lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@]1(O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: KOZFSFOOLUUIGY-IYYJOCMQSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 467.48, ALogP 3.66, HBA 7, HBD 2, PSA 94.72, QED 0.37
Compound (SMILES): O=C1OCC2OC(O)C(O)C(O)C2OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4c(c(O)c(O)c5oc(=O)c2c3c54)-c2c1cc(O)c(O)c2O
InChIKey: IQHIEHIKNWLKFB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 782.53, ALogP 0.02, HBA 22, HBD 13, PSA 385.24, QED 0.04
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: AEJOEPSMZCEYJN-HXUWFJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory constant against human Opioid receptor kappa using [3H]diprenorphine as radio ligand
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 391.34, ALogP 4.83, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): Sc1nnc(NCCc2ccccc2)s1
InChIKey: CCTQEHDMZKCPPK-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 237.35, ALogP 2.48, HBA 5, HBD 2, PSA 37.81, QED 0.8
Compound (SMILES): c1ccc(CSc2nnc(-c3ccncc3)o2)cc1
InChIKey: JYGQRLOMJKRAQM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using pIRS-1 as substrate preincubated for 15 mins
Measurement: IC50 = 1318 nM (pChEMBL 5.880000114440918)
Descriptors: MW 269.33, ALogP 3.42, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): CCCCNC(=N)NC(=N)N
InChIKey: XSEUMFJMFFMCIU-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 157.22, ALogP -0.21, HBA 2, HBD 5, PSA 97.78, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1
InChIKey: OUDSBRTVNLOZBN-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.41, ALogP 1.77, HBA 4, HBD 2, PSA 78.51, QED 0.89
Compound (SMILES): Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O
InChIKey: HWVNEWGKWRGSRK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 471.5, ALogP 6.34, HBA 5, HBD 1, PSA 59.42, QED 0.32
Compound (SMILES): Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: YDBLKRPLXZNVNB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on PPARdelta transactivation activity in HEK293 cells
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 453.51, ALogP 6.2, HBA 5, HBD 1, PSA 59.42, QED 0.43
Compound (SMILES): Oc1cccc(C23CCN(CCc4ccccc4)C(Cc4[nH]c5ccccc5c42)C3)c1
InChIKey: VKQDNMNJRBVFMC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DADLE radioligand binding to rat brain opioid receptor delta 1.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.55, ALogP 5.42, HBA 2, HBD 2, PSA 39.26, QED 0.47
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3ccccc3c12
InChIKey: WMJAKEDTFIYKBZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DADLE radioligand binding to rat brain opioid receptor delta 1.
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 318.42, ALogP 3.81, HBA 2, HBD 2, PSA 39.26, QED 0.72
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: LSHVYAFMTMFKBA-TZIWHRDSSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of NLWAAQRYGRELRRMSD-K(FITC)-FVD from Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 442.38, ALogP 2.53, HBA 10, HBD 7, PSA 177.14, QED 0.24
Compound (SMILES): N=C(N)NCc1cccc(I)c1
InChIKey: PDWUPXJEEYOOTR-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 275.09, ALogP 1.27, HBA 1, HBD 3, PSA 61.9, QED 0.43
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: BLNPATOSLCUUSL-XSDIEEQYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 in guinea pig brain membranes
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 560.7, ALogP 1.22, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: UWYHMGVUTGAWSP-JKIFEVAISA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.44, ALogP 1.9, HBA 6, HBD 2, PSA 112.74, QED 0.75
Compound (SMILES): CC1CS(=O)(=O)CCN1/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: ARFHIAQFJWUCFH-IZZDOVSWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 287.3, ALogP 0.64, HBA 7, HBD 0, PSA 106.02, QED 0.46
Compound (SMILES): Sc1nnc(Nc2ccccc2)s1
InChIKey: BOJLJKMUGYYKCZ-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 209.3, ALogP 2.57, HBA 5, HBD 2, PSA 37.81, QED 0.75
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCCCC1N1CCCC1
InChIKey: VQLPLYSROCPWFF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 in guinea pig.
Measurement: Ki = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CS(=O)(=O)OCCCCOS(C)(=O)=O
InChIKey: COVZYZSDYWQREU-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.31, ALogP -0.28, HBA 6, HBD 0, PSA 86.74, QED 0.45
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(N=C=S)c1
InChIKey: BNAKCEFXXMHXDQ-OAQYLSRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Tested for competitive covalent binding of compound against k opioid receptor in guinea pig brain membrane using [3H]U-69593 as radioligand
Measurement: Kd = 2.43 nM (pChEMBL 8.609999656677246)
Descriptors: MW 448.42, ALogP 5.57, HBA 4, HBD 0, PSA 35.91, QED 0.41
Compound (SMILES): Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C
InChIKey: PLHJCIYEEKOWNM-HHHXNRCGSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine geranylgeranyl transferase type I in presence of Lonafarnib
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.41, ALogP 5.5, HBA 5, HBD 1, PSA 65.84, QED 0.36
Compound (SMILES): CS(=O)(=O)Nc1ccc(Cc2noc(-c3ccc4[nH]cc(CCN)c4c3)n2)cc1
InChIKey: HKXMQLISPYELRD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of radioligand [3H]5-HT binding to 5-hydroxytryptamine 1D receptor in pig caudate membrane
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 411.49, ALogP 2.68, HBA 6, HBD 3, PSA 126.9, QED 0.43
Compound (SMILES): O=[Se](O)c1ccccc1
InChIKey: WIHKGDVGLJJAMC-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human BBOX pre-incubated for 25 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 189.07
Compound (SMILES): CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12
InChIKey: DOMXUEMWDBAQBQ-WEVVVXLNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: DRUGMATRIX: Sigma1 radioligand binding (ligand: [3H] Haloperidol)
Measurement: Ki = 235.4 nM (pChEMBL 6.630000114440918)
Descriptors: MW 291.44, ALogP 4.88, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O
InChIKey: SPUAEQJRVQHWKF-NRAVZPKASA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory concentration required to inhibit human Tissue type plasminogen activator was determined
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 466.56, ALogP -1.11, HBA 6, HBD 5, PSA 168.92, QED 0.25
Compound (SMILES): c1ccc(CN2CCC3(CCc4ccccc4S3)CC2)cc1
InChIKey: FPSFVONLLBIZFK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Compound was tested for its binding affinity towards Muscarinic acetylcholine receptor M3 using [3H]NMS from rat submaxillary gland
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 309.48, ALogP 4.76, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN1CCc2cc3c(c4c2C1Cc1ccccc1-4)OCO3
InChIKey: JCTYWRARKVGOBK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.34, ALogP 3.17, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: MERYTOPZZMIEFD-UCQJWODQSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Binding affinity against Chymotrypsin
Measurement: Ki = 2.89 nM (pChEMBL 8.539999961853027)
Descriptors: MW 733.76
Compound (SMILES): CCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: MUPHEXMZSXMJJT-DTNILZMJSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity against Urokinase plasminogen activator
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 657.66
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: UAHFGYDRQSXQEB-LEBBXHLNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory concentration against human Melanocortin 3 receptor (hMC3R)
Measurement: IC50 = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 1646.87
Compound (SMILES): C[C@@H]1C2CCCC1(c1cccc(O)c1)CCN2C
InChIKey: JBSRPCWYMOJXAM-UWTIGNOOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards opioid receptor kappa 1
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 245.37, ALogP 3.15, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: QPBFLOWZPFHTHE-ADVKVLRRSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Binding affinity against Chymotrypsin
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 733.76
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O
InChIKey: PXGPLTODNUVGFL-YNNPMVKQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.49, ALogP 3.04, HBA 4, HBD 4, PSA 97.99, QED 0.32
Compound (SMILES): c1ccc(Nc2ncnc3ccccc23)cc1
InChIKey: MTSNDBYBIZSILH-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIT
Measurement: Ki > 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 221.26, ALogP 3.37, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): CC1=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: XJOOMMHNYOJWCZ-UKRRQHHQSA-N
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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 238.33, ALogP 3.07, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1ccoc1
InChIKey: FZNNBSHTNRBBBD-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH-mediated [ethanol-amine-1-3H]AEA hydrolysis in human U937 cells preincubated for 15 mins measured 15 mins post AEA addition by liquid scintillation counting
Measurement: IC50 = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 383.58, ALogP 7.04, HBA 2, HBD 1, PSA 42.24, QED 0.25
Compound (SMILES): CN1C[C@H](CO)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: BIXJFIJYBLJTMK-MEBBXXQBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 254.33, ALogP 2.03, HBA 2, HBD 2, PSA 39.26, QED 0.82
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccccc2Br)c2nn[nH]c12
InChIKey: SEDUMQWZEOMXSO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to NanoLuc fused Snap CXCR2 (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant using furimazine as substrate incubated with substrate for 5 mins and measured every 15 secs for 60 mins by luminescence based NanoBRET fluorescent binding assay
Measurement: Ki = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 357.17, ALogP 3.24, HBA 4, HBD 3, PSA 106.49, QED 0.65
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CCc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
InChIKey: DSVAWVBHUBDAPY-AHJNKEMKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE-2 from human Prostaglandin E receptor EP3 expressed in CHO-KI cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.53, ALogP 4.56, HBA 4, HBD 4, PSA 97.99, QED 0.32
Compound (SMILES): CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: GOBXSXIHPUGHDS-MDFDAHAVSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Binding affinity towards porcine pancreatic elastase
Measurement: Ki = 0.365 nM (pChEMBL 9.4399995803833)
Descriptors: MW 657.66
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: LFUFVTQOVKMIOX-AHJNKEMKSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE-2 from Prostaglandin E receptor EP1 expressed in CHO-KI cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 392.54, ALogP 3.54, HBA 4, HBD 4, PSA 97.99, QED 0.38
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2ccccc2O1
InChIKey: GYSZUJHYXCZAKI-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): CCCC[C@@H](C)/C=C(C)/C=C(\C)C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O
InChIKey: TWWQHCKLTXDWBD-MVTGTTCWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 550.65, ALogP 3.7, HBA 7, HBD 4, PSA 145.33, QED 0.16
Compound (SMILES): COCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: FDCBFBSFHLWFFU-CBGVGXTISA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Binding affinity against cathepsin G
Measurement: Ki = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 735.73
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1ccc(O)cc1
InChIKey: IJBZOOZRAXHERC-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 395.59, ALogP 7.48, HBA 2, HBD 2, PSA 49.33, QED 0.18
Compound (SMILES): CC1(C)C2CC1[C@]1(C)OB(C(Cc3ccccc3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)O[C@@H]1C2
InChIKey: DLEWBCCCSUQVHV-RFGFGPHLSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Binding affinity against Chymotrypsin
Measurement: Ki = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 677.65
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O
InChIKey: XECZBZWECQIBDA-LELZANKISA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Displacement of [3H]PGF2-alpha from human FP-receptor expressed in CHO-KI cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 428.95, ALogP 3.64, HBA 5, HBD 4, PSA 107.22, QED 0.36
Compound (SMILES): Clc1ccccc1CSc1nnc(-c2ccncc2)o1
InChIKey: UMPGWHXDJJYISZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 303.77, ALogP 4.08, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): CCCCC[C@H](O)CC[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1O
InChIKey: WMHAOJIJVNDMKA-BRIYLRKRSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Displacement of [3H]PGF2-alpha from human FP-receptor expressed in CHO-KI cells
Measurement: IC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 358.52, ALogP 3.49, HBA 4, HBD 4, PSA 97.99, QED 0.36
Compound (SMILES): CC1(C)C2CC1[C@]1(C)OB(C(Cc3ccccc3)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OCc3ccccc3)C(c3ccccc3)c3ccccc3)O[C@@H]1C2
InChIKey: SAHIWIHDGKJMDR-DWTJSFPDSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Binding affinity against Chymotrypsin
Measurement: Ki = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 753.75
Compound (SMILES): CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: XMSAWCPABLSFFM-ATKGNVCISA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Binding affinity towards porcine pancreatic elastase
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 707.72
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)CC1C2
InChIKey: CHWUTFJMLXHAEH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to sigma receptor of guinea pig brain
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 245.32, ALogP 2.09, HBA 3, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): COC(=O)[C@]1(O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: KOZFSFOOLUUIGY-IYYJOCMQSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 467.48, ALogP 3.66, HBA 7, HBD 2, PSA 94.72, QED 0.37
Compound (SMILES): O=C1OCC2OC(O)C(O)C(O)C2OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4c(c(O)c(O)c5oc(=O)c2c3c54)-c2c1cc(O)c(O)c2O
InChIKey: IQHIEHIKNWLKFB-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 782.53, ALogP 0.02, HBA 22, HBD 13, PSA 385.24, QED 0.04
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: AEJOEPSMZCEYJN-HXUWFJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity assessed by ability to stimulate [35S]GTP gammaS binding to opioid receptor kappa in human membranes
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 391.34, ALogP 4.83, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): Sc1nnc(NCCc2ccccc2)s1
InChIKey: CCTQEHDMZKCPPK-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 237.35, ALogP 2.48, HBA 5, HBD 2, PSA 37.81, QED 0.8
Compound (SMILES): c1ccc(CSc2nnc(-c3ccncc3)o2)cc1
InChIKey: JYGQRLOMJKRAQM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha
Measurement: IC50 = 2244 nM (pChEMBL 5.650000095367432)
Descriptors: MW 269.33, ALogP 3.42, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): CCCCNC(=N)NC(=N)N
InChIKey: XSEUMFJMFFMCIU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 157.22, ALogP -0.21, HBA 2, HBD 5, PSA 97.78, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1
InChIKey: OUDSBRTVNLOZBN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.41, ALogP 1.77, HBA 4, HBD 2, PSA 78.51, QED 0.89
Compound (SMILES): Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O
InChIKey: HWVNEWGKWRGSRK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 471.5, ALogP 6.34, HBA 5, HBD 1, PSA 59.42, QED 0.32
Compound (SMILES): Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: YDBLKRPLXZNVNB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on PPARgamma transactivation activity in HEK293 cells
Measurement: EC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 453.51, ALogP 6.2, HBA 5, HBD 1, PSA 59.42, QED 0.43
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3ccccc3c12
InChIKey: WMJAKEDTFIYKBZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 radioligand binding to Guinea pig opioid receptor kappa 1.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.42, ALogP 3.81, HBA 2, HBD 2, PSA 39.26, QED 0.72
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: LSHVYAFMTMFKBA-TZIWHRDSSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of purified human 20S proteasome assessed as decrease in AMC hydrolysis using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 442.38, ALogP 2.53, HBA 10, HBD 7, PSA 177.14, QED 0.24
Compound (SMILES): N=C(N)NCc1cccc(I)c1
InChIKey: PDWUPXJEEYOOTR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.09, ALogP 1.27, HBA 1, HBD 3, PSA 61.9, QED 0.43
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: BLNPATOSLCUUSL-XSDIEEQYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 in guinea pig brain membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 560.7, ALogP 1.22, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: UWYHMGVUTGAWSP-JKIFEVAISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.44, ALogP 1.9, HBA 6, HBD 2, PSA 112.74, QED 0.75
Compound (SMILES): CC1CS(=O)(=O)CCN1/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: ARFHIAQFJWUCFH-IZZDOVSWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 287.3, ALogP 0.64, HBA 7, HBD 0, PSA 106.02, QED 0.46
Compound (SMILES): Sc1nnc(Nc2ccccc2)s1
InChIKey: BOJLJKMUGYYKCZ-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1914 nM (pChEMBL 5.71999979019165)
Descriptors: MW 209.3, ALogP 2.57, HBA 5, HBD 2, PSA 37.81, QED 0.75
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCCCC1N1CCCC1
InChIKey: VQLPLYSROCPWFF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for the Opioid receptor kappa 1
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CS(=O)(=O)OCCCCOS(C)(=O)=O
InChIKey: COVZYZSDYWQREU-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 246.31, ALogP -0.28, HBA 6, HBD 0, PSA 86.74, QED 0.45
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(N=C=S)c1
InChIKey: BNAKCEFXXMHXDQ-OAQYLSRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity of compound towards kappa receptor by using radioligand [3H]-U-69,593 on guinea pig brain membranes
Measurement: IC50 = 2.21 nM (pChEMBL 8.65999984741211)
Descriptors: MW 448.42, ALogP 5.57, HBA 4, HBD 0, PSA 35.91, QED 0.41
Compound (SMILES): Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C
InChIKey: PLHJCIYEEKOWNM-HHHXNRCGSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of Ras processing in H-ras transformed NIH3T3 cells in presence of Lonafarnib
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 489.41, ALogP 5.5, HBA 5, HBD 1, PSA 65.84, QED 0.36
Compound (SMILES): CS(=O)(=O)Nc1ccc(Cc2noc(-c3ccc4[nH]cc(CCN)c4c3)n2)cc1
InChIKey: HKXMQLISPYELRD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from pig cortex 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 411.49, ALogP 2.68, HBA 6, HBD 3, PSA 126.9, QED 0.43
Compound (SMILES): O=[Se](O)c1ccccc1
InChIKey: WIHKGDVGLJJAMC-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human BBOX pre-incubated for 20 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 189.07
Compound (SMILES): CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12
InChIKey: DOMXUEMWDBAQBQ-WEVVVXLNSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: Inhibitory activity against Candida albicans Squalene Epoxidase
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 291.44, ALogP 4.88, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): c1ccc(CN2CCC3(CCc4ccccc4S3)CC2)cc1
InChIKey: FPSFVONLLBIZFK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Compound was tested for its binding affinity towards PCP receptor using [3H](+)-NANM in the presence of 5 uM haloperidol from rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 309.48, ALogP 4.76, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN1CCc2cc3c(c4c2C1Cc1ccccc1-4)OCO3
InChIKey: JCTYWRARKVGOBK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 279.34, ALogP 3.17, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: MERYTOPZZMIEFD-UCQJWODQSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Binding affinity towards porcine pancreatic elastase
Measurement: Ki = 59.1 nM (pChEMBL 7.230000019073486)
Descriptors: MW 733.76
Compound (SMILES): CCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: MUPHEXMZSXMJJT-DTNILZMJSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against Trypsin
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 657.66
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: UAHFGYDRQSXQEB-LEBBXHLNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration that was able to generate 50% maximal intracellular cAMP in L-cells transfected with Melanocortin 3 receptor
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 1646.87
Compound (SMILES): C[C@@H]1C2CCCC1(c1cccc(O)c1)CCN2C
InChIKey: JBSRPCWYMOJXAM-UWTIGNOOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards opioid receptor kappa 2
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 245.37, ALogP 3.15, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: QPBFLOWZPFHTHE-ADVKVLRRSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Binding affinity towards porcine pancreatic elastase
Measurement: Ki = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 733.76
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O
InChIKey: PXGPLTODNUVGFL-YNNPMVKQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.49, ALogP 3.04, HBA 4, HBD 4, PSA 97.99, QED 0.32
Compound (SMILES): c1ccc(Nc2ncnc3ccccc23)cc1
InChIKey: MTSNDBYBIZSILH-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT2
Measurement: Ki > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 221.26, ALogP 3.37, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): CC1=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: XJOOMMHNYOJWCZ-UKRRQHHQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 238.33, ALogP 3.07, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1ccoc1
InChIKey: FZNNBSHTNRBBBD-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of fatty acid amide hydrolase (FAAH) was determined using rat brain homogenates as the enzyme source and [3H]anandamide as substrate
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 383.58, ALogP 7.04, HBA 2, HBD 1, PSA 42.24, QED 0.25
Compound (SMILES): CN1C[C@H](CO)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: BIXJFIJYBLJTMK-MEBBXXQBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 254.33, ALogP 2.03, HBA 2, HBD 2, PSA 39.26, QED 0.82
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccccc2Br)c2nn[nH]c12
InChIKey: SEDUMQWZEOMXSO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCL2 (unknown origin)
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 357.17, ALogP 3.24, HBA 4, HBD 3, PSA 106.49, QED 0.65
Compound (SMILES): CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: GOBXSXIHPUGHDS-MDFDAHAVSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Binding affinity against cathepsin G
Measurement: Ki = 0.916 nM (pChEMBL 9.039999961853027)
Descriptors: MW 657.66
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: LFUFVTQOVKMIOX-AHJNKEMKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE-2 from human Prostaglandin E receptor EP3 expressed in CHO-KI cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.54, ALogP 3.54, HBA 4, HBD 4, PSA 97.99, QED 0.38
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2ccccc2O1
InChIKey: GYSZUJHYXCZAKI-CQSZACIVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): CCCC[C@@H](C)/C=C(C)/C=C(\C)C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O
InChIKey: TWWQHCKLTXDWBD-MVTGTTCWSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 550.65, ALogP 3.7, HBA 7, HBD 4, PSA 145.33, QED 0.16
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1ccc(O)cc1
InChIKey: IJBZOOZRAXHERC-DOFZRALJSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain by Flexstation microplate spectrofluorimetry
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 395.59, ALogP 7.48, HBA 2, HBD 2, PSA 49.33, QED 0.18
Compound (SMILES): CC1(C)C2CC1[C@]1(C)OB(C(Cc3ccccc3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)O[C@@H]1C2
InChIKey: DLEWBCCCSUQVHV-RFGFGPHLSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Binding affinity towards porcine pancreatic elastase
Measurement: Ki = 7.25 nM (pChEMBL 8.140000343322754)
Descriptors: MW 677.65
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O
InChIKey: XECZBZWECQIBDA-LELZANKISA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Functional activity in RAT-1cells, transiently-transfected with human FP-receptor (% of control ligand, fluprostenol=100%)
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 428.95, ALogP 3.64, HBA 5, HBD 4, PSA 107.22, QED 0.36
Compound (SMILES): Clc1ccccc1CSc1nnc(-c2ccncc2)o1
InChIKey: UMPGWHXDJJYISZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 303.77, ALogP 4.08, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): CCCCC[C@H](O)CC[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1O
InChIKey: WMHAOJIJVNDMKA-BRIYLRKRSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Functional activity in RAT-1cells, transiently-transfected with human FP-receptor (% of control ligand, fluprostenol=50%)
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 358.52, ALogP 3.49, HBA 4, HBD 4, PSA 97.99, QED 0.36
Compound (SMILES): CC1(C)C2CC1[C@]1(C)OB(C(Cc3ccccc3)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OCc3ccccc3)C(c3ccccc3)c3ccccc3)O[C@@H]1C2
InChIKey: SAHIWIHDGKJMDR-DWTJSFPDSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Binding affinity towards porcine pancreatic elastase
Measurement: Ki = 8.08 nM (pChEMBL 8.09000015258789)
Descriptors: MW 753.75
Compound (SMILES): CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: XMSAWCPABLSFFM-ATKGNVCISA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Binding affinity against cathepsin G
Measurement: Ki = 3.85 nM (pChEMBL 8.40999984741211)
Descriptors: MW 707.72
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)CC1C2
InChIKey: CHWUTFJMLXHAEH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of radioligand [3H]DAMGO binding to rat brain mu receptor
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 245.32, ALogP 2.09, HBA 3, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): O=C1OCC2OC(O)C(O)C(O)C2OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4c(c(O)c(O)c5oc(=O)c2c3c54)-c2c1cc(O)c(O)c2O
InChIKey: IQHIEHIKNWLKFB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 782.53, ALogP 0.02, HBA 22, HBD 13, PSA 385.24, QED 0.04
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: AEJOEPSMZCEYJN-HXUWFJFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory constant against human Opioid receptor mu 1 using [3H]diprenorphine as radio ligand
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 391.34, ALogP 4.83, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): Sc1nnc(NCCc2ccccc2)s1
InChIKey: CCTQEHDMZKCPPK-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 237.35, ALogP 2.48, HBA 5, HBD 2, PSA 37.81, QED 0.8
Compound (SMILES): c1ccc(CSc2nnc(-c3ccncc3)o2)cc1
InChIKey: JYGQRLOMJKRAQM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration against human Glycogen synthase kinase-3
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 269.33, ALogP 3.42, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): CCCCNC(=N)NC(=N)N
InChIKey: XSEUMFJMFFMCIU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 157.22, ALogP -0.21, HBA 2, HBD 5, PSA 97.78, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1
InChIKey: OUDSBRTVNLOZBN-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.41, ALogP 1.77, HBA 4, HBD 2, PSA 78.51, QED 0.89
Compound (SMILES): Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O
InChIKey: HWVNEWGKWRGSRK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 471.5, ALogP 6.34, HBA 5, HBD 1, PSA 59.42, QED 0.32
Compound (SMILES): Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: YDBLKRPLXZNVNB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on PPARalpha transactivation activity in HEK293 cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 453.51, ALogP 6.2, HBA 5, HBD 1, PSA 59.42, QED 0.43
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3ccccc3c12
InChIKey: WMJAKEDTFIYKBZ-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 = 2073 nM (pChEMBL 5.679999828338623)
Descriptors: MW 318.42, ALogP 3.81, HBA 2, HBD 2, PSA 39.26, QED 0.72