lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C1CCNCC1
InChIKey: SRJOCJYGOFTFLH-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at human GABAAalpha2beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): C[C@@]1(c2ccc(C(=N)N)cc2)NC(=O)N(CC(=O)N[C@@H](CC(=O)O)c2ccccc2)C1=O
InChIKey: BQTUWUXJPAYSPB-AOMKIAJQSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]fibrinogen binding to isolated GPIIb/IIIa
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 437.46, ALogP 1.07, HBA 5, HBD 5, PSA 165.68, QED 0.24
Compound (SMILES): O=C(O)C1CCCNC1
InChIKey: XJLSEXAGTJCILF-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Displacement of [3H]baclofen from Gamma-aminobutyric acid type B receptor in rat brain membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): O=C(O)C1CCNCC1
InChIKey: SRJOCJYGOFTFLH-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at human GABAAalpha2beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): CC(C)(C)Nc1nc(C(Cl)(Cl)Cl)nc2ccccc12
InChIKey: ATAGSVBVHYBWCY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human cyclin dependent kinase 2 (CDK2/A)
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 318.64, ALogP 4.67, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CC(C)(C)Nc1nc(C(F)(F)F)nc2ccc(C(F)(F)F)cc12
InChIKey: AETVKDYDELIZIP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human cyclin dependent kinase 2 (CDK2/A)
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 337.27, ALogP 4.88, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): O=C(O)C1CCNCC1
InChIKey: SRJOCJYGOFTFLH-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at human GABAAalpha2beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): O=C(O)C1CCNCC1
InChIKey: SRJOCJYGOFTFLH-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at human GABAAalpha2beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): Nc1ccc(-c2ccc(N)cc2)cc1
InChIKey: HFACYLZERDEVSX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 184.24, ALogP 2.52, HBA 2, HBD 2, PSA 52.04, QED 0.67
Compound (SMILES): CCCCc1ccc(Nc2nc(O)c3[nH]cnc3n2)cc1
InChIKey: OPAPDEANGWQVRT-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Compound was tested for its inhibitory activity against HeLa DNA polymerase alpha, Ki values were obtained in the absence of dGTP
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 283.34, ALogP 3.14, HBA 5, HBD 3, PSA 86.72, QED 0.67
Compound (SMILES): c1ccc2c(CCC3CCNCC3)c[nH]c2c1
InChIKey: SADQVAVFGNTEOD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of uptake of dopamine (DA) rat brain striatum
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 228.34, ALogP 3.1, HBA 1, HBD 2, PSA 27.82, QED 0.83
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N)cc1
InChIKey: MFDFERRIHVXMIY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 236.31, ALogP 1.77, HBA 4, HBD 1, PSA 55.56, QED 0.6
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIKey: XSCGXQMFQXDFCW-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.43, ALogP 5.26, HBA 3, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): c1cc2ccc3cccc4ccc(c1)c2c34
InChIKey: BBEAQIROQSPTKN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 202.26, ALogP 4.58, HBA 0, HBD 0, PSA 0, QED 0.37
Compound (SMILES): CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1
InChIKey: DKYWVDODHFEZIM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 254.29, ALogP 3.11, HBA 2, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1
InChIKey: NXFQHRVNIOXGAQ-YCRREMRBSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 238.16, ALogP 0.07, HBA 6, HBD 1, PSA 118.05, QED 0.35
Compound (SMILES): CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIKey: RJMIEHBSYVWVIN-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.31, ALogP 3.04, HBA 2, HBD 1, PSA 57.61, QED 0.94
Compound (SMILES): FC(F)(F)c1ccccc1-n1ccnc1
InChIKey: WZBWBNCQUTXYEL-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 212.17, ALogP 2.89, HBA 2, HBD 0, PSA 17.82, QED 0.71
Compound (SMILES): Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl
InChIKey: JLYXXMFPNIAWKQ-GNIYUCBRSA-N
Target: GABA A receptor alpha-1/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18505
Assay: Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA alpha1beta1gamma2 receptor
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 290.83, ALogP 3.64, HBA 0, HBD 0, PSA 0, QED 0.6
Compound (SMILES): O=C(O)c1cccnc1
InChIKey: PVNIIMVLHYAWGP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z39
Assay: Agonist activity at rat GPR109a
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 123.11, ALogP 0.78, HBA 2, HBD 1, PSA 50.19, QED 0.6
Compound (SMILES): Cc1ccc(S(N)(=O)=O)cc1
InChIKey: LMYRWZFENFIFIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Ki value against human carbonic anhydrase I (hCA I)
Measurement: Ki = 78500 nM (pChEMBL 4.110000133514404)
Descriptors: MW 171.22, ALogP 0.64, HBA 2, HBD 1, PSA 60.16, QED 0.67
Compound (SMILES): COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: RJQXTJLFIWVMTO-TYNCELHUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.42, ALogP 0.95, HBA 6, HBD 2, PSA 105.17, QED 0.73
Compound (SMILES): CCOC(=O)c1ccc(N)cc1
InChIKey: BLFLLBZGZJTVJG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 165.19, ALogP 1.45, HBA 3, HBD 1, PSA 52.32, QED 0.53
Compound (SMILES): CC(N)=O
InChIKey: DLFVBJFMPXGRIB-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 59.07, ALogP -0.51, HBA 1, HBD 1, PSA 43.09, QED 0.4
Compound (SMILES): O=C(O)CCC(=O)O
InChIKey: KDYFGRWQOYBRFD-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A 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 118.09, ALogP -0.06, HBA 2, HBD 2, PSA 74.6, QED 0.54
Compound (SMILES): CN1CCC2=C(C1)c1nsnc1SC2
InChIKey: WRBQCJLTQVVWLA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Compound was evaluated for its ability to displace [3H]- N-methyl-scopolamine ([3H]-NMS) binding to cloned CHO cell lines expressing Muscarinic acetylcholine receptor M4
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 225.34, ALogP 1.73, HBA 5, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
InChIKey: NRPKURNSADTHLJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of N-terminal His-tagged human AKR1B1 expressed in Escherichia coli BL21 (Condon Plus) competent cells using D,L-glyceraldehyde as substrate in presence of NADPH by fluorescence method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.34, ALogP 3.32, HBA 5, HBD 3, PSA 86.99, QED 0.39
Compound (SMILES): Brc1ccc2[nH]ncc2c1
InChIKey: STVHMYNPQCLUNJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: In vitro inhibitory concentration against rat cerebellar neuronal nitric oxide synthase
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 197.03, ALogP 2.33, HBA 1, HBD 1, PSA 28.68, QED 0.69
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: LZFZMUMEGBBDTC-QEJZJMRPSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin I converting enzyme in silico
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 348.4, ALogP 1.13, HBA 4, HBD 3, PSA 106.94, QED 0.65
Compound (SMILES): c1ccc2ccccc2c1
InChIKey: UFWIBTONFRDIAS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 128.17, ALogP 2.84, HBA 0, HBD 0, PSA 0, QED 0.51
Compound (SMILES): Cc1ccccc1
InChIKey: YXFVVABEGXRONW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: IC50 against acetylcholinesterase; value ranges from 1-4900 nM.
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 92.14, ALogP 2, HBA 0, HBD 0, PSA 0, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(/C=C2\SC(NO)=NC2=O)cc(C(C)(C)C)c1O
InChIKey: BBVRYNOHSCGZRP-LCYFTJDESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 against Prostaglandin G/H synthase 1 from human platelet rich plasma
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 348.47, ALogP 3.94, HBA 5, HBD 3, PSA 81.92, QED 0.53
Compound (SMILES): c1cc2nsnc2c2c1CCNC2
InChIKey: RMTXTNQLNMQOTD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Compound was evaluated for its ability to displace [3H]- N-methyl-scopolamine ([3H]-NMS) binding to cloned CHO cell lines expressing Muscarinic acetylcholine receptor M4
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 191.26, ALogP 1.34, HBA 4, HBD 1, PSA 37.81, QED 0.68
Compound (SMILES): O=Cc1ccccc1
InChIKey: HUMNYLRZRPPJDN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 106.12, ALogP 1.5, HBA 1, HBD 0, PSA 17.07, QED 0.5
Compound (SMILES): NCCc1c[nH]c2ccc(F)cc12
InChIKey: ZKIORVIXEWIOGB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Induction of 5-HTT-mediated 5-HT release in rat brain synaptosomes by [3H]5-HT release assay
Measurement: EC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 178.21, ALogP 1.81, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): c1ccccc1
InChIKey: UHOVQNZJYSORNB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 78.11, ALogP 1.69, HBA 0, HBD 0, PSA 0, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)O
InChIKey: GECYWFFZAWVSTL-NZVSFHRJSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Effective agonist concentration to the human Orexin receptor type 2 was determined using the Xlfit program
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 2362.8
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: GBXSMTUPTTWBMN-XIRDDKMYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Compound was evaluated for inhibition of human PDE6A in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.45, ALogP 1.6, HBA 5, HBD 2, PSA 95.94, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1
InChIKey: JHBIMJKLBUMNAU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 1 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.35, ALogP 4.1, HBA 4, HBD 0, PSA 51.96, QED 0.64
Compound (SMILES): CCCN(CCC)CCc1ccc(O)c(O)c1
InChIKey: LMYSNFBROWBKMB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of peptide EPQ (pY) EEIPI binding to Fyn protein kinase SH2 domain at 100 uM (no inhibition)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.34, ALogP 2.76, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): CSC1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1
InChIKey: GUXWELWUSVXSOL-UVTDQMKNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 against Prostaglandin G/H synthase 1 from human platelet rich plasma
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 363.55, ALogP 5.32, HBA 4, HBD 1, PSA 49.66, QED 0.69
Compound (SMILES): CC(C)c1cc(/C=C2\SC(N=C(N)N)=NC2=O)cc(C(C)C)c1O
InChIKey: KVRGMJQYLQFFQG-QPEQYQDCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 against Prostaglandin G/H synthase 1 from human platelet rich plasma
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 346.46, ALogP 2.88, HBA 4, HBD 3, PSA 114.06, QED 0.44
Compound (SMILES): CC(C)(C)c1cc(/C=C2\SC(N=C(N)N)=NC2=O)cc(C(C)(C)C)c1O
InChIKey: HFGVQPHQMVEBSM-LCYFTJDESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 against Prostaglandin G/H synthase 1 from human platelet rich plasma
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 374.51, ALogP 3.23, HBA 4, HBD 3, PSA 114.06, QED 0.4
Compound (SMILES): CSc1nsnc1C1=C(C)CCN(C)C1
InChIKey: ZFWDHAFFYWSZBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Compound was evaluated for its ability to displace [3H]- N-methyl-scopolamine ([3H]-NMS) binding to cloned CHO cell lines expressing Muscarinic acetylcholine receptor M4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 241.38, ALogP 2.37, HBA 5, HBD 0, PSA 29.02, QED 0.74
Compound (SMILES): O=C(O)C1CCCNC1
InChIKey: XJLSEXAGTJCILF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD5
Assay: Binding affinity to GAT2
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): NC(=O)C(=O)O
InChIKey: SOWBFZRMHSNYGE-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expressed in insect cells using pyruvate as substrate after 10 mins by UV endpoint analysis
Measurement: IC50 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 89.05, ALogP -1.44, HBA 2, HBD 2, PSA 80.39, QED 0.36
Compound (SMILES): CONC1=NC(=O)/C(=C/c2cc(C(C)C)c(O)c(C(C)C)c2)S1
InChIKey: ZPZIQDHHEVEXGH-ZSOIEALJSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 against Prostaglandin G/H synthase 1 from human platelet rich plasma
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 334.44, ALogP 3.76, HBA 5, HBD 2, PSA 70.92, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)O
InChIKey: VECAFUPTACHURT-YQSNPDSASA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Effective agonist concentration to the human Orexin receptor type 2 was determined using the Xlfit program
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 2374.81
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O
InChIKey: DIWRORZWFLOCLC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.16, ALogP 3.1, HBA 3, HBD 2, PSA 61.69, QED 0.85
Compound (SMILES): O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1
InChIKey: VMIYHDSEFNYJSL-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.16, ALogP 2.63, HBA 3, HBD 1, PSA 54.35, QED 0.88
Compound (SMILES): c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1
InChIKey: OCAPBUJLXMYKEJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.4, ALogP 5.19, HBA 2, HBD 0, PSA 17.82, QED 0.51
Compound (SMILES): CCCN(CCC)C1Cc2ccc(O)cc2C1
InChIKey: CGVTXQCPDIZHAI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of peptide EPQ (pY) EEIPI binding to Fyn protein kinase SH2 domain at 100 uM (no inhibition)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 233.35, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CCCN(CCC)C1Cc2cc(OC)c(OC)cc2C1
InChIKey: UOLJKAPABHXFRE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.41, ALogP 3.29, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): C/C(=C1/SC(N=C(N)N)=NC1=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: XATBEIKLYMUFRR-GDNBJRDFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 against Prostaglandin G/H synthase 1 from human platelet rich plasma
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 388.54, ALogP 3.62, HBA 4, HBD 3, PSA 114.06, QED 0.39
Compound (SMILES): Oc1[nH]c(Nc2ccc3c(c2)CCC3)nc2ncnc1-2
InChIKey: NEGTVXJJUKTMCG-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 1
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 267.29, ALogP 2.24, HBA 5, HBD 3, PSA 86.72, QED 0.66
Compound (SMILES): CSc1nsnc1C1=CCCN(C)C1
InChIKey: SGQUZSYRIZOLFQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Compound was evaluated for its ability to displace [3H]- N-methyl-scopolamine ([3H]-NMS) binding to cloned CHO cell lines expressing Muscarinic acetylcholine receptor M4
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 227.36, ALogP 1.98, HBA 5, HBD 0, PSA 29.02, QED 0.72
Compound (SMILES): CCONC1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)O1
InChIKey: WUZJHXGMAALQKL-PTNGSMBKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 against Prostaglandin G/H synthase 1 from human platelet rich plasma
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 360.45, ALogP 3.78, HBA 5, HBD 2, PSA 80.15, QED 0.63
Compound (SMILES): CC(C)(C)c1cc(/C=C2\NC(=S)NC2=O)cc(C(C)(C)C)c1O
InChIKey: NWNXNTCFZWMSHE-LCYFTJDESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 against Prostaglandin G/H synthase 1 from human platelet rich plasma
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 332.47, ALogP 3.33, HBA 3, HBD 3, PSA 61.36, QED 0.55
Compound (SMILES): CC(C)(C)c1cc(/C=C2\OC(N=C(N)N)=NC2=O)cc(C(C)(C)C)c1O
InChIKey: FDKQQLIDPCZUFH-LCYFTJDESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 against Prostaglandin G/H synthase 1 from human platelet rich plasma
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 358.44, ALogP 2.51, HBA 4, HBD 3, PSA 123.29, QED 0.4
Compound (SMILES): CN1C(NC(=N)N)=NC(=O)/C1=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: ODJUKFKDSPPDFS-UVTDQMKNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 against Prostaglandin G/H synthase 1 from human platelet rich plasma
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 371.49, ALogP 2.64, HBA 4, HBD 4, PSA 114.8, QED 0.34
Compound (SMILES): CON(C)C1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1
InChIKey: BOYUPSDAYQVTDE-PTNGSMBKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 against Prostaglandin G/H synthase 1 from human platelet rich plasma
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 376.52, ALogP 4.45, HBA 5, HBD 1, PSA 62.13, QED 0.61
Compound (SMILES): CC(C)(C)c1cc(/C=C2\SC(=N)NC2=O)cc(C(C)(C)C)c1O
InChIKey: AKTXOQVMWSFEBQ-LCYFTJDESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep placental COX-2 using arachidonic acid as substrate assessed as production of PGF2alpha by enzyme immunoassay in presence of stannous chloride
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 332.47, ALogP 4.13, HBA 4, HBD 3, PSA 73.18, QED 0.68
Compound (SMILES): CCc1cc(Nc2nc(O)c3[nH]cnc3n2)ccc1C
InChIKey: JUIJZZPKQVQVDL-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 2
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 269.31, ALogP 2.67, HBA 5, HBD 3, PSA 86.72, QED 0.68
Compound (SMILES): Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1
InChIKey: AIJTTZAVMXIJGM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.4, ALogP 2.28, HBA 5, HBD 2, PSA 74.57, QED 0.88
Compound (SMILES): CONC1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)O1
InChIKey: FNRZPURYRYSEMR-UVTDQMKNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 against Prostaglandin G/H synthase 1 from human platelet rich plasma
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 346.43, ALogP 3.39, HBA 5, HBD 2, PSA 80.15, QED 0.63
Compound (SMILES): C=CCONC1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)O1
InChIKey: DTRKBNINDIYVFS-VBKFSLOCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: IC50 against Prostaglandin G/H synthase 1 from human platelet rich plasma
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 372.47, ALogP 3.95, HBA 5, HBD 2, PSA 80.15, QED 0.36
Compound (SMILES): CC(C)(C)c1cc(/C=C2\SC(NC#N)=NC2=O)cc(C(C)(C)C)c1O
InChIKey: QHJVYZBKWNABSG-ZROIWOOFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in intact rat basophilic leukemia cells stimulated with the calcium ionophore A-23187
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 357.48, ALogP 4.03, HBA 5, HBD 2, PSA 85.48, QED 0.45
Compound (SMILES): O=C(NCc1ccco1)OCCCc1c[nH]cn1
InChIKey: KVENFQVYINKUBM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity against H1 receptor of Guinea pig ileum
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 249.27, ALogP 1.86, HBA 4, HBD 2, PSA 80.15, QED 0.77
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: QWAXKHKRTORLEM-UGJKXSETSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Dissociation constant obtained by inhibition of mutant HIV-protease (A-44)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 670.86, ALogP 3.09, HBA 7, HBD 5, PSA 166.75, QED 0.2
Compound (SMILES): O=C(NCc1ccc(F)cc1)OCCCc1c[nH]cn1
InChIKey: VYLKLJZMIJRQBL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity against H1 receptor of Guinea pig ileum
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 277.3, ALogP 2.41, HBA 3, HBD 2, PSA 67.01, QED 0.8
Compound (SMILES): CN1C(=O)CCC2=C1CCc1cc(Cl)ccc12
InChIKey: ZGWJLFQGIWFVSR-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 247.72, ALogP 3.25, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: QAGYKUNXZHXKMR-HKWSIXNMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Dissociation constant obtained by inhibition of mutant HIV-protease (V-18)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 567.8, ALogP 4.75, HBA 6, HBD 4, PSA 101.9, QED 0.33
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNCCCCNCCCN
InChIKey: DTWANULJDRVTFI-NRFANRHFSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Inhibition of rat recombinant GluA1 receptor flop isoform expressed in Xenopus oocytes assessed as inhibition of 100 uM kainate-induced current
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 435.61, ALogP 1.03, HBA 6, HBD 6, PSA 128.51, QED 0.19
Compound (SMILES): O=C(NCc1ccccc1)OCCCc1c[nH]cn1
InChIKey: FWMILSQSUZBVOK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity against H1 receptor of Guinea pig ileum
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 259.31, ALogP 2.27, HBA 3, HBD 2, PSA 67.01, QED 0.78
Compound (SMILES): O=C(NCc1ccc(I)cc1)OCCCc1c[nH]cn1
InChIKey: BUCKBBFABVVKHW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity against H1 receptor of Guinea pig ileum
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.21, ALogP 2.87, HBA 3, HBD 2, PSA 67.01, QED 0.59
Compound (SMILES): O=C(NCC1CCCC1)OCCCc1c[nH]cn1
InChIKey: XDVIYBXPLVQZEM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity against H1 receptor of Guinea pig ileum
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 251.33, ALogP 2.26, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
InChIKey: YMARZQAQMVYCKC-OEMFJLHTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease was determined
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 505.64, ALogP 2.4, HBA 7, HBD 3, PSA 131.19, QED 0.4
Compound (SMILES): O=C(O)C1CCNCC1
InChIKey: SRJOCJYGOFTFLH-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Agonist activity at human GABAAalpha3beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)OCCCc1c[nH]cn1
InChIKey: BTKLXRSAYGFGAD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity against H1 receptor of Guinea pig ileum
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.75, ALogP 2.92, HBA 3, HBD 2, PSA 67.01, QED 0.8
Compound (SMILES): O=C(NN1CCC(c2ccccc2)CC1)OCCCc1c[nH]cn1
InChIKey: IPLUYFJTESSIKK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity against H1 receptor of Guinea pig ileum
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 328.42, ALogP 2.86, HBA 4, HBD 2, PSA 70.25, QED 0.8
Compound (SMILES): O=C(NCCCc1ccccc1)OCCCc1c[nH]cn1
InChIKey: KDKYNTUMWXHVMX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity against H1 receptor of Guinea pig ileum
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 287.36, ALogP 2.7, HBA 3, HBD 2, PSA 67.01, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)OCCCc1c[nH]cn1
InChIKey: VEWFQFWYYLBEGH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity against H1 receptor of Guinea pig ileum
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.28, ALogP 3.61, HBA 3, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)OCCCc1c[nH]cn1
InChIKey: GVQMFQFMGQOLDL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity against H1 receptor of Guinea pig ileum
Measurement: Ki = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 313.28, ALogP 3.61, HBA 3, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): O=C(Nc1ccc(F)cc1)OCCCc1c[nH]cn1
InChIKey: TYOPJFQUUJDKRY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity against H1 receptor of Guinea pig ileum
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 263.27, ALogP 2.73, HBA 3, HBD 2, PSA 67.01, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)OCCCc1c[nH]cn1
InChIKey: WAJSVOHYTCATPJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity against H1 receptor of Guinea pig ileum
Measurement: Ki = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 279.73, ALogP 3.24, HBA 3, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)OCCCc1c[nH]cn1
InChIKey: HCBHUCFTIYWFAI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity against H1 receptor of Guinea pig ileum
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.28, ALogP 2.5, HBA 5, HBD 2, PSA 110.15, QED 0.48
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)OCCCc1c[nH]cn1
InChIKey: IXZVARDZBBMVPA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity against H1 receptor of Guinea pig ileum
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.28, ALogP 2.5, HBA 5, HBD 2, PSA 110.15, QED 0.48
Compound (SMILES): Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1
InChIKey: FNYLWPVRPXGIIP-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 253.27, ALogP 0.83, HBA 7, HBD 3, PSA 129.62, QED 0.59
Compound (SMILES): O=C(NCCc1ccccc1)OCCCc1c[nH]cn1
InChIKey: JPPOAAHOXATZTM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity against H1 receptor of Guinea pig ileum
Measurement: Ki = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 273.34, ALogP 2.31, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)OCCCc1c[nH]cn1
InChIKey: HFDDLRJWDPIVIC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity against H1 receptor of Guinea pig ileum
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 295.34, ALogP 3.74, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)OCCCc1c[nH]cn1
InChIKey: VVGXIYVZJGKQDO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity against H1 receptor of Guinea pig ileum
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.28, ALogP 3.61, HBA 3, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): CCN(Cc1ccccc1)C(=O)OCCCc1c[nH]cn1
InChIKey: PKUOXZOMKIZBGX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity against H1 receptor of Guinea pig ileum
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 287.36, ALogP 3, HBA 3, HBD 1, PSA 58.22, QED 0.8
Compound (SMILES): O=C(NCc1ccc([N+](=O)[O-])cc1)OCCCc1c[nH]cn1
InChIKey: QNNVSXXEEQBKFA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity against H1 receptor of Guinea pig ileum
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.31, ALogP 2.18, HBA 5, HBD 2, PSA 110.15, QED 0.46
Compound (SMILES): O=C(NCc1cccc(CNC(=O)OCCCc2c[nH]cn2)c1)OCCCc1c[nH]cn1
InChIKey: ANTZCCLUSVYIOC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity against H1 receptor of Guinea pig ileum
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 440.5, ALogP 2.85, HBA 6, HBD 4, PSA 134.02, QED 0.32
Compound (SMILES): Cc1cccc(-n2nc3c(N)nc4ccccc4n3c2=O)c1
InChIKey: NTSOBNKXLPFPBT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human adenosine A3 receptor expressed in HEK293 cells in presence of [125I]-AB-MECA at a concentration of 1 uM
Measurement: Ki = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 291.31, ALogP 1.92, HBA 6, HBD 1, PSA 78.21, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Br)cc1)OCCCc1c[nH]cn1
InChIKey: GJZMTFLOQMQOGJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity against H1 receptor of Guinea pig ileum
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.18, ALogP 3.35, HBA 3, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): O=C(Nc1ccc(I)cc1)OCCCc1c[nH]cn1
InChIKey: WJGCASKOKIVMPM-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Binding affinity against H2 receptor of Guinea pig atrium
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.18, ALogP 3.2, HBA 3, HBD 2, PSA 67.01, QED 0.63
Compound (SMILES): O=C(NCC1CCC1)OCCCc1c[nH]cn1
InChIKey: YYJUMVZTBVUQRD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity against H1 receptor of Guinea pig ileum
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 237.3, ALogP 1.87, HBA 3, HBD 2, PSA 67.01, QED 0.74
Compound (SMILES): O=C1Cc2ccccc2C(=O)N1O
InChIKey: ZXAICCBFIBBVAR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase RNasH activity
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 177.16, ALogP 0.6, HBA 3, HBD 1, PSA 57.61, QED 0.47
Compound (SMILES): O=C(NCc1cccc([N+](=O)[O-])c1)OCCCc1c[nH]cn1
InChIKey: JEGKJVGFTGBOQM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity against H1 receptor of Guinea pig ileum
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 304.31, ALogP 2.18, HBA 5, HBD 2, PSA 110.15, QED 0.46
Compound (SMILES): O=C(NO)c1ccccc1
InChIKey: VDEUYMSGMPQMIK-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin) assessed as fluorescence intensity measured after 60 mins incubation at room temperature by trypsin-free microfluidic lab-on-a-chip assay
Measurement: IC50 > 33330 nM (pChEMBL 4.4770002365112305)
Descriptors: MW 137.14, ALogP 0.81, HBA 2, HBD 2, PSA 49.33, QED 0.44
Compound (SMILES): C[C@@H](NC(=O)OCCCc1c[nH]cn1)c1ccccc1
InChIKey: VJLNCFYXBMIHAV-GFCCVEGCSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity against H1 receptor of Guinea pig ileum
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 273.34, ALogP 2.83, HBA 3, HBD 2, PSA 67.01, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1[N+](=O)[O-])OCCCc1c[nH]cn1
InChIKey: XBICZOLJOWKSHA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity against H1 receptor of Guinea pig ileum
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 290.28, ALogP 2.5, HBA 5, HBD 2, PSA 110.15, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1)OCCCc1c[nH]cn1
InChIKey: LPMVGZWIQPTEJR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity against H1 receptor of Guinea pig ileum
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 245.28, ALogP 2.59, HBA 3, HBD 2, PSA 67.01, QED 0.8
Compound (SMILES): Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: UNENFDNBTZLJMG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards Adenosine A2A receptor of bovine striatal membrane using [3H]-CGS- at 20 uM
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 277.29, ALogP 1.62, HBA 6, HBD 1, PSA 78.21, QED 0.57
Compound (SMILES): COc1ccc(-n2nc3c(N)nc4ccccc4n3c2=O)cc1
InChIKey: HAYWSASVPZFTKJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards Adenosine A2A receptor of bovine striatal membrane using [3H]-CGS- at 20 uM
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 307.31, ALogP 1.62, HBA 7, HBD 1, PSA 87.44, QED 0.61
Compound (SMILES): Nc1nc2ccccc2n2c(=O)n(-c3cccc(F)c3)nc12
InChIKey: NIZXSXMPQDEUGH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human adenosine A3 receptor expressed in HEK293 cells in presence of [125I]-AB-MECA at a concentration of 1 uM
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 295.28, ALogP 1.75, HBA 6, HBD 1, PSA 78.21, QED 0.58
Compound (SMILES): Cc1ccc(-n2nc3c(N)nc4ccccc4n3c2=O)cc1
InChIKey: MMPATMDCBUZKKZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human adenosine A3 receptor expressed in HEK293 cells in presence of [125I]-AB-MECA at a concentration of 1 uM
Measurement: Ki = 48.3 nM (pChEMBL 7.320000171661377)
Descriptors: MW 291.31, ALogP 1.92, HBA 6, HBD 1, PSA 78.21, QED 0.58
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cc1)OCCCc1c[nH]cn1
InChIKey: KGXJHUVXYVKIPB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity against H1 receptor of Guinea pig ileum
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.31, ALogP 3.29, HBA 3, HBD 2, PSA 67.01, QED 0.8
Compound (SMILES): Nc1ccc(CNC(=O)OCCCc2c[nH]cn2)cc1
InChIKey: YLWSHUHEOAKOBV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity against H1 receptor of Guinea pig ileum
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 274.32, ALogP 1.85, HBA 4, HBD 3, PSA 93.03, QED 0.55
Compound (SMILES): CCC(OCCc1c2c3c(c(OCc4ccc(-c5ccccc5)cn4)ccc3n1Cc1ccc(Cl)cc1)CC(C)S2)C(=O)O
InChIKey: JCBSPQXPBDDSEZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of human 5-Lipoxygenase.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 627.21, ALogP 8.44, HBA 6, HBD 1, PSA 73.58, QED 0.15
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12
InChIKey: NZOONKHCNQFYCI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro potency against human 5-Lipoxygenase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 587.19, ALogP 9.01, HBA 5, HBD 1, PSA 64.35, QED 0.17
Compound (SMILES): CN(Cc1ccccc1)C(=O)OCCCc1c[nH]cn1
InChIKey: XWJGYIXBAWQEBW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity against H1 receptor of Guinea pig ileum
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.34, ALogP 2.61, HBA 3, HBD 1, PSA 58.22, QED 0.82
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccccc1
InChIKey: QXZSEJLYYQDPRN-VURMDHGXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of exogenous cobalt ion
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 192.17, ALogP 1.24, HBA 3, HBD 2, PSA 74.6, QED 0.43
Compound (SMILES): O=c1n(-c2cccc(F)c2)nc2c(NC3CCCCC3)nc3ccccc3n12
InChIKey: PXJDBNRVKHKYTH-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 377.42, ALogP 3.92, HBA 6, HBD 1, PSA 64.22, QED 0.59
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)Cc2nnn[nH]2)n3Cc2ccc(Cl)cc2)S1
InChIKey: ZXTQNTHPGKKAHX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Tested for inhibition of 5-HPETE production by human 5-LO
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 635.24, ALogP 8.35, HBA 7, HBD 1, PSA 81.51, QED 0.16
Compound (SMILES): O=C(Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12)c1ccccc1
InChIKey: HTBRQSCIUVUCRL-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 = 87.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 381.4, ALogP 3.29, HBA 6, HBD 1, PSA 81.29, QED 0.52