lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1CCC(=O)O
InChIKey: RSLROHSQFVXOLQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Maximum transcriptional activation of human PPAR delta receptor
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 435.47, ALogP 6.04, HBA 4, HBD 1, PSA 59.42, QED 0.49
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1cccs1
InChIKey: CHQKWUIJHAGTDS-DOFZRALJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 cannabinoid receptor using [3H]CP-55940 in HEK293 EBNA transfected cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 399.64, ALogP 7.51, HBA 2, HBD 1, PSA 29.1, QED 0.23
Compound (SMILES): CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccc(OC(=O)N(C)C)cc1
InChIKey: JNWQHLUYBJFULU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WMX0
Assay: Inhibition of [3H]NMS binding to cerebral cortex membranes which contain predominantly the Muscarinic acetylcholine receptor M1 subtypes
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 412.53, ALogP 3.94, HBA 5, HBD 0, PSA 59.08, QED 0.58
Compound (SMILES): CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccc(O)cc1
InChIKey: WFXACEPWPCLBGC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WMX0
Assay: Inhibition of [3H]NMS binding to cerebral cortex membranes which contain predominantly the Muscarinic acetylcholine receptor M1 subtypes
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 341.45, ALogP 3.58, HBA 4, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3
InChIKey: RUZIUYOSRDWYQF-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.43, ALogP 3.47, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): c1ccc(-c2ccccn2)nc1
InChIKey: ROFVEXUMMXZLPA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 156.19, ALogP 2.14, HBA 2, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): c1cnc2c(c1)ccc1cccnc12
InChIKey: DGEZNRSVGBDHLK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 180.21, ALogP 2.78, HBA 2, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): O=P(O)(O)CN[C@@H](CC#Cc1ccccc1F)c1nnn[nH]1
InChIKey: ZVYGKCUEVQFXLW-NSHDSACASA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 325.24, ALogP 0.55, HBA 5, HBD 4, PSA 124.02, QED 0.47
Compound (SMILES): COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1
InChIKey: CJOFXWAVKWHTFT-XSFVSMFZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT in HEK293 cells by Topcount scintillation analysis
Measurement: Ki = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 318.34, ALogP 3.2, HBA 4, HBD 1, PSA 56.84, QED 0.43
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(/C=C/C(=O)O)cc1)c1ccccc1
InChIKey: HJQQVNIORAQATK-DDJBQNAASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha receptor (unknown origin)
Measurement: IC50 = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 354.45, ALogP 6.15, HBA 1, HBD 1, PSA 37.3, QED 0.43
Compound (SMILES): CC12CC3CC(C)(C1)CC(N)(C3)C2
InChIKey: BUGYDGFZZOZRHP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 179.31, ALogP 2.69, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)c(OC(C)CO)c1
InChIKey: WERWDDKHJRXHAF-RNGUFSMASA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin B receptor
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 520.58, ALogP 4.38, HBA 8, HBD 3, PSA 119.37, QED 0.38
Compound (SMILES): Cc1cc2nc(/C=C/c3cccnc3)[nH]c2cc1C
InChIKey: HBVOFLLJSMHEQA-AATRIKPKSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 249.32, ALogP 3.75, HBA 2, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): CCCn1c(=O)[nH]c2cc(-c3ccccc3)[nH]c2c1=O
InChIKey: BPDPDYKJBCCINO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2B receptor
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 269.3, ALogP 2.09, HBA 3, HBD 2, PSA 70.65, QED 0.76
Compound (SMILES): Cn1c(=O)[nH]c2cc(-c3ccccc3)[nH]c2c1=O
InChIKey: OCIVKCYXPVPVPT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to A1 adenosine receptor from rat cortical membrane in presence of [3H]R-(phenylisopropyl)-adenosine
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 241.25, ALogP 1.22, HBA 3, HBD 2, PSA 70.65, QED 0.67
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)OC)cc3)nc2c1=O
InChIKey: ODCPSSJTGJRWRN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]PSB-11 binding to human Adenosine A3 receptor
Measurement: Ki = 80.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 358.35, ALogP 1.04, HBA 7, HBD 2, PSA 119.07, QED 0.64
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc2c1=O
InChIKey: BOYRWECKNBCGJS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]PSB-11 binding to human Adenosine A3 receptor
Measurement: Ki = 1192 nM (pChEMBL 5.920000076293945)
Descriptors: MW 358.35, ALogP 1.34, HBA 6, HBD 3, PSA 130.07, QED 0.58
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)OCCc1cccs1
InChIKey: KCGLTUBCAGZLHP-XYOKQWHBSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 315.35, ALogP 2.85, HBA 6, HBD 2, PSA 90.55, QED 0.38
Compound (SMILES): Cc1ccc(Nc2nc(O)c3[nH]cnc3n2)cc1
InChIKey: HFXAMEWMAYIKHR-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 1
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 241.25, ALogP 2.11, HBA 5, HBD 3, PSA 86.72, QED 0.64
Compound (SMILES): O=C(O)CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NCP(=O)(O)O
InChIKey: MVRLTBIHUWUGAR-KRWDZBQOSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: The compound was tested in vitro for inhibition of Neutral endopeptidase by using ANF(atrial natriuretic factor) as substrate
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 406.38, ALogP 1.58, HBA 4, HBD 5, PSA 135.96, QED 0.38
Compound (SMILES): COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)c(CC(C)CO)c1
InChIKey: KBHRSNOQJNLUNL-DULCMVPVSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin B receptor
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 518.61, ALogP 4.79, HBA 7, HBD 3, PSA 110.14, QED 0.37
Compound (SMILES): CCc1cccc(Nc2nc(O)c3[nH]cnc3n2)c1
InChIKey: RPKIAWXFDCYUPC-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 2
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 255.28, ALogP 2.36, HBA 5, HBD 3, PSA 86.72, QED 0.67
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccccc5OC)CC4)cc3)nc2c1=O
InChIKey: YZDSUMFAGBKOQD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]PSB-11 binding to human Adenosine A3 receptor
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 532.6, ALogP 2.62, HBA 8, HBD 2, PSA 125.55, QED 0.34
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)N4CCN(Cc5ccccc5)CC4)cc3)nc2c1=O
InChIKey: AARZBDDJPFYPSG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2B receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 516.6, ALogP 2.6, HBA 7, HBD 2, PSA 116.32, QED 0.35
Compound (SMILES): Oc1[nH]c(Nc2ccccc2)nc2ncnc1-2
InChIKey: JDCULXHGRMPCAM-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 1
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 227.23, ALogP 1.75, HBA 5, HBD 3, PSA 86.72, QED 0.62
Compound (SMILES): Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: LEZWWPYKPKIXLL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 381.69, ALogP 5.8, HBA 3, HBD 0, PSA 27.05, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H](C(=O)NC(C)(C)C)c2ccccc2)CC1
InChIKey: UMTDAKAAYOXIKU-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards the 5-hydroxytryptamine 1A receptor was evaluated
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 395.55, ALogP 3.52, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: SGTNSNPWRIOYBX-MHZLTWQESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.61, ALogP 5.09, HBA 6, HBD 0, PSA 63.95, QED 0.42
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: XSMYYYQVWPZWIZ-IDTAVKCVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: In vitro inhibition of human neutrophil activation via Adenosine A2A receptor.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 369.81, ALogP 0.45, HBA 9, HBD 4, PSA 125.55, QED 0.57
Compound (SMILES): CCSCc1ccc2c(c1)c1c3c(c4c5ccccc5n5c4c1n2[C@@]1(C)O[C@@H]5C[C@]1(O)C(=O)OC)C(=O)NC3
InChIKey: UFLRHQRKTYVKGB-RIGQTMPJSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of NGF high affinity receptor tyrosine kinase TrkA
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 541.63, ALogP 4.91, HBA 8, HBD 2, PSA 94.72, QED 0.31
Compound (SMILES): CCSCc1ccc2c(c1)c1c3c(c4c5ccccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O
InChIKey: LYFDGRJCBMWOKJ-RIGQTMPJSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of NGF high affinity receptor tyrosine kinase TrkA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 541.63, ALogP 4.91, HBA 8, HBD 2, PSA 94.72, QED 0.31
Compound (SMILES): COc1c(OC)c(OC(C)=O)c2cc(Cl)ccc2c1OC(C)=O
InChIKey: IFWMVQUGSGWCRP-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 14390 nM (pChEMBL 4.840000152587891)
Descriptors: MW 338.74, ALogP 3.36, HBA 6, HBD 0, PSA 71.06, QED 0.63
Compound (SMILES): CCn1c(=O)[nH]c2[nH]c(-c3ccccc3)nc2c1=O
InChIKey: CLFCOXMMCBVJJB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]PSB-11 binding to human Adenosine A3 receptor
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 256.26, ALogP 1.1, HBA 4, HBD 2, PSA 83.54, QED 0.72
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C(=O)OC)cc4)cc3)nc2c1=O
InChIKey: YKKVZODYHDNTJR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]PSB-11 binding to human Adenosine A3 receptor
Measurement: Ki = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 491.5, ALogP 2.68, HBA 8, HBD 3, PSA 148.17, QED 0.3
Compound (SMILES): CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1
InChIKey: FZSPJBYOKQPKCD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 255.75, ALogP 2.55, HBA 3, HBD 1, PSA 52.32, QED 0.84
Compound (SMILES): CNC/C=C(/c1ccc(Br)cc1)c1cccnc1
InChIKey: AZFZKANGXPSDEA-NVNXTCNLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of accumulation of [14C]5-HT (5-HT) in mouse brain slices
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 303.2, ALogP 3.5, HBA 2, HBD 1, PSA 24.92, QED 0.93
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: NGCFKFBXSAWULW-DZZYDSNESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ET A receptor from rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 837.98, ALogP 1.3, HBA 9, HBD 10, PSA 293.67, QED 0.06
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)NCCO)cc3)nc2c1=O
InChIKey: OKIZRSLVLMFZQA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2B receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 387.4, ALogP -0.02, HBA 7, HBD 4, PSA 142.1, QED 0.43
Compound (SMILES): CCC(CO)Cc1cc(OC)ccc1[C@@H]1c2nc(NC(C)C)ccc2[C@H](c2ccc3c(c2)OCO3)[C@H]1C(=O)O
InChIKey: CICVRMZHTUTILV-NBNHAXFZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin B receptor
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 532.64, ALogP 5.18, HBA 7, HBD 3, PSA 110.14, QED 0.33
Compound (SMILES): COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)c(CC(C)C(=O)N(C)C)c1
InChIKey: IDRPGYTWDRQQOE-NBNHAXFZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin B receptor
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 559.66, ALogP 4.88, HBA 7, HBD 2, PSA 110.22, QED 0.38
Compound (SMILES): CC(CC(=O)O)NC(=O)C(CC(=O)NO)Cc1ccccc1
InChIKey: UKHIXBAHBRUVMS-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of Aminopeptidase N activity in pig kidney with 10 nM [3H]Leu-enkephalin as substrate
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 308.33, ALogP 0.72, HBA 4, HBD 4, PSA 115.73, QED 0.42
Compound (SMILES): CNC/C=C(/c1ccc(Cl)cc1)c1cccnc1
InChIKey: IJBZBGVEDKSOHI-NVNXTCNLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of accumulation of [14C]5-HT (5-HT) in mouse brain slices
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 258.75, ALogP 3.39, HBA 2, HBD 1, PSA 24.92, QED 0.91
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)O)cc1
InChIKey: VDKFCCZUCXYILI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of CA-2 (unknown origin) after 15 mins by CO2 hydration assay
Measurement: IC50 = 3623 nM (pChEMBL 5.440000057220459)
Descriptors: MW 229.26, ALogP 0.36, HBA 3, HBD 2, PSA 83.47, QED 0.78
Compound (SMILES): COc1cccc(-n2c(CCc3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)c1
InChIKey: AAYKUORGNKPQCI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 sulfate binding to cholecystokinin type B receptor in mouse brain membranes.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 474.36, ALogP 5.42, HBA 4, HBD 1, PSA 59.91, QED 0.37
Compound (SMILES): O=C(O)C(=O)O.c1ccc(OCCNCC2COC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: JAHHZJFOTROQSY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Affinity constant towards human recombinant Alpha-1B adrenergic receptor using [3H]prazosin (from CHO cells) as radioligand by radioligand binding assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 375.47, ALogP 3.97, HBA 4, HBD 1, PSA 39.72, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: NGCFKFBXSAWULW-CXDMSSIXSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Displacement of [125I]ET1 from Endothelin B receptor of rat cerebellum
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 837.98, ALogP 1.3, HBA 9, HBD 10, PSA 293.67, QED 0.06
Compound (SMILES): COCC(C)Cc1cc(OC)ccc1[C@@H]1c2nc(NC(C)C)ccc2[C@H](c2ccc3c(c2)OCO3)[C@H]1C(=O)O
InChIKey: HWNXCQQEFQWPHX-NBNHAXFZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin B receptor
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 532.64, ALogP 5.44, HBA 7, HBD 2, PSA 99.14, QED 0.36
Compound (SMILES): COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)c(CC(O)CO)c1
InChIKey: HAZBSXKXEZHGFW-XZYOMFCLSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin B receptor
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 520.58, ALogP 3.51, HBA 8, HBD 4, PSA 130.37, QED 0.33
Compound (SMILES): NC(CCc1ccccc1)[PH](=O)O
InChIKey: BFYOJKDRJIERJF-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P28839
Assay: Inhibition of pig recombinant leucine aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 7.69 nM (pChEMBL 8.109999656677246)
Descriptors: MW 199.19, ALogP 1.37, HBA 2, HBD 2, PSA 63.32, QED 0.72
Compound (SMILES): CC(C)Oc1cccc(-n2c(CCc3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)c1
InChIKey: KUECXUACQOYKNB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 502.41, ALogP 6.2, HBA 4, HBD 1, PSA 59.91, QED 0.3
Compound (SMILES): COc1ccccc1OCCNCC1COC(c2ccccc2)(c2ccccc2)O1.O=C(O)C(=O)O
InChIKey: DOMFTTQPMVIEJM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Affinity constant towards human recombinant Alpha-1A adrenergic receptor using [3H]prazosin (from CHO cells) as radioligand by radioligand binding assay
Measurement: Ki = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 405.49, ALogP 3.98, HBA 5, HBD 1, PSA 48.95, QED 0.55
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(C(F)(F)F)c2)c2ccccc21
InChIKey: BSEAIIVNBLDSER-SJCJKPOMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 339.79, ALogP 5.55, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): COc1ccc(C(=O)N2CCCC2=O)cc1
InChIKey: ZXNRTKGTQJPIJK-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 219.24, ALogP 1.46, HBA 3, HBD 0, PSA 46.61, QED 0.71
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: VGKDLMBJGBXTGI-SJCJKPOMSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Inhibition of LuxR-dependent quorum sensing in Vibrio fischeri assessed as reduction of 3-oxo-C6-HSL-induced bioluminescence intensity
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): NC(=O)CN1CCCC1=O
InChIKey: GMZVRMREEHBGGF-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 142.16, ALogP -0.91, HBA 2, HBD 1, PSA 63.4, QED 0.54
Compound (SMILES): NC(=O)CN1CC(O)CC1=O
InChIKey: IHLAQQPQKRMGSS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 158.16, ALogP -1.94, HBA 3, HBD 2, PSA 83.63, QED 0.49
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(=N)N)c2)n1
InChIKey: APFKCRTWNKCURW-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 474.55, ALogP 3.03, HBA 6, HBD 4, PSA 156.95, QED 0.25
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)Nc2ccc(Cl)cn2)c1F
InChIKey: KMIKBHPGALQZDC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory effect on recombinant HIV- 1 reverse transcriptase which has a mutation Tyr 181 to Cys 181 (clone 90)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 353.78, ALogP 3.26, HBA 4, HBD 2, PSA 72.48, QED 0.84
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: ZUBDGKVDJUIMQQ-UBFCDGJISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Compound was evaluated for the binding affinity to Endothelin A receptor in the rat aorta
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 2491.95
Compound (SMILES): Cn1nnc2c(C(N)=O)ncn2c1=O
InChIKey: BPEGJWRSRHCHSN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 194.15, ALogP -2.08, HBA 7, HBD 1, PSA 108.17, QED 0.56
Compound (SMILES): CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: KYHQZNGJUGFTGR-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 238.25, ALogP -1.19, HBA 7, HBD 1, PSA 82.05, QED 0.71
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1
InChIKey: YSVRMVCVENRWPF-KGENOOAVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin was determined
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 452.51, ALogP 3.62, HBA 4, HBD 4, PSA 139.13, QED 0.26
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(Br)cc3)nc2c1=O
InChIKey: SGDDWGHVEWPBQA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]PSB-11 binding to human Adenosine A3 receptor
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 349.19, ALogP 2.25, HBA 4, HBD 2, PSA 83.54, QED 0.76
Compound (SMILES): CCC(=O)C1C2CCC(CC1c1ccc3ccccc3c1)N2
InChIKey: OLNNUDMXMOFMLE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity in displacing [125I]- RTI-55 binding to dopamine transporter in rat striatal membranes
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 293.41, ALogP 4.04, HBA 2, HBD 1, PSA 29.1, QED 0.92
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)[O-])cc3)[nH]c2n(CCC)c1=O.[K+]
InChIKey: SWTMHNGSYKBYJL-UHFFFAOYSA-M
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]PSB-11 binding to human Adenosine A3 receptor
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 392.44, ALogP 1.62, HBA 7, HBD 2, PSA 127.05, QED 0.61
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(C(=O)O)cc3)nc2c1=O
InChIKey: LMILITTYMRTXLT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2B receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 328.33, ALogP 1.58, HBA 5, HBD 3, PSA 120.84, QED 0.66
Compound (SMILES): O=C(O)c1ccccc1NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: WCDQNOJBPPWZNB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 327.36, ALogP 3.34, HBA 3, HBD 2, PSA 83.47, QED 0.77
Compound (SMILES): CC(C)C[C@H](N)CS
InChIKey: GXEDNWSUKCJLLB-LURJTMIESA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of FLAG-tagged human recombinant Aminopeptidase N
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 133.26, ALogP 1.29, HBA 2, HBD 2, PSA 26.02, QED 0.56
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccccc2)c2ccccc21
InChIKey: NVXPZMLRGBVYQV-YOEHRIQHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 237.35, ALogP 3.87, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): C#CCn1c(=O)[nH]c2[nH]c(-c3ccc(Br)cc3)nc2c1=O
InChIKey: MZKFWENNHZOFBS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]PSB-11 binding to human Adenosine A3 receptor
Measurement: Ki = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 345.16, ALogP 1.48, HBA 4, HBD 2, PSA 83.54, QED 0.69
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(C3CCCC3)nc2c1=O
InChIKey: CUGZRZZLABJZOU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity of specific [3H]R-PIA binding to rat Adenosine A1 receptor in HEK293 cells
Measurement: Ki = 7.68 nM (pChEMBL 8.119999885559082)
Descriptors: MW 262.31, ALogP 1.48, HBA 4, HBD 2, PSA 83.54, QED 0.88
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)c(-c2ccc(S(N)(=O)=O)cc2)o1
InChIKey: HYEBIIAQOZKAGA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity towards human platelet recombinant Prostaglandin G/H synthase 1
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 332.36, ALogP 3.1, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): CN(C)CCC(c1ccc(Br)cc1)c1ccccn1
InChIKey: ZDIGNSYAACHWNL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 18167.3 nM (pChEMBL 4.739999771118164)
Descriptors: MW 319.25, ALogP 3.93, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccc(Cl)cc2)c2ccccc21
InChIKey: LLMOMOOMHWFGRN-WMLDXEAASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 271.79, ALogP 4.53, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1
InChIKey: OYPPVKRFBIWMSX-SXGWCWSVSA-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(O)ccc3O)[nH]c2n(CCC)c1=O
InChIKey: DLDHUFPWURKGLI-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 344.37, ALogP 1.78, HBA 7, HBD 3, PSA 113.14, QED 0.61
Compound (SMILES): CN(C)C(=O)Oc1ccc[n+](C)c1.[Br-]
InChIKey: VNYBTNPBYXSMOO-UHFFFAOYSA-M
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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 181.22, ALogP 0.57, HBA 2, HBD 0, PSA 33.42, QED 0.59
Compound (SMILES): CN[C@H]1CC[C@@H](c2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: NDGVHAIWRUCUAO-YOEHRIQHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 305.34, ALogP 4.89, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIKey: OROAFUQRIXKEMV-LDADJPATSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.52, ALogP 4.74, HBA 5, HBD 2, PSA 92.42, QED 0.46
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CCCC1[C@H]2O
InChIKey: CTLFZKBHJPSVMV-SHARSMKWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards opioid receptor kappa 1
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 247.34, ALogP 1.88, HBA 3, HBD 2, PSA 43.7, QED 0.8
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CCCC1C2
InChIKey: ZQJGRSYDDMBMPJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: The opioid activity against the mu-receptor in the isolated guinea pig ileum(GPI)
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 231.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): Cc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1/C=C/C(=O)O
InChIKey: MRQBQZNVLNJRQR-UXBLZVDNSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity for human PPAR delta receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 433.45, ALogP 6.12, HBA 4, HBD 1, PSA 59.42, QED 0.48
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(CCC(=O)O)cc1
InChIKey: MAJOKGVPWQXGOQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity for human PPAR delta receptor
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 421.44, ALogP 5.73, HBA 4, HBD 1, PSA 59.42, QED 0.53
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC1CCOC1
InChIKey: GLNXMFJBGJTSIU-DOFZRALJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Binding affinity to vanilloid VR1 receptor using [3H]resiniferatoxin ([3H]-RTX) in rat spinal cord membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 388.59, ALogP 6.71, HBA 3, HBD 0, PSA 35.53, QED 0.17
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC1CCCO1
InChIKey: QQFFLHVQHLWKTA-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against G protein coupled Cannabinoid receptor 1 using [3H]WIN-55212-2 in rat cerebellum membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 387.61, ALogP 6.43, HBA 2, HBD 1, PSA 38.33, QED 0.24
Compound (SMILES): COc1ccc(C(C)=O)c(F)c1CCNC(=O)Nc1ccc(Cl)cn1
InChIKey: IBZIVPBFTSKDAZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory effect on wild type HIV- 1 reverse transcriptase using rCdG as template and dGTP as substrate.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 365.79, ALogP 3.45, HBA 4, HBD 2, PSA 80.32, QED 0.77
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccccc2)c2ccccc21
InChIKey: NVXPZMLRGBVYQV-WMLDXEAASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 237.35, ALogP 3.87, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccccc2)CC1)C(c1ccccc1)c1ccccc1
InChIKey: DKXNWXXUHISEHY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 426.6, ALogP 5.28, HBA 2, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(OC)cc2OC)cc1
InChIKey: HVAKUYCEWDPRCA-IZZDOVSWSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by Fluorometry
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 298.34, ALogP 3.61, HBA 4, HBD 0, PSA 44.76, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(C)=O)CSSC[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(N)=O)C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: VMHXUVFCABEZAI-TVMPERDQSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% rabbit serum albumin
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 2224.52
Compound (SMILES): CCOc1ccc(F)c(CCNC(=O)Nc2ccc(Br)cn2)c1Cl
InChIKey: UGXMERDWVUNBBX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory effect on recombinant HIV- 1 reverse transcriptase which has a mutation Tyr 181 to Cys 181 (clone 90)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 416.68, ALogP 4.4, HBA 3, HBD 2, PSA 63.25, QED 0.73
Compound (SMILES): S=C(NCCc1ccccn1)Nc1ccc(Br)cn1
InChIKey: HOCFDYZWQYGULA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity against HIV reverse transcriptase (Estimated Ki)
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 337.25, ALogP 2.77, HBA 3, HBD 2, PSA 49.84, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC)C(C)=NCC2
InChIKey: VASUQTGZAPZKFK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 205.26, ALogP 2.07, HBA 3, HBD 0, PSA 30.82, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)CC[N+](C)=C2.[I-]
InChIKey: DMOMXUSXIBJYED-UHFFFAOYSA-M
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 206.26, ALogP 1.32, HBA 2, HBD 0, PSA 21.47, QED 0.68
Compound (SMILES): CN1c2cc3c(cc2N=C(c2ccc(C(=O)O)cc2)c2ccccc21)C(C)(C)CCC3(C)C
InChIKey: YZZAIQOVMHVWBS-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 438.57, ALogP 6.98, HBA 3, HBD 1, PSA 52.9, QED 0.47
Compound (SMILES): CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2
InChIKey: MFWNKCLOYSRHCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5-HT3 receptor in guinea-pig ileum assessed as inhibition of 5HT-induced contraction
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 312.42, ALogP 2.32, HBA 4, HBD 1, PSA 50.16, QED 0.93
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIKey: LUOOAAZGJZAWFG-YOEHRIQHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 305.34, ALogP 4.89, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)cc2)c2ccccc21
InChIKey: LLMOMOOMHWFGRN-YOEHRIQHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 271.79, ALogP 4.53, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): O=C(O)[C@@H]1C[C@H](CP(=O)(O)O)CCN1
InChIKey: LPMRCCNDNGONCD-RITPCOANSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Binding affinity towards AMPA receptor using [3H]AMPA as radioligand; Inactive
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 223.16, ALogP -0.38, HBA 3, HBD 4, PSA 106.86, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCC(=O)NS(=O)(=O)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(N)=O)C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: NBWTVIDZFDKIRD-SUEVPKHKSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of amino terminally biotinylated E-76 peptide binding to immobilized fVIIa
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 2471.79
Compound (SMILES): CO/N=C(\C)c1ccc(OCc2ccc(CN3CCCCC3)cc2)cc1.O=C(O)C(=O)O
InChIKey: BMSRGMVSRAZTFD-XHMOQMQQSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Potency at histamine H1 receptor subtype, was tested on guinea pig right ileum
Measurement: Kd = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 352.48, ALogP 4.62, HBA 4, HBD 0, PSA 34.06, QED 0.54
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nc2ncccc2o1
InChIKey: YMLAXVVBJJHSKD-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibitor affinity towards enzymes of class serine hydrolase was determined using biotin or fluorescent as radioligand (FP-biotin or FP-Rh)
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 384.56, ALogP 7.44, HBA 4, HBD 0, PSA 55.99, QED 0.17
Compound (SMILES): Cc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1CCC(=O)O
InChIKey: RSLROHSQFVXOLQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity for human PPAR delta receptor
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 435.47, ALogP 6.04, HBA 4, HBD 1, PSA 59.42, QED 0.49
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1cccs1
InChIKey: CHQKWUIJHAGTDS-DOFZRALJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Binding affinity to vanilloid VR1 receptor using [3H]resiniferatoxin ([3H]-RTX) in rat spinal cord membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 399.64, ALogP 7.51, HBA 2, HBD 1, PSA 29.1, QED 0.23
Compound (SMILES): CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccc(OC(=O)N(C)C)cc1
InChIKey: JNWQHLUYBJFULU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of anticholinesterase activity by their ability to inactivate human serum butyrylcholinesterase
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 412.53, ALogP 3.94, HBA 5, HBD 0, PSA 59.08, QED 0.58
Compound (SMILES): CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccc(O)cc1
InChIKey: WFXACEPWPCLBGC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M4 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 566 nM (pChEMBL 6.25)
Descriptors: MW 341.45, ALogP 3.58, HBA 4, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3
InChIKey: RUZIUYOSRDWYQF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.43, ALogP 3.47, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): c1ccc(-c2ccccn2)nc1
InChIKey: ROFVEXUMMXZLPA-UHFFFAOYSA-N
Target: Deoxyhypusine hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BU89
Assay: Inhibition of DOHH (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 156.19, ALogP 2.14, HBA 2, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): c1cnc2c(c1)ccc1cccnc12
InChIKey: DGEZNRSVGBDHLK-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for antagonists of galanin receptor 2 (GalR2): a cell-based high-throughput screening assay for inhibitors of beta-lactamase activity. (Class of assay: confirmatory) [Related pubchem assays: 828, 1225, 866 ]
Measurement: IC50 > 42000 nM (pChEMBL 4.376999855041504)
Descriptors: MW 180.21, ALogP 2.78, HBA 2, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1
InChIKey: CJOFXWAVKWHTFT-XSFVSMFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 318.34, ALogP 3.2, HBA 4, HBD 1, PSA 56.84, QED 0.43