound (SMILES): O=S(=O)([O-])NC1CCCCC1.[Na+]
InChIKey: UDIPTWFVPPPURJ-UHFFFAOYSA-M
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 201.22
Compound (SMILES): COc1cccc2c1CC(CNCCCCN1C(=O)CC3(CCCC3)CC1=O)CO2
InChIKey: SPJPXOJVCGSOOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor by displacement of [3H]5-HT.
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 414.55, ALogP 3.33, HBA 5, HBD 1, PSA 67.87, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](CS(=O)(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
InChIKey: BYQUYNCKPYLJOZ-RWSKJCERSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for in vitro inhibitory activity against HIV-1 protease
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 644.79, ALogP 3.37, HBA 7, HBD 4, PSA 154.56, QED 0.18
Compound (SMILES): Cn1c(=O)c2nc(-c3cccc([N+](=O)[O-])c3)[nH]c2n(C)c1=O
InChIKey: AVOQYDYGNRKHGS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 301.26, ALogP 0.54, HBA 7, HBD 1, PSA 115.82, QED 0.55
Compound (SMILES): COC1=C(N)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2C1=O
InChIKey: PVYJZLYGTZKPJE-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 506.47, ALogP 2.32, HBA 11, HBD 4, PSA 197.18, QED 0.38
Compound (SMILES): COc1cccc2c1CC1(CCCN1CCCCN1C(=O)CC3(CCCC3)CC1=O)CO2
InChIKey: XVCOCVUIJOUBOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor by displacement of [3H]5-HT.
Measurement: IC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 440.58, ALogP 3.95, HBA 5, HBD 0, PSA 59.08, QED 0.5
Compound (SMILES): CC(c1ccccc1)C(CS)C(=O)NC(COCc1ccccc1)C(=O)O
InChIKey: ZNACXDXLLZVMDM-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Mus musculus
UniProt: P09470
Assay: Inhibitory potency against angiotensin converting enzyme by displacement of [3H]trandolaprilate binding in mouse lung
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 387.5, ALogP 3.12, HBA 4, HBD 3, PSA 75.63, QED 0.55
Compound (SMILES): CCOC(=O)c1c[nH]c(-c2ccc(OCC(O)CNCCc3ccc(OC)c(OC)c3)cc2)n1
InChIKey: CYHRVHJKPSJOGI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 469.54, ALogP 2.84, HBA 8, HBD 3, PSA 114.93, QED 0.26
Compound (SMILES): CC(C)NCC(O)COc1ccc(-c2nc(-c3cccs3)c[nH]2)cc1
InChIKey: PYNHMXVUQLOMJY-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro beta-1 adrenergic receptor activity was determined via inhibition of the positive chronotropic actions of isoproterenol in isolated guinea pig atrial preparations
Measurement: Kd = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 357.48, ALogP 3.54, HBA 5, HBD 3, PSA 70.17, QED 0.58
Compound (SMILES): Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N
InChIKey: UPBAOYRENQEPJO-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibit supercoil relaxation property of topoisomerase I.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 481.52, ALogP 0.83, HBA 8, HBD 6, PSA 181.06, QED 0.14
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(Cc3nc(C)c[nH]3)cc2)cc1OC
InChIKey: LISSQGZPXPIKHH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 425.53, ALogP 2.9, HBA 6, HBD 3, PSA 88.63, QED 0.39
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nc(C)c(Cl)[nH]3)cc2)cc1OC
InChIKey: FQEKHKQUOZVDCE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 445.95, ALogP 3.63, HBA 6, HBD 3, PSA 88.63, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(Cl)c1
InChIKey: ZDPIZPXVHVYTOK-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 350.03, ALogP 5.94, HBA 1, HBD 2, PSA 41.13, QED 0.69
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: HDZZVAMISRMYHH-KCGFPETGSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 10488 nM (pChEMBL 4.980000019073486)
Descriptors: MW 266.26, ALogP -1.38, HBA 8, HBD 4, PSA 126.65, QED 0.53
Compound (SMILES): NS(=O)(=O)Oc1ccc2ccc(=O)oc2c1
InChIKey: YZYRJNQGKAWBDO-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placental steroid sulfatase using p-nitrophenyl sulfate as substrate after 15 mins by microplate reader method
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 241.22, ALogP 0.38, HBA 5, HBD 1, PSA 99.6, QED 0.77
Compound (SMILES): C=CCN1CC[C@@H]2Cc3c(cccc3OC)C[C@@H]21
InChIKey: ASEDQXVCNPLEIO-HIFRSBDPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 243.35, ALogP 2.67, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CC(=N)NCCC[C@H](N)C(=O)O
InChIKey: UYZFAUAYFLEHRC-LURJTMIESA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Tested for inhibition of mouse inducible nitric oxide synthase
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 173.22, ALogP -0.23, HBA 3, HBD 4, PSA 99.2, QED 0.26
Compound (SMILES): Cc1cc(=O)oc2cc(OS(N)(=O)=O)ccc12
InChIKey: UFGBGFMPBMEVMI-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against Estrone sulfatase (E1-STS) in MCF-7 breast cancer cells at 0.1 uM
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 255.25, ALogP 0.68, HBA 5, HBD 1, PSA 99.6, QED 0.8
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nc(C(C)=O)c(C)[nH]3)cc2)cc1OC
InChIKey: WWLUDRJUWGKUNO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 453.54, ALogP 3.18, HBA 7, HBD 3, PSA 105.7, QED 0.29
Compound (SMILES): Cc1c[nH]c(Cc2ccc(OCC(O)CNC(C)(C)C)cc2)n1
InChIKey: KRZSDWVNTFHEKG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 317.43, ALogP 2.44, HBA 4, HBD 3, PSA 70.17, QED 0.73
Compound (SMILES): C=CCN1CC[C@H]2Cc3c(O)cccc3C[C@@H]21
InChIKey: GNOHLPXINNYCLR-JSGCOSHPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for [3H]raclopride-labeled dopamine receptor D2 in rat striatum
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 229.32, ALogP 2.37, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): C=CCN1CC[C@@H]2Cc3c(O)cccc3C[C@H]21
InChIKey: GNOHLPXINNYCLR-TZMCWYRMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for antagonistic activity against D2 receptor from rat striatum, used [3H]raclopride as radioligand
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 229.32, ALogP 2.37, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2)cc1OC
InChIKey: FDVHRNJEBIWFEM-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 479.6, ALogP 4.39, HBA 7, HBD 3, PSA 88.63, QED 0.26
Compound (SMILES): CC(C)NCC(O)COc1ccc(Cc2nc(Br)c[nH]2)cc1
InChIKey: GSYRQGVSSCQGOF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 368.27, ALogP 2.5, HBA 4, HBD 3, PSA 70.17, QED 0.67
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2nc[nH]c21
InChIKey: APIXJSLKIYYUKG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Antagonist binding of N6-cyclohexyl-[3H]-adenosine to bovine brain
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 222.25, ALogP 0.08, HBA 5, HBD 1, PSA 72.68, QED 0.78
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(-c2ncc[nH]2)cc1)Nc1ccccc1
InChIKey: UEWUDFSGKGXWSF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 74131.02 nM (pChEMBL 4.130000114440918)
Descriptors: MW 395.46, ALogP 2.23, HBA 5, HBD 5, PSA 111.3, QED 0.34
Compound (SMILES): CCCN1CC[C@H]2Cc3c(O)cccc3C[C@@H]21
InChIKey: DYVLYWKEJHHXOH-JSGCOSHPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for [3H]raclopride-labeled dopamine receptor D2 in rat striatum
Measurement: Ki > 630 nM (pChEMBL 6.201000213623047)
Descriptors: MW 231.34, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CCCN1CC[C@@H]2Cc3c(O)cccc3C[C@H]21
InChIKey: DYVLYWKEJHHXOH-TZMCWYRMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for [3H]raclopride-labeled dopamine receptor D2 in rat striatum
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 231.34, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): NNc1nncc2ccccc12
InChIKey: RPTUSVTUFVMDQK-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Activators of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 160.18, ALogP 0.92, HBA 4, HBD 2, PSA 63.83, QED 0.48
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(OCc3ncc[nH]3)cc2)cc1OC
InChIKey: ODGPSYXKAIIGPG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 427.5, ALogP 2.58, HBA 7, HBD 3, PSA 97.86, QED 0.36
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(COCc3ncc[nH]3)cc2)cc1OC
InChIKey: WIUVXBXPMGFAFT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 441.53, ALogP 2.72, HBA 7, HBD 3, PSA 97.86, QED 0.33
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(CCc3nc(-c4cccs4)c[nH]3)cc2)cc1OC
InChIKey: FGDZLWZCGPFFOS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 507.66, ALogP 4.51, HBA 7, HBD 3, PSA 88.63, QED 0.22
Compound (SMILES): OC(CNCCc1ccncc1)COc1ccc(-c2nc(-c3cccs3)c[nH]2)cc1
InChIKey: QJXVVBUURFUXIH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 420.54, ALogP 3.77, HBA 6, HBD 3, PSA 83.06, QED 0.34
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: TVXOXGBTADZYCZ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQM4
Assay: Inhibition of ACAT2 in rat hepatic microsomes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 590.78, ALogP 9.79, HBA 3, HBD 2, PSA 61.02, QED 0.1
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nc(Br)c(C)[nH]3)cc2)cc1OC
InChIKey: GCZOJYSLSKVFNN-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 490.4, ALogP 3.74, HBA 6, HBD 3, PSA 88.63, QED 0.36
Compound (SMILES): COCCc1c[nH]c(-c2ccc(OCC(O)CNCCc3ccc(OC)c(OC)c3)cc2)n1
InChIKey: ARYZBTXGQJGWRN-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 61659.5 nM (pChEMBL 4.210000038146973)
Descriptors: MW 455.56, ALogP 2.85, HBA 7, HBD 3, PSA 97.86, QED 0.32
Compound (SMILES): CN(C(=O)NC1CCCCC1)c1ccccc1
InChIKey: GTWGLMQCTTWBSW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 232.33, ALogP 3.17, HBA 1, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1
InChIKey: SGOOQMRIPALTEL-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 308.34, ALogP 2.52, HBA 4, HBD 1, PSA 62.54, QED 0.79
Compound (SMILES): CCCN1CC[C@@H]2Cc3c(O)cccc3C[C@@H]21
InChIKey: DYVLYWKEJHHXOH-OCCSQVGLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 231.34, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): COc1ccc(C(C)C(CS)C(=O)NC(Cc2ccc(O)cc2)C(=O)O)cc1
InChIKey: YYFKNFYWBTWCBB-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Mus musculus
UniProt: P09470
Assay: Inhibitory potency against angiotensin converting enzyme by displacement of [3H]trandolaprilate binding in mouse lung
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 403.5, ALogP 2.86, HBA 5, HBD 4, PSA 95.86, QED 0.48
Compound (SMILES): CC(NC(=O)C(CS)C(C)c1ccc(F)cc1)C(=O)O
InChIKey: JKWVBLJSYGPJLY-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Mus musculus
UniProt: P09470
Assay: Inhibitory potency against angiotensin converting enzyme by displacement of [3H]trandolaprilate binding in mouse lung
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 299.37, ALogP 2.06, HBA 3, HBD 3, PSA 66.4, QED 0.7
Compound (SMILES): CCCN1[C@@H](C)C[C@@H]2Cc3cccc(OC)c3C[C@@H]21
InChIKey: XIQFFWZUFKJVOP-BJJXKVORSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was tested for agonistic activity against D2 receptor from cloned CHO cells, used [3H]U-86170 as radioligand
Measurement: Ki = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 259.39, ALogP 3.28, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CCCN1[C@H](C)C[C@@H]2Cc3cccc(OC)c3C[C@@H]21
InChIKey: XIQFFWZUFKJVOP-XPKDYRNWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against [3H]raclopride-labeled dopamine receptor D2 in rat striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 259.39, ALogP 3.28, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): COc1cccc2c1C[C@H]1CCN(Cc3ccccc3)[C@H]1C2
InChIKey: SRCYZESDHGJOSG-MJGOQNOKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 293.41, ALogP 3.68, HBA 2, HBD 0, PSA 12.47, QED 0.86
Compound (SMILES): CC(c1ccccc1)C(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIKey: STJPUJBVCYVFTR-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Mus musculus
UniProt: P09470
Assay: Inhibitory potency against angiotensin converting enzyme by displacement of [3H]trandolaprilate binding in mouse lung
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 373.47, ALogP 2.85, HBA 4, HBD 4, PSA 86.63, QED 0.54
Compound (SMILES): CC(NC(=O)C(CS)C(C)c1ccc2c(c1)OCO2)C(=O)O
InChIKey: YTRPXIHOSWEQIT-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Mus musculus
UniProt: P09470
Assay: Inhibitory potency against angiotensin converting enzyme by displacement of [3H]trandolaprilate binding in mouse lung
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 325.39, ALogP 1.65, HBA 5, HBD 3, PSA 84.86, QED 0.69
Compound (SMILES): C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O
InChIKey: APKFDSVGJQXUKY-INPOYWNPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 924.09, ALogP 0.71, HBA 17, HBD 12, PSA 319.61, QED 0.17
Compound (SMILES): NC(CCCCCP(=O)(O)O)C(=O)O
InChIKey: MYDMWESTDPJANS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 225.18, ALogP 0.14, HBA 3, HBD 4, PSA 120.85, QED 0.36
Compound (SMILES): O=C(NC(Cc1ccc(O)cc1)C(=O)O)C(CS)Cc1ccccc1
InChIKey: LWLBPGZDXISQPZ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Mus musculus
UniProt: P09470
Assay: Inhibitory potency against angiotensin converting enzyme by displacement of [3H]trandolaprilate binding in mouse lung
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 359.45, ALogP 2.29, HBA 4, HBD 4, PSA 86.63, QED 0.54
Compound (SMILES): CCCCC(NC(=O)C(CS)C(C)c1ccccc1)C(=O)O
InChIKey: OBBKVNVXJICTJB-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Mus musculus
UniProt: P09470
Assay: Inhibitory potency against angiotensin converting enzyme by displacement of [3H]trandolaprilate binding in mouse lung
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 323.46, ALogP 3.1, HBA 3, HBD 3, PSA 66.4, QED 0.61
Compound (SMILES): CC(c1ccc(N)cc1)C(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIKey: VMXQREUHMZHIOB-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Mus musculus
UniProt: P09470
Assay: Inhibitory potency against angiotensin converting enzyme by displacement of [3H]trandolaprilate binding in mouse lung
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 388.49, ALogP 2.44, HBA 5, HBD 5, PSA 112.65, QED 0.35
Compound (SMILES): NCCc1c[nH]c(CCCCC(c2ccccc2)c2ccccc2)n1
InChIKey: CKMBGNSZMPWQNH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Relative potency was recorded in endothelium-denuded guinea pig(pre contracted with PGF-2 alpha); value ranges from 5.76 to 6.40
Measurement: Kd = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 333.48, ALogP 4.46, HBA 2, HBD 2, PSA 54.7, QED 0.57
Compound (SMILES): CC1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: YKPXIWHBRBFRQM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 204.18, ALogP 1.42, HBA 4, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): O=C1C=CC(=O)c2c(O)ccc(O)c21
InChIKey: RQNVIKXOOKXAJQ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of histidine-tagged human recombinant Cdc25B catalytic domain expressed in Escherichia coli
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 190.15, ALogP 1.03, HBA 4, HBD 2, PSA 74.6, QED 0.6
Compound (SMILES): NCCc1c[nH]cn1
InChIKey: NTYJJOPFIAHURM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity was measured against Histamine H3 receptor on rat cerebral cortex.
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 111.15, ALogP -0.09, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: BYBLEWFAAKGYCD-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of malate dehydrogenase (MDH)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.13, ALogP 6.45, HBA 3, HBD 0, PSA 27.05, QED 0.46
Compound (SMILES): CCCN1CC[C@@H]2Cc3c(cccc3OC)C[C@@H]21
InChIKey: HDCVYYTWHHFQGS-HIFRSBDPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 245.37, ALogP 2.89, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CNCCc1c[nH]c(CCC(c2ccccc2)c2ccccc2)n1
InChIKey: YMVWDVNGNLXSKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 26121.6 nM (pChEMBL 4.579999923706055)
Descriptors: MW 319.45, ALogP 3.94, HBA 2, HBD 2, PSA 40.71, QED 0.66
Compound (SMILES): c1ccc(C(CCc2nc(CCNC3CC3)c[nH]2)c2ccccc2)cc1
InChIKey: LFLLCHUEUFSETE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Effective concentration for agonism activity in endothelium-denuded guinea pig aortic segment
Measurement: EC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 345.49, ALogP 4.47, HBA 2, HBD 2, PSA 40.71, QED 0.6
Compound (SMILES): CC(c1ccc(F)c(F)c1)C(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIKey: KKGOJCSRJIGKPF-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Mus musculus
UniProt: P09470
Assay: Inhibitory potency against angiotensin converting enzyme by displacement of [3H]trandolaprilate binding in mouse lung
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 409.45, ALogP 3.13, HBA 4, HBD 4, PSA 86.63, QED 0.5
Compound (SMILES): CC(NC(=O)C(CS)C(C)c1ccc(F)c(F)c1)C(=O)O
InChIKey: ATOXZPUMMFMOBZ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Mus musculus
UniProt: P09470
Assay: Inhibitory potency against angiotensin converting enzyme by displacement of [3H]trandolaprilate binding in mouse lung
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 317.36, ALogP 2.2, HBA 3, HBD 3, PSA 66.4, QED 0.7
Compound (SMILES): CCCC(NC(=O)C(CS)C(C)c1ccccc1)C(=O)O
InChIKey: UAHIFNHZNXTJOL-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Mus musculus
UniProt: P09470
Assay: Inhibitory potency against angiotensin converting enzyme by displacement of [3H]trandolaprilate binding in mouse lung
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 309.43, ALogP 2.71, HBA 3, HBD 3, PSA 66.4, QED 0.65
Compound (SMILES): CCNCCc1c[nH]c(CCC(c2ccccc2)c2ccccc2)n1
InChIKey: HANVENUBICTJAH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Effective concentration for agonism activity in relaxed rat aortic rings with intact endothelium, submaximally precontracted with 15.8 nM U-46,619
Measurement: EC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 333.48, ALogP 4.33, HBA 2, HBD 2, PSA 40.71, QED 0.57
Compound (SMILES): CCCN1CC[C@H]2Cc3c(cccc3OC)C[C@@H]21
InChIKey: HDCVYYTWHHFQGS-ZFWWWQNUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against [3H]raclopride-labeled dopamine receptor D2 in rat striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 245.37, ALogP 2.89, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CCCN1CC[C@@H]2Cc3c(cccc3OC)C[C@H]21
InChIKey: HDCVYYTWHHFQGS-UKRRQHHQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was tested for agonistic activity against D2 receptor from cloned CHO cells, used [3H]U-86170 as radioligand
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 245.37, ALogP 2.89, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): C=CCN1CC[C@@H]2Cc3cccc(OC)c3C[C@H]21
InChIKey: RRAWYIITFCQESJ-UKRRQHHQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against [3H]raclopride-labeled dopamine receptor D2 in rat striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 243.35, ALogP 2.67, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): Oc1cccc2c1C[C@H]1CCN(CC3CC3)[C@@H]1C2
InChIKey: IOHQVZZQVYGLGG-UKRRQHHQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for [3H]raclopride-labeled dopamine receptor D2 in rat striatum
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 243.35, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COc1cccc2c1C[C@H]1CCN(CC3CC3)[C@@H]1C2
InChIKey: ZZPRPPYBWAPLEI-GDBMZVCRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for the binding affinity against [3H]raclopride-labeled dopamine receptor D2 in rat striatum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 257.38, ALogP 2.89, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): COc1cccc2c1C[C@H]1CCN[C@H]1C2
InChIKey: OBGADVDRELNMHY-PWSUYJOCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 203.28, ALogP 1.77, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): COc1cccc2c1C[C@H]1CCN[C@@H]1C2
InChIKey: OBGADVDRELNMHY-ZYHUDNBSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against [3H]raclopride-labeled dopamine receptor D2 in rat striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 203.28, ALogP 1.77, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): CC(c1ccc(F)cc1)C(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIKey: XXIGJGUCZPOAQV-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Mus musculus
UniProt: P09470
Assay: Inhibitory potency against angiotensin converting enzyme by displacement of [3H]trandolaprilate binding in mouse lung
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 391.46, ALogP 2.99, HBA 4, HBD 4, PSA 86.63, QED 0.52
Compound (SMILES): COc1cc(C(C)C(CS)C(=O)NC(Cc2ccc(O)cc2)C(=O)O)ccc1O
InChIKey: JPPOVCVCMLFFCR-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Mus musculus
UniProt: P09470
Assay: Inhibitory potency against angiotensin converting enzyme by displacement of [3H]trandolaprilate binding in mouse lung
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 419.5, ALogP 2.57, HBA 6, HBD 5, PSA 116.09, QED 0.4
Compound (SMILES): CC(c1ccc(O)cc1)C(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIKey: GBDLVTPTPMZHQV-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Mus musculus
UniProt: P09470
Assay: Inhibitory potency against angiotensin converting enzyme by displacement of [3H]trandolaprilate binding in mouse lung
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 389.47, ALogP 2.56, HBA 5, HBD 5, PSA 106.86, QED 0.45
Compound (SMILES): CC(C)C(NC(=O)C(CS)C(C)c1ccccc1)C(=O)O
InChIKey: JAAZJNRRIZXSHL-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Mus musculus
UniProt: P09470
Assay: Inhibitory potency against angiotensin converting enzyme by displacement of [3H]trandolaprilate binding in mouse lung
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 309.43, ALogP 2.56, HBA 3, HBD 3, PSA 66.4, QED 0.68
Compound (SMILES): COc1ccc(C(C)C(CS)C(=O)NC(Cc2ccc(O)cc2)C(=O)O)cc1OC
InChIKey: QWQQFQAYTHDNGP-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Mus musculus
UniProt: P09470
Assay: Inhibitory potency against angiotensin converting enzyme by displacement of [3H]trandolaprilate binding in mouse lung
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 433.53, ALogP 2.87, HBA 6, HBD 4, PSA 105.09, QED 0.43
Compound (SMILES): Cc1cccc(N2CCN(CCCc3cc(Cl)ccc3OCCc3ccccc3)CC2)n1.O=C(O)C(=O)O
InChIKey: GHMLJSUFXILHDS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 450.03, ALogP 5.42, HBA 4, HBD 0, PSA 28.6, QED 0.44
Compound (SMILES): Cc1ccccc1C(C)C(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIKey: ZZUNCDMEACMLMW-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Mus musculus
UniProt: P09470
Assay: Inhibitory potency against angiotensin converting enzyme by displacement of [3H]trandolaprilate binding in mouse lung
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 387.5, ALogP 3.16, HBA 4, HBD 4, PSA 86.63, QED 0.52
Compound (SMILES): C=CCN1CC[C@@H]2Cc3cccc(OC)c3C[C@@H]21
InChIKey: RRAWYIITFCQESJ-HIFRSBDPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against [3H]raclopride-labeled dopamine receptor D2 in rat striatum was estimated from single point experiment. compound was run at 1 uM
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 243.35, ALogP 2.67, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): COc1cccc2c1C[C@H]1CCN(CC3CC3)[C@H]1C2
InChIKey: ZZPRPPYBWAPLEI-ZBFHGGJFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for [3H]raclopride-labeled dopamine receptor D2 in rat striatum
Measurement: Ki = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 257.38, ALogP 2.89, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): COc1cccc(CCN2CCN(c3ccccc3)CC2)c1OCCc1ccccc1.O=C(O)C(=O)O
InChIKey: KTZALEDBTTXFSI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 416.57, ALogP 4.68, HBA 4, HBD 0, PSA 24.94, QED 0.51
Compound (SMILES): Clc1ccc(OCCc2ccccc2)c(CCN2CCOCC2)c1.O=C(O)C(=O)O
InChIKey: RJYIHDORWSQAKI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 345.87, ALogP 3.84, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CCCN(CCC)CCc1cccc(OC)c1OCCCc1ccccc1.O=C(O)C(=O)O
InChIKey: ZFALKZBYVRAJHK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.55, ALogP 5.37, HBA 3, HBD 0, PSA 21.7, QED 0.44
Compound (SMILES): CN(C)CCc1c[nH]c(CCC(c2ccccc2)c2ccccc2)n1
InChIKey: GNBOIGBQIBQOIA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Effective concentration for agonism activity in endothelium-denuded guinea pig aortic segment
Measurement: EC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 333.48, ALogP 4.28, HBA 2, HBD 1, PSA 31.92, QED 0.67
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@H](N2CCCC2=O)[C@H]1O
InChIKey: TVZCRIROJQEVOT-LSDHHAIUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.33, ALogP 1.75, HBA 4, HBD 1, PSA 73.56, QED 0.85
Compound (SMILES): CCC(C)(C)/N=C(\NC#N)Nc1cccnc1
InChIKey: HKZNADVVGXKQDL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 231.3, ALogP 2.11, HBA 3, HBD 2, PSA 73.1, QED 0.36
Compound (SMILES): NCCc1c[nH]c(CCC(c2ccccc2)c2ccccc2)n1
InChIKey: BPZGZNLONLANFE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibitory activity against human Histamine H1 receptor
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 305.43, ALogP 3.68, HBA 2, HBD 2, PSA 54.7, QED 0.7