lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(Nc2ccc(C(=N)N)cc2)C(=O)NCc2ccccc2)ccc1OCc1ccccc1
InChIKey: DRUZWKULMZFMLK-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The value of binding constant measured against human trypsin
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 494.6, ALogP 5.03, HBA 5, HBD 4, PSA 109.46, QED 0.17
Compound (SMILES): N[C@H](C(=O)N1Cc2ccccc2C1)C1CCCCC1
InChIKey: SUSVSQMWKFICCC-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 258.36, ALogP 2.44, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): Cc1cccc(/C=C/C(O)c2ccccc2/C=C/C(=O)O)c1OCc1c(Cl)cccc1Cl
InChIKey: ABHDIPZJDPNXNR-QUMQEAAQSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity for human prostanoid EP4 receptor
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 469.36, ALogP 6.73, HBA 3, HBD 2, PSA 66.76, QED 0.36
Compound (SMILES): COc1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: MVQYJJBKEKHCBP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibitory concentration tested against Cyclin dependant kinase 2-cyclinE
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 291.31, ALogP 4.36, HBA 4, HBD 1, PSA 55.49, QED 0.6
Compound (SMILES): CCOc1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: XCMMYOKHRXXUKN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibitory concentration tested against Cyclin dependant kinase 4-cyclinD1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.33, ALogP 4.75, HBA 4, HBD 1, PSA 55.49, QED 0.59
Compound (SMILES): Cc1cccc(/C=C/Cc2ccccc2/C=C/C(=O)O)c1OCc1ccc(F)cc1
InChIKey: AVHQUWRUVYEDCE-BHJHLDTFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity for human prostanoid EP4 receptor
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 402.46, ALogP 6.07, HBA 2, HBD 1, PSA 46.53, QED 0.47
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: BLQSJTWUUQHVBT-GOTSBHOMSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Hi5 insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.55, ALogP 2.43, HBA 5, HBD 1, PSA 93.67, QED 0.68
Compound (SMILES): Cc1cccc(C(O)/C=C/c2ccccc2/C=C/C(=O)O)c1OCc1c(Cl)cccc1Cl
InChIKey: ZUTBBKRPWXCWAZ-QUMQEAAQSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity for human prostanoid EP4 receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 469.36, ALogP 6.73, HBA 3, HBD 2, PSA 66.76, QED 0.36
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)N1CCc2ccccc2C1
InChIKey: XCUPYUKEECXEPG-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 326.4, ALogP 0.8, HBA 4, HBD 1, PSA 90.43, QED 0.89
Compound (SMILES): COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)cc2)ccc1O
InChIKey: UEPVWRDHSPMIAZ-IZTHOABVSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.36, ALogP 3.84, HBA 5, HBD 3, PSA 86.99, QED 0.42
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)[nH]n2)ccc1O
InChIKey: LKLASFRCXLTNMY-FCXRPNKRSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 transcriptional activity in human HaCaT cells after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 364.4, ALogP 4.18, HBA 5, HBD 3, PSA 87.6, QED 0.61
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)on2)ccc1O
InChIKey: MRBBFOWSPXHYQT-FCXRPNKRSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: Inhibition of alphaCaMK2 using GST-NR2A as substrate incubated for 1 min prior to substrate addition measured after 1 min
Measurement: IC50 = 11370 nM (pChEMBL 4.940000057220459)
Descriptors: MW 365.39, ALogP 4.44, HBA 6, HBD 2, PSA 84.95, QED 0.67
Compound (SMILES): CC(C)N(CCNC(=O)C1c2ccc(Oc3ccccc3)cc2CCN1C(=O)OC(C)(C)C)C(C)C
InChIKey: DIXGAFGOLYBWGT-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: In vivo effective concentration against human growth hormone secretagogues
Measurement: EC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 495.66, ALogP 5.55, HBA 5, HBD 1, PSA 71.11, QED 0.52
Compound (SMILES): Cc1ccc(Cl)c(OC(CCN2CCC(n3c(O)nc4ccccc43)CC2)C(C)C)c1
InChIKey: FFCBURJABQUALQ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards human opioid receptor like 1 was determined by using [3H]nociceptin as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 442, ALogP 5.83, HBA 5, HBD 1, PSA 50.52, QED 0.5
Compound (SMILES): Cc1ccccc1-c1ccc(-c2ccc3c(c2)c(C)c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)cc1F
InChIKey: IYCJVTFMIQICDJ-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 540.08, ALogP 9.09, HBA 2, HBD 1, PSA 42.23, QED 0.22
Compound (SMILES): Cc1ccc(Cl)c(OC(c2ccccc2)C(O)CN2CCC(n3c(O)nc4ccccc43)CC2)c1
InChIKey: DDUYHDSZXXYGIS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards human opioid receptor like 1 was determined by using [3H]nociceptin as radioligand expressed in Chinese hamster ovary (CHO) cells
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 492.02, ALogP 5.52, HBA 6, HBD 2, PSA 70.75, QED 0.36
Compound (SMILES): O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1
InChIKey: XEEQGYMUWCZPDN-DOMZBBRYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as reduction in 1'-hydroxy midazolam formation using midazolam as substrate preincubated for 20 mins in presence of NADPH followed by incubation with substrate for 10 mins by LC-MS/MS analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CC(C)(C)c1ccc2[nH]c(N3CCN(c4ncccc4Cl)CC3)nc2c1
InChIKey: HLFPSEKSWJSPOD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 369.9, ALogP 4.24, HBA 4, HBD 1, PSA 48.05, QED 0.73
Compound (SMILES): CC(COc1ccc2c(c1)NC(=O)CO2)NCC(O)COc1cccc2[nH]ccc12
InChIKey: WRLALEDDWSKGGQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Mean negative logarithim of binding affinity was measured for the rat serotonin transporter; n>/=3
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 411.46, ALogP 2.3, HBA 6, HBD 4, PSA 104.84, QED 0.43
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: JSSBJZNAQLSMID-CZNDPXEESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-1 receptor
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 642.27, ALogP 4.82, HBA 6, HBD 3, PSA 76.71, QED 0.2
Compound (SMILES): O=C1COc2ccc(OCCNCCCOc3cccc4[nH]ccc34)cc2N1
InChIKey: YORRFXCSZXGULE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Negative logarithm causing 50% receptor occupancy against beta-2 adrenergic receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 381.43, ALogP 2.94, HBA 5, HBD 3, PSA 84.61, QED 0.5
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: PJSUYRBCBFPCQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human cloned 5HT2B receptor expressed in HEK293 cells
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 431.54, ALogP 4.21, HBA 5, HBD 1, PSA 63.69, QED 0.63
Compound (SMILES): C=CC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C)c1cc(Br)ccc1OC
InChIKey: XGWZYQWSQQWRDR-ZYVVXELTSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against recombinant human Caspase-8
Measurement: IC50 = 1625 nM (pChEMBL 5.789999961853027)
Descriptors: MW 619.58, ALogP 4.72, HBA 6, HBD 3, PSA 121.8, QED 0.23
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: WATKOIAPIUQRLV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 265.27, ALogP 2.42, HBA 3, HBD 1, PSA 63.24, QED 0.73
Compound (SMILES): CC(C)=CCCC(C)SCC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIKey: CRZHANPLXOIADK-YNWRIEOZSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Compound was tested for kinetic inhibition constant against Oxidosqualene-lanosterol cyclase from pig liver
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 446.79, ALogP 9.6, HBA 2, HBD 0, PSA 12.53, QED 0.13
Compound (SMILES): CN(C)CCc1c[nH]c2cccc(O)c12
InChIKey: SPCIYGNTAMCTRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in Flp-In T-REx 293 cells assessed as induction of Gq-mediated calcium flux incubated for 1 hr by Flou4-AM dye based FLIPR assay
Measurement: EC50 = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 204.27, ALogP 1.98, HBA 2, HBD 2, PSA 39.26, QED 0.8
Compound (SMILES): O=C(O)CCC(=O)NO
InChIKey: AGEUQNZXCIVHPB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of human KDM5C catalytic domain expressed in Sf9 cells using methyl lysine peptide substrate by AlphaScreen assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 133.1, ALogP -0.64, HBA 3, HBD 3, PSA 86.63, QED 0.35
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1
InChIKey: CMYCCJYVZIMDFU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.38, ALogP 5.88, HBA 3, HBD 0, PSA 29.54, QED 0.23
Compound (SMILES): c1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: PPQXZSWFDQGWBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the human 5-hydroxytryptamine 1D receptor.
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 400.53, ALogP 3.5, HBA 5, HBD 1, PSA 52.98, QED 0.52
Compound (SMILES): Cl.N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl
InChIKey: KGHYQYACJRXCAT-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 242.67, ALogP 0.29, HBA 3, HBD 3, PSA 92.81, QED 0.7
Compound (SMILES): FC1(Cc2ccccc2)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: FQTAWOSMTOTGBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 417.53, ALogP 4.73, HBA 4, HBD 1, PSA 49.74, QED 0.47
Compound (SMILES): c1ccc(CC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: DGBLGFKUPSZRAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist-induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with human 5-hydroxytryptamine 1B receptor
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 399.54, ALogP 4.64, HBA 4, HBD 1, PSA 49.74, QED 0.49
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OC)cc23)c1
InChIKey: XOTGKYTUNDYTBS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild-type human partial length EGFR (R669 to V1011 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 305.34, ALogP 3.37, HBA 5, HBD 1, PSA 56.27, QED 0.75
Compound (SMILES): O=c1cc(-c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)oc2cc(O)cc(O)c12
InChIKey: YUSWMAULDXZHPY-UHFFFAOYSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Binding affinity to recombinant PIGF1 (unknown origin) measured for 60 seconds by surface plasmon resonance assay
Measurement: Kd = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 538.46, ALogP 5.13, HBA 10, HBD 6, PSA 181.8, QED 0.18
Compound (SMILES): CCN(C(=O)c1c(O)c2c(Cl)cccc2n(C)c1=O)c1ccccc1
InChIKey: GKWPCEFFIHSJOE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.81, ALogP 3.56, HBA 4, HBD 1, PSA 62.54, QED 0.78
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)c(O)c(O)c12
InChIKey: ZVOLCUVKHLEPEV-UHFFFAOYSA-N
Target: Alpha-amylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DUB6
Assay: Inhibition of human salivary alpha-amylase
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 318.24, ALogP 1.69, HBA 8, HBD 6, PSA 151.59, QED 0.37
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: LKJPYSCBVHEWIU-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 430.38, ALogP 2.88, HBA 5, HBD 2, PSA 107.26, QED 0.56
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: IZKLDTRUPWVXIX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1026 nM (pChEMBL 5.989999771118164)
Descriptors: MW 418.42, ALogP 3.41, HBA 9, HBD 2, PSA 124.4, QED 0.45
Compound (SMILES): O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IKMDFBPHZNJCSN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory concentration of the compounds against Bovine trypsin enzyme.
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 318.24, ALogP 1.69, HBA 8, HBD 6, PSA 151.59, QED 0.37
Compound (SMILES): COc1ccc2c(c1)C1C(CC2)C1c1ccncc1
InChIKey: XPZLSAZRILMQEG-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: In vitro inhibition of ACTH-stimulated corticosterone biosynthesis in rat adrenal slices
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 251.33, ALogP 3.53, HBA 2, HBD 0, PSA 22.12, QED 0.81
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: OBZTVKAUYYDOFM-OZBJQVERSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinities against Opioid receptor delta 1 of guinea pig brain membrane using [3H]DPDPE as the radioligand using competition binding assays.
Measurement: Ki = 38.97 nM (pChEMBL 7.409999847412109)
Descriptors: MW 994.21, ALogP -2.89, HBA 12, HBD 14, PSA 407.85, QED 0.02
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: CJRNHKSLHHWUAB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-SCH- 58261 binding at human Adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 432.44, ALogP 3.8, HBA 9, HBD 2, PSA 124.4, QED 0.42
Compound (SMILES): CC(=O)Nc1cc2c(ccc3ccccc32)oc1=O
InChIKey: GLGOAFMFRQOUSV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 253.26, ALogP 2.9, HBA 3, HBD 1, PSA 59.31, QED 0.54
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: FKCMADOPPWWGNZ-YUMQZZPRSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No. 1180-SE)Recombinant human DPP8 (Enzo Life Sciences, Cat. No. BML-SE527)Recombinant human DPP9 (R&D Systems, Cat. No. 5419-SE)Recombinant human DPPII (R&D Systems, Cat. No. 3438-SE)Recombinant human FAP (R&D Systems, Cat. No. 3715-SE)Recombinant human PREP (R&D Systems, Cat. No. 4308-SE)Assay Buffers25 mM Tris, pH 8.0 (DPPIV and DPP9)50 mM Tris, pH 7.5 (DPP8)25 mM MES, pH 6.0 (DPPII)50 mM Tris, 140 mM NaCl, pH 7.5 (FAP)25 mM Tris, 0.25 M NaCl, pH 7.5 (PREP)Substrates4000× substrate solution (100 mM Gly-Pro-AMC (VWR, Cat. No. 100042-646) in DMSO, DPPIV, DPP8 and DPP9)4000× substrate solution (100 mM Lys-Pro-AMC (Bachem, Cat. No. I-1745) in DMSO, DPPII)100× substrate solution (2.5 mM Z-Gly-Pro-AMC (VWR, Cat. No. I-1145.0050BA) in DMSO, FAP and PREP)General MaterialsCompound96-well black clear-bottom plates (Costar, Cat. No. 3603)InstrumentationPlate shakerMolecular Devices SpectraMax® M2e microplate readerProtocol1. To prepare the compound for the assay, dissolve it in either DMSO or, if cyclization is suspected, in pH 2.0 water (0.01 N HCl) to a final concentration of 100 mM. For pH 2.0 stocks, incubate at room temperature for a minimum of four hours and up to overnight. From this, prepare a 1 mM stock at pH 7.4 in 50 mM Tris. If the inhibitor is insoluble at this concentration, dilute the 100 mM stock 1:10 to 10 mM. Using this stock, prepare a 0.1 mM stock as described above.2. Prepare a dilution plate for the compound stocks to be tested. Add the 0.1 and/or 1 mM stocks prepared previously to row A of a 96-well plate. From this, perform 1:10 serial dilutions into the appropriate assay buffer down the columns as shown below:3. Prepare 20× substrate solution by diluting the DMSO stocks into the appropriate assay buffer.4. Dilute the enzymes into their appropriate assay buffers. The dilution factor is lot dependent and must be determined prior to performing the assay. The final enzyme concentrations should be 0.1, 0.8, 0.4, 0.2, 1.2, and 0.6 nM for DPPIV, 8, 9, II, FAP and PREP respectively. Add 180 μL to each well needed in columns 2-10.5. Add 20 μL of the compound of interest from the dilution plate prepared in step 2 to columns 2-10 of the assay plate where appropriate. Each sample should be tested in triplicate. Allow this to incubate for 10 minutes at room temperature, shaking the plate for the first two minutes.6. Add 10 μL of 20× substrate prepared in step 3 to each well and allow this to incubate for 15 minutes at room temperature, shaking the plate for the first two minutes.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 214.07
Compound (SMILES): NCC(=O)N1CCC[C@H]1B(O)O
InChIKey: BZTBBVKEKPNNBE-YFKPBYRVSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP using Z-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 171.99
Compound (SMILES): C=CCn1cc2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: DQQUXSVJOCRLLI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of cAMP accumulation in CHO cells expressing human adenosine A3 receptor; range 3.5-7.6
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 430.43, ALogP 3.57, HBA 9, HBD 2, PSA 124.4, QED 0.39
Compound (SMILES): C[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12.[Br-]
InChIKey: CXYRUNPLKGGUJF-UHFFFAOYSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 318.39, ALogP 1.06, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): CC(C)C[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: YZYFOKXDBHHJLB-IUCAKERBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro for inhibition of Dipeptidylpeptidase IV.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 228.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: CZWWJMLXKYUVTQ-VCZUSBFASA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in tetracycline-induced FLP-IN/T-REX 293 cells assessed as increase in intracellular calcium release by FLIPR assay
Measurement: EC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 1137.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AQXYHKIZMZEAGF-ZKSYIDMUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Human Opioid receptor kappa 1 mediated stimulation of [35S]- GTPgammaS binding in CHO cells (Agonist potency).
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1375.69
Compound (SMILES): Fc1cccc(CCC2(F)CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: GTODTBQKTGFPQO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist induced [35S]GTP-gamma-S, binding in CHO cells expressing 5-HT 1d receptor
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 449.55, ALogP 5.26, HBA 4, HBD 1, PSA 49.74, QED 0.4
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccc(F)cc2)[nH]c2ccccc12
InChIKey: VUWXAQFLTSBUDB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 436.62, ALogP 7.51, HBA 1, HBD 1, PSA 36.1, QED 0.28
Compound (SMILES): Clc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1
InChIKey: CNODHOSDWZLJGA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 313.74, ALogP 3.62, HBA 5, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)N(C)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N1
InChIKey: UQHCMUXJGZRDTC-ADYVUFBVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinities against Opioid receptor kappa 1 of guinea pig brain membrane using [3H]U69,593 as the radioligand using competition binding assays.
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1056.33
Compound (SMILES): CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)N(C)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC
InChIKey: XDSPUQCZLCLKFD-NGXVWMITSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinities against Opioid receptor delta 1 of guinea pig brain membrane using [3H]DPDPE as the radioligand using competition binding assays.
Measurement: Ki = 18.04 nM (pChEMBL 7.739999771118164)
Descriptors: MW 1081.29
Compound (SMILES): CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)N(C)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC
InChIKey: JENWDDCMEATQSR-NGXVWMITSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinities against Opioid receptor delta 1 of guinea pig brain membrane using [3H]DPDPE as the radioligand using competition binding assays.
Measurement: Ki = 27.24 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1036.29
Compound (SMILES): FC(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(Cc2ccccc2)CC1
InChIKey: MNQUDTHIXVJDIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with human 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 417.53, ALogP 4.58, HBA 4, HBD 1, PSA 49.74, QED 0.48
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: ZHOKHSGWBNPFQU-GONBZBRSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity determined by measuring the ability to block [3H]- thymidine uptake in HER-14 cells stimulated by EGF
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 448.44, ALogP 1.65, HBA 8, HBD 6, PSA 186.7, QED 0.15
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: KAAZGXDPUNNEFN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 343.88, ALogP 4.13, HBA 4, HBD 0, PSA 18.84, QED 0.72
Compound (SMILES): COc1cc2c(NCc3ccc4c(c3)OCO4)ncnc2c(OC)c1OC
InChIKey: OTQULNJSJQEICR-UHFFFAOYSA-N
Target: Phosphodiesterase 3A (SINGLE PROTEIN), Sus scrofa
UniProt: Q9XSW7
Assay: Inhibition of cGMP-inhibited PDE 3 from porcine aorta
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 369.38, ALogP 3, HBA 8, HBD 1, PSA 83.96, QED 0.71
Compound (SMILES): Oc1cccc(/C=N/N=C/c2cccc(O)c2O)c1O
InChIKey: LRQXLWBMGFQQHO-BGPOSVGRSA-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 272.26, ALogP 1.96, HBA 6, HBD 4, PSA 105.64, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: DOUMFZQKYFQNTF-ZZXKWVIFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.32, ALogP 1.76, HBA 7, HBD 5, PSA 144.52, QED 0.3
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIKey: LUKBXSAWLPMMSZ-OWOJBTEDSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-stimulated PGE2 production
Measurement: IC50 = 34610 nM (pChEMBL 4.460000038146973)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): CN1CCN(C2=Nc3cccnc3Nc3ccc(Cl)cc32)CC1
InChIKey: QTPHXTPUQBAPOK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 in rat striatal tissue
Measurement: Ki = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 327.82, ALogP 3.12, HBA 5, HBD 1, PSA 43.76, QED 0.81
Compound (SMILES): O=c1c(O)cccc2cc(O)c(O)c(O)c12
InChIKey: WDGFFVCWBZVLCE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 220.18, ALogP 1.02, HBA 5, HBD 4, PSA 97.99, QED 0.5
Compound (SMILES): c1ccc2c(c1)CCC1C(c3ccncc3)C21
InChIKey: KNIGVLQBCXKAGG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Human placental Cytochrome P450 19A1
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 221.3, ALogP 3.53, HBA 1, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: LBTOPPHBIVWGRP-AVTNSMPVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinities against Opioid receptor delta 1 of guinea pig brain membrane using [3H]DPDPE as the radioligand using competition binding assays.
Measurement: Ki = 29.63 nM (pChEMBL 7.53000020980835)
Descriptors: MW 1008.24
Compound (SMILES): Fc1ccc(-c2nc[nH]c2-c2ccncc2)cc1
InChIKey: MAOSUPNJVJGJEU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of c-Jun N-terminal kinase 2-alpha 1
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 239.25, ALogP 3.28, HBA 2, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: CUBLDHBTEOMICO-DUGSHLAESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinities against Opioid receptor delta 1 of guinea pig brain membrane using [3H]DPDPE as the radioligand using competition binding assays.
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1039.21
Compound (SMILES): CC(CNS(=O)(=O)C(C)C)c1ccc(-c2ccc(C#N)cc2)cc1
InChIKey: HOQAVGZLYRYHSO-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Tested for potentiation towards human iGluR4 receptor expressed in HEK293 cells
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 342.46, ALogP 3.66, HBA 3, HBD 1, PSA 69.96, QED 0.87
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: ALYDWGRDFMLDRH-VORHEVMJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinities against Opioid receptor delta 1 of guinea pig brain membrane using [3H]DPDPE as the radioligand using competition binding assays.
Measurement: Ki = 23.62 nM (pChEMBL 7.630000114440918)
Descriptors: MW 980.19, ALogP -3.15, HBA 12, HBD 14, PSA 421.84, QED 0.02
Compound (SMILES): Cc1ccc2c(c1)C(N1CCN(C)CC1)=Nc1cccnc1N2
InChIKey: MMCMKWDIEUZMQB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine D2 receptor in rat striatal tissue.
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 307.4, ALogP 2.77, HBA 5, HBD 1, PSA 43.76, QED 0.81
Compound (SMILES): O=C1O/C(=C\c2ccccc2)c2ccccc21
InChIKey: YRTPZXMEBGTPLM-UVTDQMKNSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat recombinant TRPM8 overexpressed in HEK293 cells assessed as inhibition of menthol-induced intracellular calcium influx preincubated for 5 mins followed by menthol challenge by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 222.24, ALogP 3.36, HBA 2, HBD 0, PSA 26.3, QED 0.69
Compound (SMILES): Fc1ccc(OC[C@@H]2CC[C@H]3CN(c4ncc(F)cn4)CCN3C2)cc1
InChIKey: QXWNESOGWFJDFR-PBHICJAKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity against 5-hydroxytryptamine 2A receptor in CHO cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 360.41, ALogP 2.73, HBA 5, HBD 0, PSA 41.49, QED 0.84
Compound (SMILES): O=C(O)CCn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3cccc3)cc21
InChIKey: DRXNDLSRCBVINN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Compound was tested for binding affinity against glycine site of NMDA receptor using [3H]glycine as a radioligand.
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.28, ALogP 0.86, HBA 7, HBD 2, PSA 140.23, QED 0.4
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: ZXAIDFHVAANNKH-WRQFUQGOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinities against Opioid receptor delta 1 of guinea pig brain membrane using [3H]DPDPE as the radioligand using competition binding assays.
Measurement: Ki = 53.86 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1008.24
Compound (SMILES): CCC(=O)N1C2CC[C@H]1[C@@H]1CCC2N1C/C=C/c1ccc([N+](=O)[O-])cc1
InChIKey: PWPNUZUDFFUQTC-AYULBJHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 was determined in rat brain homogenate using 3- arylpropenyl-8-propionyl-DBO derivative (3)
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 355.44, ALogP 3.22, HBA 4, HBD 0, PSA 66.69, QED 0.6
Compound (SMILES): COc1ccc(Cc2nnc(O)c3ccccc23)cc1OC
InChIKey: MZTYHTIOAPBYFN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 296.33, ALogP 2.94, HBA 5, HBD 1, PSA 64.47, QED 0.8
Compound (SMILES): CCCCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: RGXKCMQANRHRCO-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 342.52, ALogP 6.52, HBA 2, HBD 1, PSA 29.46, QED 0.47
Compound (SMILES): O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
InChIKey: KJFMBFZCATUALV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: In vitro inhibition of Lactobacillus casei Thymidylate synthase.
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 318.33, ALogP 3.56, HBA 4, HBD 2, PSA 66.76, QED 0.71
Compound (SMILES): COC(=O)C1C(c2cccc(-c3ccccc3)c2)CC2CCC1N2C
InChIKey: GDTWDHOANPFJQI-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity to norepinephrine (NE) transporter in rat forebrain tissue
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 335.45, ALogP 4.09, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCC(=O)N1C2CC[C@H]1[C@@H]1CCC2N1C/C=C/c1cccc([N+](=O)[O-])c1
InChIKey: INFKZIOTOKLFCP-SOYVZNEKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 was determined in rat brain homogenate using 3- arylpropenyl-8-propionyl-DBO derivative (3)
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 355.44, ALogP 3.22, HBA 4, HBD 0, PSA 66.69, QED 0.6
Compound (SMILES): CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: UYNVMODNBIQBMV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Compound was tested for the binding affinity against histamine H1 receptor by using [3H]mepyramine as radioligand
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(CC[C@@H]3OCCc4ccccc43)CC2)cc1
InChIKey: WNUQCGWXPNGORO-NRFANRHFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of human dopamine D1 receptor
Measurement: Ki > 8378 nM (pChEMBL 5.077000141143799)
Descriptors: MW 401.53, ALogP 2.16, HBA 5, HBD 1, PSA 75.87, QED 0.83
Compound (SMILES): COC(=O)C1C2CCC(CC1c1cccc(I)c1)N2
InChIKey: GPTFOAJWBIXTMY-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity to norepinephrine (NE) transporter in rat forebrain tissue
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 371.22, ALogP 2.69, HBA 3, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): COC(=O)C1C(c2cccc(-c3ccsc3)c2)CC2CCC1N2C
InChIKey: OECDZVROWVHNGS-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity to norepinephrine (NE) transporter in rat forebrain tissue
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.48, ALogP 4.15, HBA 4, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1
InChIKey: FPIPGXGPPPQFEQ-OVSJKPMPSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 286.46, ALogP 5.51, HBA 1, HBD 1, PSA 20.23, QED 0.66
Compound (SMILES): COc1ccc(/C=C2\OC(=O)c3ccccc32)cc1
InChIKey: XBPLURLJIACOAL-GDNBJRDFSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat recombinant TRPA1 overexpressed in HEK293 cells assessed as induction of intracellular calcium influx by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 252.27, ALogP 3.36, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): CCCCN1CCC(COC(=O)c2cc(Cl)c(N)c3c2OCCO3)CC1
InChIKey: AOOSJYIINXVNHV-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: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.89, ALogP 3.36, HBA 6, HBD 1, PSA 74.02, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: WATKOIAPIUQRLV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 265.27, ALogP 2.42, HBA 3, HBD 1, PSA 63.24, QED 0.73
Compound (SMILES): CC(C)=CCCC(C)SCC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIKey: CRZHANPLXOIADK-YNWRIEOZSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q04782
Assay: Inhibition of Candida albicans OSC
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 446.79, ALogP 9.6, HBA 2, HBD 0, PSA 12.53, QED 0.13
Compound (SMILES): CN(C)CCc1c[nH]c2cccc(O)c12
InChIKey: SPCIYGNTAMCTRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: Agonist activity at mouse 5-HT2A receptor expressed in Flp-In T-REx 293 cells assessed as induction of Gq-mediated calcium flux incubated for 1 hr by Flou4-AM dye based FLIPR assay
Measurement: EC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 204.27, ALogP 1.98, HBA 2, HBD 2, PSA 39.26, QED 0.8
Compound (SMILES): O=C(O)CCC(=O)NO
InChIKey: AGEUQNZXCIVHPB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of human KDM4E expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 133.1, ALogP -0.64, HBA 3, HBD 3, PSA 86.63, QED 0.35
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1
InChIKey: CMYCCJYVZIMDFU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 448.38, ALogP 5.88, HBA 3, HBD 0, PSA 29.54, QED 0.23
Compound (SMILES): c1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: PPQXZSWFDQGWBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 400.53, ALogP 3.5, HBA 5, HBD 1, PSA 52.98, QED 0.52
Compound (SMILES): Cl.N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl
InChIKey: KGHYQYACJRXCAT-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 242.67, ALogP 0.29, HBA 3, HBD 3, PSA 92.81, QED 0.7
Compound (SMILES): FC1(Cc2ccccc2)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: FQTAWOSMTOTGBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist induced [35S]GTP-gamma-S, binding in CHO cells expressing 5-HT 1d receptor
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 417.53, ALogP 4.73, HBA 4, HBD 1, PSA 49.74, QED 0.47
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OC)cc23)c1
InChIKey: XOTGKYTUNDYTBS-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to wild-type human partial length GAK (G13 to Y338 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 305.34, ALogP 3.37, HBA 5, HBD 1, PSA 56.27, QED 0.75
Compound (SMILES): O=c1cc(-c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)oc2cc(O)cc(O)c12
InChIKey: YUSWMAULDXZHPY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using p-NPP as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by microplate reader analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 538.46, ALogP 5.13, HBA 10, HBD 6, PSA 181.8, QED 0.18
Compound (SMILES): CCN(C(=O)c1c(O)c2c(Cl)cccc2n(C)c1=O)c1ccccc1
InChIKey: GKWPCEFFIHSJOE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.81, ALogP 3.56, HBA 4, HBD 1, PSA 62.54, QED 0.78
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)c(O)c(O)c12
InChIKey: ZVOLCUVKHLEPEV-UHFFFAOYSA-N
Target: Synapsin-1 (SINGLE PROTEIN), Bos taurus
UniProt: P17599
Assay: Inhibition of bovine brain synapsin-1 incubated for 1 hr by ATP-[gamma35S] binding assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 318.24, ALogP 1.69, HBA 8, HBD 6, PSA 151.59, QED 0.37
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: LKJPYSCBVHEWIU-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 430.38, ALogP 2.88, HBA 5, HBD 2, PSA 107.26, QED 0.56
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: IZKLDTRUPWVXIX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH- 58261 from human Adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1045 nM (pChEMBL 5.980000019073486)
Descriptors: MW 418.42, ALogP 3.41, HBA 9, HBD 2, PSA 124.4, QED 0.45
Compound (SMILES): O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IKMDFBPHZNJCSN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C21 (SINGLE PROTEIN), Mus musculus
UniProt: Q91WR5
Assay: Inhibition of mouse recombinant AKR1C21
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 318.24, ALogP 1.69, HBA 8, HBD 6, PSA 151.59, QED 0.37