lovingscience/chembl-v37-raw-activities huggingface dataset:
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: Displacement of [3H]- DAGO from opioid receptor mu in rat brain membrane
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 955.17, ALogP -0.11, HBA 13, HBD 11, PSA 329.92, QED 0.04
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)N4CCN(C)CC4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: ICUFEIBYBQGQEY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of [3H]DPCPX binding in HEK293 membranes expressing human A2B adenosine receptors
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of [3H]DPCPX binding in HEK293 membranes expressing human A2B adenosine receptors
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 534.62, ALogP 1.83, HBA 10, HBD 1, PSA 123.28, QED 0.35
Compound (SMILES): Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O
InChIKey: MDNWOSOZYLHTCG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 269.13, ALogP 4, HBA 2, HBD 2, PSA 40.46, QED 0.86
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
InChIKey: JFIOVJDNOJYLKP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.06, ALogP 5.86, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): NC/C=C\C(=O)O
InChIKey: FMKJUUQOYOHLTF-UPHRSURJSA-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 101.1, ALogP -0.41, HBA 2, HBD 2, PSA 63.32, QED 0.46
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIKey: JLRGJRBPOGGCBT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 270.35, ALogP 1.78, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1
InChIKey: OELFLUMRDSZNSF-BRWVUGGUSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63424
Assay: TP_TRANSPORTER: inhibition of Gly-Sar uptake (Gly-Sar: 20 uM) in PEPT2-expressing LLC-PK1 cells
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 317.43, ALogP 3.26, HBA 2, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: KJHHAPASNNVTSN-KPKJPENVSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 238.29, ALogP 3.59, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCCC1
InChIKey: RVFIAQAAZUEPPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor agonist activity as increased response to electrical stimulation in guinea pig ileum
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 312.8, ALogP 2.57, HBA 5, HBD 1, PSA 64.79, QED 0.67
Compound (SMILES): CC(=O)NCCc1c(Cc2ccccc2)[nH]c2ccccc12
InChIKey: WVVXBPKOIZGVNS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.38, ALogP 3.44, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(OCc5ccccc5C(F)(F)F)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: UGLKCRFKQYPIAS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of [3H]DPCPX binding in HEK293 membranes expressing human A2B adenosine receptors
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 623.64, ALogP 4.89, HBA 9, HBD 2, PSA 128.83, QED 0.22
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: IYRMWMYZSQPJKC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of 15LOX in rabbit reticulocytes by EIA assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): C[C@@H](NC(=O)N1C(=O)CC1Sc1ccccc1)c1ccccc1
InChIKey: JKAFBTSIQWNSFP-FWJOYPJLSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against alpha-chymotrypsin
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 326.42, ALogP 3.81, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CC(OC[n+]1ccn(C)c1/C=N/O)C(C)(C)C.[Cl-]
InChIKey: FKXDLEVRTBRRPR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Compound was tested for the competitive inhibition of phosphorylation of Eel acetylcholinesterase (AChE)
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 240.33, ALogP 1.53, HBA 4, HBD 1, PSA 50.63, QED 0.38
Compound (SMILES): CC(C)C[C@@H](COC1CC(=O)N1C(=O)N[C@@H](C)c1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIKey: YHXLZLPAZVBADQ-BHDTVSORSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against Cathepsin B
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 546.71, ALogP 4.5, HBA 6, HBD 3, PSA 126.07, QED 0.37
Compound (SMILES): CC(C)C[C@@H](COC1CC(=O)N1C(=O)NCc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIKey: DYICXMIGWKPYRK-XLSWHLDHSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against Cathepsin B
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 532.68, ALogP 3.94, HBA 6, HBD 3, PSA 126.07, QED 0.39
Compound (SMILES): CN(Cc1ccccc1)c1cnc2nc(N)nc(N)c2c1
InChIKey: IHLXLTYMJGWSTD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 50 uM dihydrofolic acid)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 280.33, ALogP 1.83, HBA 6, HBD 2, PSA 93.95, QED 0.76
Compound (SMILES): O=C(O)CCCCC1CCSS1
InChIKey: AGBQKNBQESQNJD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 206.33, ALogP 2.79, HBA 3, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(OC)c(OC)c4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: SYFQQOOSOMYQIV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of [3H]DPCPX binding in HEK293 membranes expressing human A2B adenosine receptors
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 525.57, ALogP 2.14, HBA 11, HBD 2, PSA 147.29, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
InChIKey: CWVRJTMFETXNAD-JUHZACGLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 77900 nM (pChEMBL 4.110000133514404)
Descriptors: MW 354.31, ALogP -0.65, HBA 8, HBD 6, PSA 164.75, QED 0.23
Compound (SMILES): Cc1ccc2c(c1)c1c3n2CCNC3CCC1
InChIKey: IWVRVEIKCBFZNF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 226.32, ALogP 2.93, HBA 2, HBD 1, PSA 16.96, QED 0.73
Compound (SMILES): O=C(O)Cc1c[nH]cn1
InChIKey: PRJKNHOMHKJCEJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 126.11, ALogP 0.04, HBA 2, HBD 2, PSA 65.98, QED 0.59
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: FHZPGIUBXYVUOY-XDGMXVDYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human recombinant DOR expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 802.89, ALogP -2, HBA 11, HBD 10, PSA 295.61, QED 0.06
Compound (SMILES): COc1ccc(-c2ccc(=N)n(CCCC(=O)O)n2)cc1
InChIKey: ACVGNKYJVGNLIL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 287.32, ALogP 1.9, HBA 5, HBD 2, PSA 88.2, QED 0.85
Compound (SMILES): O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: OVSQVDMCBVZWGM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 7724 nM (pChEMBL 5.110000133514404)
Descriptors: MW 464.38, ALogP -0.54, HBA 12, HBD 8, PSA 210.51, QED 0.23
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4cccc(F)c4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: IEOGBBPBNFYCBU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of [3H]DPCPX binding in HEK293 membranes expressing human A2B adenosine receptors
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 467.51, ALogP 2.43, HBA 8, HBD 2, PSA 119.6, QED 0.41
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc5c(c4)OCO5)no3)[nH]c2n(CCC)c1=O
InChIKey: ZPOGAROKPIBRMR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of [3H]DPCPX binding in HEK293 membranes expressing human A2B adenosine receptors
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 496.48, ALogP 2.11, HBA 11, HBD 2, PSA 155.5, QED 0.35
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(Cl)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: AZMPUBACSWPBFN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of [3H]DPCPX binding in HEK293 membranes expressing human A2B adenosine receptors
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 483.96, ALogP 2.94, HBA 8, HBD 2, PSA 119.6, QED 0.4
Compound (SMILES): C[C@H](Cc1ccc2c(c1)OC(C(=O)[O-])(C(=O)[O-])O2)NC[C@H](O)c1cccc(Cl)c1.[Na+].[Na+]
InChIKey: FUZBPOHHSBDTJQ-CFOQQKEYSA-L
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26255
Assay: Agonistic activity towards beta-3 adrenoceptor. Mean concentration required to produce 50% relaxation of detrusor before the addition in the ferret detrusor
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 421.83, ALogP 2.23, HBA 6, HBD 4, PSA 125.32, QED 0.48
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(C(=O)OCC)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: BVABUBJIQWDRNZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of [3H]DPCPX binding in HEK293 membranes expressing human A2B adenosine receptors
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 537.58, ALogP 2.3, HBA 11, HBD 2, PSA 155.13, QED 0.28
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(C)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: HOGCLPARQOFEGN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of [3H]DPCPX binding in HEK293 membranes expressing human A2B adenosine receptors
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 479.54, ALogP 2.43, HBA 9, HBD 2, PSA 128.83, QED 0.38
Compound (SMILES): COc1ccc(OC)c(CN(C)c2cnc3nc(N)nc(N)c3c2)c1
InChIKey: HZTFNSCZLJLPEO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 340.39, ALogP 1.84, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(Br)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: ZIBWFVDSZPVPJC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of [3H]DPCPX binding in HEK293 membranes expressing human A2B adenosine receptors
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 544.41, ALogP 2.89, HBA 9, HBD 2, PSA 128.83, QED 0.33
Compound (SMILES): CCCN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: HLRBSTGXOFUEHW-OAHLLOKOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 311.38, ALogP 3.34, HBA 4, HBD 3, PSA 63.93, QED 0.74
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IQPNAANSBPBGFQ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human tyrosinase expressed in HEK293 cells using L-tyrosine as substrate and DOPA as cofactor by indirect spectrophotometric method
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): C[C@@H](NC(=O)N1C(=O)CC1SCC(=O)c1ccccc1)c1ccccc1
InChIKey: NFOKGPFWOJHSOP-MJTSIZKDSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against Cathepsin B
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 368.46, ALogP 3.63, HBA 4, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(F)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: NAJAEXIYPDYMBU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of [3H]DPCPX binding in HEK293 membranes expressing human A2B adenosine receptors
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 483.5, ALogP 2.26, HBA 9, HBD 2, PSA 128.83, QED 0.38
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCO
InChIKey: HXYVTAGFYLMHSO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 299.5, ALogP 4.58, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccccc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: RFKPZXFRRYQWPP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of [3H]DPCPX binding in HEK293 membranes expressing human A2B adenosine receptors
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 449.52, ALogP 2.29, HBA 8, HBD 2, PSA 119.6, QED 0.43
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccccc4)n(C)n3)[nH]c2n(CCC)c1=O
InChIKey: AYYASGARJDRQBY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of [3H]DPCPX binding in HEK293 membranes expressing human A2B adenosine receptors
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 449.52, ALogP 2.29, HBA 8, HBD 2, PSA 119.6, QED 0.43
Compound (SMILES): C[C@@H](NC(=O)N1C(=O)CC1SCc1ccncc1)c1ccccc1
InChIKey: MWVKFPISUVORPM-FWJOYPJLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against Cathepsin B
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 341.44, ALogP 3.34, HBA 4, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(Cl)c(Cl)c4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: OESRCCUPNGDTIR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of [3H]DPCPX binding in HEK293 membranes expressing human A2B adenosine receptors
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 534.4, ALogP 3.43, HBA 9, HBD 2, PSA 128.83, QED 0.34
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: FQZYTYWMLGAPFJ-OQKDUQJOSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.52, ALogP 6, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): C[C@@H](NC(=O)N1C(=O)CC1SCc1ccccn1)c1ccccc1
InChIKey: LCGYIRWTNHYFRQ-FWJOYPJLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against Cathepsin B
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 341.44, ALogP 3.34, HBA 4, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)N1C(=O)CC1SCc1cccnc1)c1ccccc1
InChIKey: PDQOUDXGMUCGEB-FWJOYPJLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against Cathepsin B
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 341.44, ALogP 3.34, HBA 4, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)N1C(=O)CC1SCCc1ccccc1)c1ccccc1
InChIKey: GBRXDJXBNYEGBU-NYRJJRHWSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against Cathepsin B
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 354.48, ALogP 3.99, HBA 3, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(I)cc4)nc3)[nH]c2n(CCC)c1=O
InChIKey: WGRAZIVXYYXTOP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of [3H]DPCPX binding in HEK293 membranes expressing human A2B adenosine receptors
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 588.41, ALogP 3.39, HBA 8, HBD 2, PSA 123.9, QED 0.29
Compound (SMILES): COc1cc(CNc2cnc3nc(N)nc(N)c3c2)cc(OC)c1
InChIKey: GAUCRBLDLNZZFQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against recombinant sf dihydrofolate reductase(in 50 uM dihydrofolic acid)
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 326.36, ALogP 1.82, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(OCc5ccccc5)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: YJWWRRYUAYGZCB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of [3H]DPCPX binding in HEK293 membranes expressing human A2B adenosine receptors
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 555.64, ALogP 3.87, HBA 9, HBD 2, PSA 128.83, QED 0.25
Compound (SMILES): COc1ccc(OC)c(CNc2cnc3nc(N)nc(N)c3c2)c1
InChIKey: CVKTUICDKSUYDI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 50 uM dihydrofolic acid)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 326.36, ALogP 1.82, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1
InChIKey: XWCCXDBXMCTZPW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 50 uM dihydrofolic acid)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 340.39, ALogP 1.84, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1O
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of wild type full length recombinant alpha-synuclein (unknown origin) expressed in Escherichia coli by spectrophotometric analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 194.19, ALogP 1.5, HBA 3, HBD 2, PSA 66.76, QED 0.72
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc5c(c4)OCO5)nn3C)[nH]c2n(CCC)c1=O
InChIKey: IQVGXCPJELEFKC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of [3H]DPCPX binding in HEK293 membranes expressing human A2B adenosine receptors
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 493.52, ALogP 2.02, HBA 10, HBD 2, PSA 138.06, QED 0.38
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(C)c(C)c4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: FCMUQGWJTIVYIU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of [3H]DPCPX binding in HEK293 membranes expressing human A2B adenosine receptors
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 493.57, ALogP 2.74, HBA 9, HBD 2, PSA 128.83, QED 0.37
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: UCHDWCPVSPXUMX-TZIWLTJVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: DRUGMATRIX: Dopamine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: Ki = 2067 nM (pChEMBL 5.679999828338623)
Descriptors: MW 586.2, ALogP 8.95, HBA 4, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(N)cc3)[nH]c2n(CCC)c1=O
InChIKey: OVKATKHCHDIEJO-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 327.39, ALogP 1.96, HBA 6, HBD 2, PSA 98.7, QED 0.7
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: GKHRDWHFKKUYAX-KSZLIROESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 389.5, ALogP 1.82, HBA 4, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): c1ccc2c(NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: ITZOKHKOFJOBFS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 492.71, ALogP 8.02, HBA 4, HBD 2, PSA 49.84, QED 0.22
Compound (SMILES): NC/C=C/C(=O)O
InChIKey: FMKJUUQOYOHLTF-OWOJBTEDSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Agonist activity at human GABAc Rho1 receptor expressed in Xenopus oocytes assessed as whole cell current production by two electrode voltage clamp method
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 101.11, ALogP -0.41, HBA 2, HBD 2, PSA 63.32, QED 0.46
Compound (SMILES): Cc1sc(C)c2c1CCC=C2c1c[nH]cn1
InChIKey: RLKWQKZPCMICPS-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity towards alpha-2C adrenergic receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 230.34, ALogP 3.47, HBA 2, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): Cc1cc(C)n(CCCCC[S+]([O-])c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)n1
InChIKey: POQMHHDKXWTFHB-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Compound was evaluated for inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in microsomes from rat liver
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 432.59, ALogP 5.54, HBA 4, HBD 1, PSA 69.56, QED 0.28
Compound (SMILES): CC1C2Cc3ccc(O)cc3C1(C)CCN2CC1CC1
InChIKey: YQYVFVRQLZMJKJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from KOR in guinea pig brain membranes after 60 mins by scintillation counting method
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 271.4, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): Cc1cc(C)n(CCCCCSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)n1
InChIKey: UUPITLNVYVCTFW-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Concentration required for the inhibition of Cholesterol O-acyl transferase from cholesterol fed rabbit gut
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 416.59, ALogP 6.52, HBA 4, HBD 1, PSA 46.5, QED 0.25
Compound (SMILES): Cc1cc(C)n(CCCCC2(C)COC(c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)OC2)n1
InChIKey: MTDRWJLSTNOLOR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibitory concentration was evaluated as concentration required to inhibit 50% of the Acyl coenzyme A:cholesterol acyltransferase 1 activity obtained from human THP-1 macrophage enzyme
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 470.62, ALogP 6.48, HBA 5, HBD 1, PSA 64.96, QED 0.3
Compound (SMILES): O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1.[Cl-].[Cl-]
InChIKey: ZIFJVJZWVSPZLE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of VX-inhibited human acetylcholinesterase assessed as dissociation constant
Measurement: Kd = 32000 nM (pChEMBL 4.5)
Descriptors: MW 288.31, ALogP 0.51, HBA 5, HBD 2, PSA 82.17, QED 0.35
Compound (SMILES): NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1.[Cl-].[Cl-]
InChIKey: QELSIJXWEROXOE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by spectrophotometry based Ellman's assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 288.31, ALogP -0.2, HBA 4, HBD 2, PSA 92.67, QED 0.33
Compound (SMILES): COc1ccc(OC)c(CCN)c1
InChIKey: WNCUVUUEJZEATP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 181.24, ALogP 1.2, HBA 3, HBD 1, PSA 44.48, QED 0.76
Compound (SMILES): O=C1C2CCCN2C(=O)CN1CN1CCN(c2cccc3ccccc23)CC1
InChIKey: CTZWGZSINBFHFD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine D2 receptor in rat striatum membranes using [3H]raclopride as radioligand
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 378.48, ALogP 1.75, HBA 4, HBD 0, PSA 47.1, QED 0.82
Compound (SMILES): CC1(CO)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1
InChIKey: WTRKWLHEIVJAHM-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory concentration was evaluated as concentration required to inhibit 50% activity of the rabbit artery Acyl coenzyme A:cholesterol acyltransferase 1
Measurement: IC50 > 8500 nM (pChEMBL 5.071000099182129)
Descriptors: MW 350.42, ALogP 3.79, HBA 4, HBD 2, PSA 67.37, QED 0.75
Compound (SMILES): COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3[nH]c4ccccc4c3C(C)C)cc2)cc1OC
InChIKey: KWAAABBJIYOBAJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 550.72, ALogP 6.08, HBA 6, HBD 1, PSA 80.86, QED 0.2
Compound (SMILES): Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
InChIKey: IFKLAQQSCNILHL-QHAWAJNXSA-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 327.47, ALogP 3.37, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1
InChIKey: FJDDSMSDZHURBJ-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) incubated at 23 degC by MTT assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 358.18, ALogP 2.46, HBA 2, HBD 2, PSA 54.12, QED 0.83
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 218.26, ALogP 1.55, HBA 2, HBD 3, PSA 65.12, QED 0.73
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1
InChIKey: FOUVTBKPJRMLPE-FMIVXFBMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.49, ALogP 5.88, HBA 2, HBD 1, PSA 54.37, QED 0.54
Compound (SMILES): COc1cccc(Cc2oc3ccc(OC)cc3c2CCNC(C)=O)c1
InChIKey: GNWDMICUDNQPEK-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 353.42, ALogP 3.72, HBA 4, HBD 1, PSA 60.7, QED 0.7
Compound (SMILES): CCN(CC)CCOC(=O)c1cc(Cl)c(N)cc1OC
InChIKey: FFNWMBDISAYHDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity at 5HT3 receptor
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 300.79, ALogP 2.43, HBA 5, HBD 1, PSA 64.79, QED 0.62
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: RRGMXBQMCUKRLH-CTNGQTDRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against acetylcholinesterase in human RBC
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 359.51, ALogP 4.11, HBA 4, HBD 1, PSA 44.81, QED 0.74
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: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 95283.4 nM (pChEMBL 4.019999980926514)
Descriptors: MW 393.35, ALogP -2.68, HBA 8, HBD 5, PSA 196.22, QED 0.18
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: Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 319.19, ALogP 3.81, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): CN(C)C(=O)OC1=C(c2ccccc2)Sc2ccccc2-n2cccc21
InChIKey: FGXDSIINDRBSII-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 362.45, ALogP 5.11, HBA 4, HBD 0, PSA 34.47, QED 0.64
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)cn2C
InChIKey: GSMWHFKFNGUYRN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1A expressed in HEK293 cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 246.31, ALogP 1.87, HBA 3, HBD 1, PSA 43.26, QED 0.89
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccccc12
InChIKey: NVUGEQAEQJTCIX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
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: Displacement of [125I]2-iodomelatonin from human recombinant MT2 receptor expressed in African green monkey COS7 cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 279.38, ALogP 3.66, HBA 1, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccccn1
InChIKey: UYYLCENCUQKANA-MDZDMXLPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 209.25, ALogP 2.98, HBA 2, HBD 0, PSA 29.96, QED 0.57
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), Mus musculus
UniProt: P51675
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 445.01, ALogP 5.91, HBA 3, HBD 1, PSA 47.26, QED 0.49
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 Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 50 uM dihydrofolic acid)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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]GBR-12935 binding to the dopamine transporter.
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 284.75, ALogP 2.61, HBA 3, HBD 1, PSA 35.83, QED 0.87
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: Agonistic activity against C-C chemokine receptor type 3 by displacing Eotaxin-2 radioligand, using [Ca2+] mobilization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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: 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 = 112.2 nM (pChEMBL 6.949999809265137)
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: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
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: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase pre-incubated for 30 mins followed by xanthine addition and measured every 30 secs for 5 mins by spectrophotometry
Measurement: IC50 = 71300 nM (pChEMBL 4.150000095367432)
Descriptors: MW 224.26, ALogP 3.29, HBA 2, HBD 1, PSA 37.3, QED 0.64
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 955.17, ALogP -0.11, HBA 13, HBD 11, PSA 329.92, QED 0.04
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)N4CCN(C)CC4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: ICUFEIBYBQGQEY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibitory activity against cAMP production in CHO cells transfected with human A2B adenosine receptor
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibitory activity against cAMP production in CHO cells transfected with human A2B adenosine receptor
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 534.62, ALogP 1.83, HBA 10, HBD 1, PSA 123.28, QED 0.35
Compound (SMILES): Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O
InChIKey: MDNWOSOZYLHTCG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 269.13, ALogP 4, HBA 2, HBD 2, PSA 40.46, QED 0.86
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
InChIKey: JFIOVJDNOJYLKP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 8147.15 nM (pChEMBL 5.090000152587891)
Descriptors: MW 356.06, ALogP 5.86, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): NC/C=C\C(=O)O
InChIKey: FMKJUUQOYOHLTF-UPHRSURJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 101.1, ALogP -0.41, HBA 2, HBD 2, PSA 63.32, QED 0.46
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIKey: JLRGJRBPOGGCBT-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 270.35, ALogP 1.78, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1
InChIKey: OELFLUMRDSZNSF-BRWVUGGUSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35956
Assay: TP_TRANSPORTER: inhibition of PAH uptake in Xenopus laevis oocytes
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 317.43, ALogP 3.26, HBA 2, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: KJHHAPASNNVTSN-KPKJPENVSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 238.29, ALogP 3.59, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCCC1
InChIKey: RVFIAQAAZUEPPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: 5-hydroxytryptamine 4 receptor agonist activity was determined by the relaxation of the carbachol-contracted rat esophageal tunica muscularis mucosae
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 312.8, ALogP 2.57, HBA 5, HBD 1, PSA 64.79, QED 0.67
Compound (SMILES): CC(=O)NCCc1c(Cc2ccccc2)[nH]c2ccccc12
InChIKey: WVVXBPKOIZGVNS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.38, ALogP 3.44, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(OCc5ccccc5C(F)(F)F)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: UGLKCRFKQYPIAS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibitory activity against cAMP production in CHO cells transfected with human A2B adenosine receptor
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 623.64, ALogP 4.89, HBA 9, HBD 2, PSA 128.83, QED 0.22
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: IYRMWMYZSQPJKC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in insect Sf21 cells by EIA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): C[C@@H](NC(=O)N1C(=O)CC1Sc1ccccc1)c1ccccc1
InChIKey: JKAFBTSIQWNSFP-FWJOYPJLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against Cathepsin B
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 326.42, ALogP 3.81, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): O=C(O)CCCCC1CCSS1
InChIKey: AGBQKNBQESQNJD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 206.33, ALogP 2.79, HBA 3, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(OC)c(OC)c4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: SYFQQOOSOMYQIV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibitory activity against cAMP production in CHO cells transfected with human A2B adenosine receptor
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 525.57, ALogP 2.14, HBA 11, HBD 2, PSA 147.29, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
InChIKey: CWVRJTMFETXNAD-JUHZACGLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 354.31, ALogP -0.65, HBA 8, HBD 6, PSA 164.75, QED 0.23
Compound (SMILES): Cc1ccc2c(c1)c1c3n2CCNC3CCC1
InChIKey: IWVRVEIKCBFZNF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 18461.2 nM (pChEMBL 4.730000019073486)
Descriptors: MW 226.32, ALogP 2.93, HBA 2, HBD 1, PSA 16.96, QED 0.73