lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[N+](C)(C)CCO.[Cl-]
InChIKey: SGMZJAMFUVOLNK-UHFFFAOYSA-M
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: Substrate uptake and inhibition of the High Affinity Choline Transporter 1 (CHT1, SLC5A7) as assessed by the fluorescent FLIPR membrane potential dye in HEK-293 JumpIN-SLC5A7 cells (PubChem AID: 1794811)
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 104.17, ALogP -0.32, HBA 1, HBD 1, PSA 20.23, QED 0.48
Compound (SMILES): Cc1cc2c(cc1C1=NOC(c3ccc(C(=O)O)cc3)C1)C(C)(C)CCC2(C)C
InChIKey: BYGCKDZWHHOZMY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor RXR-alpha
Measurement: AC50 = 100 nM (pChEMBL 7)
Descriptors: MW 391.51, ALogP 5.91, HBA 3, HBD 1, PSA 58.89, QED 0.71
Compound (SMILES): O=C(O)c1ccc2c(c1)CCc1cc(Br)ccc1-2
InChIKey: QXEZLMVQNMVYRX-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human 5-alpha reductase 2 isozyme.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 303.15, ALogP 3.91, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BYYQYXVAWXAYQC-IBGZPJMESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 472.38, ALogP 5, HBA 3, HBD 2, PSA 71.19, QED 0.39
Compound (SMILES): Nc1nc(N)c2cc(CNc3cccc4ccccc34)cnc2n1
InChIKey: BBVNYSAAUUALLQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of dihydrofolate reductase from rat liver.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 316.37, ALogP 2.95, HBA 6, HBD 3, PSA 102.74, QED 0.54
Compound (SMILES): CCCc1cc(Cc2cnc(N)nc2N)cc(CCC)c1OC
InChIKey: MDBNODWEXWKOIX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 314.43, ALogP 3.15, HBA 5, HBD 2, PSA 87.05, QED 0.82
Compound (SMILES): CCCc1cc(Cc2cnc(N)nc2N)cc(CC)c1OC
InChIKey: UIMWAYHYLHGYET-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 300.41, ALogP 2.76, HBA 5, HBD 2, PSA 87.05, QED 0.86
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC
InChIKey: YJGVMLPVUAXIQN-HAEOHBJNSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.41, ALogP 2.41, HBA 8, HBD 1, PSA 92.68, QED 0.76
Compound (SMILES): COc1ccc(OC)c(CCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: VRAFZGTXFNQHGJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 339.4, ALogP 2.3, HBA 7, HBD 2, PSA 109.17, QED 0.73
Compound (SMILES): Nc1ccc(S(=O)(=O)c2cc(Br)nc(N3CCCC3)c2)cc1
InChIKey: WDFMDNUTOSLOPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding constant towards serotonin receptor subtype 5-hydroxytryptamine 7 receptor expressed in CHO cells using [3H]LSD as radioligand
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 382.28, ALogP 2.86, HBA 5, HBD 1, PSA 76.29, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2ccc[nH]2)CC1
InChIKey: QCDUWXTWVDOIDM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: pKi value against rat Dopamine receptor D2.
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 328.42, ALogP 1.58, HBA 4, HBD 2, PSA 60.6, QED 0.85
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(C)c1OC
InChIKey: ZRFPOKUZWBSQLB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium berghei str. ANKA
UniProt: Q27713
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Plasmodium berghei
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 272.35, ALogP 2.11, HBA 5, HBD 2, PSA 87.05, QED 0.89
Compound (SMILES): Cc1c(CSc2cccc3ccccc23)cnc2nc(N)nc(N)c12
InChIKey: ZHWDUKIUIZWUMD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 347.45, ALogP 3.94, HBA 6, HBD 2, PSA 90.71, QED 0.55
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: FVWJYYTZTCVBKE-ROUWMTJPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Metabolic Measurements: Glucose in tail blood was measured using a glucometer (One-Touch Basic; Lifescan, CA). For glucose tolerance tests (GTTs), mice were fasted for 10 hours and then injected with 20% D-glucose (2 mg/g body weight) and the blood glucose was monitored immediately before and at 15, 30, 60 and 120 mins following the injection. For insulin tolerance tests (ITTs), 4-h fasted animals were given insulin (0.75 mU/g) and blood glucose was measured immediately before and at 30, 60 and 120 minutes postinjection. Serum insulin, cholesterol, triglycerides (Stanbio Labs, TX), BDNF (Abnova), IGF1 and IGFBPs (R&D Systems) were determined by enzyme-linked immunosorbent assay.
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 442.73, ALogP 7, HBA 2, HBD 2, PSA 40.46, QED 0.45
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1
InChIKey: PMNNJWNEWDGYIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory effect on human Carbonic anhydrase II
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 284.32, ALogP 0.44, HBA 6, HBD 2, PSA 115.04, QED 0.79
Compound (SMILES): CC(C)(C)C(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: FNKGYWFCFILCJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory effect on human Carbonic anhydrase II
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 264.33, ALogP 0.17, HBA 6, HBD 2, PSA 115.04, QED 0.74
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIKey: TYQYRKDGHAPZRF-INIZCTEOSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to the NK2 receptor assayed by displacement of [125I]-Neurokinin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 294.35, ALogP 2.78, HBA 3, HBD 2, PSA 68.11, QED 0.71
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O
InChIKey: GCBPAPVOMPJQHK-NQIIRXRSSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of Matrix metalloprotease-7
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 456.59, ALogP 2.92, HBA 5, HBD 4, PSA 112.46, QED 0.4
Compound (SMILES): COc1ccc(OC)c(N(C)Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: ZADZOIWPCBRVKE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase from rat liver
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 354.41, ALogP 2.15, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): Nc1nc(N)c2nc(CNc3cccc4ccccc34)cnc2n1
InChIKey: QVHFSGMRVQZGMC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR expressed in Escherichia coli BL21 (DE3) cells using dihydrofolate as substrate in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 317.36, ALogP 2.35, HBA 7, HBD 3, PSA 115.63, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2cccnc2)CC1
InChIKey: RPFDZEAPDWUCAQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: pKi value against rat Dopamine receptor D2.
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 340.43, ALogP 1.64, HBA 5, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): Nc1ccc(S(=O)(=O)c2cc(Br)nc(N3CCNCC3)c2)cc1
InChIKey: KSMWSYNAJGWNMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against 5 Hydroxy tryptamine 6 receptor
Measurement: Ki ~ 0.1 nM (pChEMBL 10)
Descriptors: MW 397.3, ALogP 1.67, HBA 6, HBD 2, PSA 88.32, QED 0.61
Compound (SMILES): NCCc1c[nH]c(-c2cccc(C(F)(F)F)c2)n1
InChIKey: NFUYVKMAGIJYKB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human recombinant histamine H1 receptor expressed in Sf9 cells coexpressing RGS4 by steady-state GTPase activity assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 255.24, ALogP 2.6, HBA 2, HBD 2, PSA 54.7, QED 0.89
Compound (SMILES): C=CCc1cc(Cc2cnc(N)nc2N)cc(CCC)c1O
InChIKey: RZABJMIODMWRPV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactococcus lactis subsp. lactis (strain IL1403) (Streptococcuslactis)
UniProt: Q59487
Assay: In vitro inhibition of dihydrofolate reductase enzymes in Neisseria gonorrhoeae
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 298.39, ALogP 2.62, HBA 5, HBD 3, PSA 98.05, QED 0.71
Compound (SMILES): NS(=O)(=O)Oc1ccccc1
InChIKey: XOIYZMDJFLKIEI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory concentration against catalytic domain of human cloned carbonic anhydrase IX.
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 173.19, ALogP 0.27, HBA 3, HBD 1, PSA 69.39, QED 0.7
Compound (SMILES): CCCc1cc(Cc2cnc(N)nc2N)cc(CC)c1O
InChIKey: VLYJATOLYFZNCF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium berghei str. ANKA
UniProt: Q27713
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Plasmodium berghei
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 286.38, ALogP 2.45, HBA 5, HBD 3, PSA 98.05, QED 0.78
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: MJBWRUCEYONERX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Antibacterial activity against Escherichia coli
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 304.35, ALogP 1.65, HBA 7, HBD 2, PSA 105.51, QED 0.84
Compound (SMILES): C=CCc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: VPEAGVDKWIKNBJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Antibacterial activity against Staphylococcus aureus
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 300.36, ALogP 1.98, HBA 6, HBD 2, PSA 96.28, QED 0.79
Compound (SMILES): C/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: ZWUMGQPKPLFJSY-SNAWJCMRSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Antibacterial activity against Staphylococcus aureus
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 300.36, ALogP 2.28, HBA 6, HBD 2, PSA 96.28, QED 0.88
Compound (SMILES): CCCc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: VUFHNPMFUHPXBG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Antibacterial activity against Escherichia coli
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 302.38, ALogP 2.2, HBA 6, HBD 2, PSA 96.28, QED 0.85
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: PMTUUSDTAKQWQJ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of pure human thymidylate synthase from extract of Manca human lymphoma cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 476.49, ALogP 2.33, HBA 7, HBD 4, PSA 152.95, QED 0.32
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: ZKDXRFMOHZVXSG-HNNXBMFYSA-N
Target: Cdc2 (SINGLE PROTEIN), Patiria pectinifera
UniProt: Q17066
Assay: Inhibition of starfish cdc2/cyclin B assessed as [32P] incorporation in histone H1 from 150 M [gamma32P]ATP
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 432.91, ALogP 3.93, HBA 8, HBD 4, PSA 125.19, QED 0.42
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: PMXCMJLOPOFPBT-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human cdc2/cyclin B assessed as [32P] incorporation in histone H1 from [gamma32P]ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 388.9, ALogP 4.23, HBA 7, HBD 3, PSA 87.89, QED 0.56
Compound (SMILES): CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1
InChIKey: IFFPICMESYHZPQ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 4282.1 nM (pChEMBL 5.369999885559082)
Descriptors: MW 329.49, ALogP 5.43, HBA 1, HBD 1, PSA 12.03, QED 0.58
Compound (SMILES): CCCCCCCCOS(N)(=O)=O
InChIKey: ZXWAFSSPWCHAJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX.
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 209.31, ALogP 1.57, HBA 3, HBD 1, PSA 69.39, QED 0.62
Compound (SMILES): COc1c2ccoc2cc2oc(=O)ccc12
InChIKey: BGEBZHIAGXMEMV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 216.19, ALogP 2.55, HBA 4, HBD 0, PSA 52.58, QED 0.59
Compound (SMILES): N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1
InChIKey: ZJHZBDRZEZEDGB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.35, ALogP 3.18, HBA 3, HBD 4, PSA 112.88, QED 0.44
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIKey: BFPYWIDHMRZLRN-SLHNCBLASA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.41, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): CNC(=O)[C@@H]1CCCCN(C(=O)OC(C)(C)C)CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: SXCBCJFEHSPGNX-KSZLIROESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2 (MMP-2).
Measurement: Ki < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 470.61, ALogP 2.2, HBA 6, HBD 4, PSA 137.07, QED 0.37
Compound (SMILES): Nc1ccncc1
InChIKey: NUKYPUAOHBNCPY-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 94.12, ALogP 0.66, HBA 2, HBD 1, PSA 38.91, QED 0.51
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: VFLDPWHFBUODDF-FCXRPNKRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 368.39, ALogP 3.37, HBA 6, HBD 2, PSA 93.06, QED 0.55
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: RAMROQQYRRQPDL-HNNXBMFYSA-N
Target: Serine/threonine protein kinase YCK2 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: A0A1D8PKB4
Assay: Inhibition of recombinant Yck2 in Candida albicans incubated for 30 mins in presence of ATP by ADP-GLO reagent based multimode microplate reader analysis
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 403.92, ALogP 3.82, HBA 8, HBD 4, PSA 113.91, QED 0.44
Compound (SMILES): COC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)nc2c1
InChIKey: YGRSMPVCBHOYMS-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human cathepsin G
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 569.55, ALogP 3.17, HBA 10, HBD 2, PSA 159.41, QED 0.2
Compound (SMILES): OCC(O)CO
InChIKey: PEDCQBHIVMGVHV-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 92.09, ALogP -1.67, HBA 3, HBD 3, PSA 60.69, QED 0.38
Compound (SMILES): NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1ccccc1
InChIKey: KHJNUJLYIHQWQI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity to inhibit mutant HIV-1 rRT activity in Y181C
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 334.78, ALogP 2.75, HBA 3, HBD 2, PSA 93.02, QED 0.77
Compound (SMILES): CCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1
InChIKey: OQWKEEOHDMUXEO-BQYQJAHWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 ion channel expressed in HEK293 cells assessed as inhibition of AITC-induced calcium influx incubated for 5 mins prior to AITC-induction by fluo-4-AM-based fluorimetry
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 276.38, ALogP 4.04, HBA 3, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): Cn1sc(=O)n(Cc2ccccc2)c1=O
InChIKey: JDSJDASOXWCHPN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 222.27, ALogP 0.66, HBA 5, HBD 0, PSA 44, QED 0.75
Compound (SMILES): O=C(NCCc1ccccc1)P(=O)(O)O
InChIKey: GHFCXEYUGIXTHN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 229.17, ALogP 1.12, HBA 2, HBD 3, PSA 86.63, QED 0.67
Compound (SMILES): COc1cc2c(cc1O)CCC1C2CCC2(C)C(O)CCC12
InChIKey: CQOQDQWUFQDJMK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.41, ALogP 3.62, HBA 3, HBD 2, PSA 49.69, QED 0.83
Compound (SMILES): O=C(O)c1ccccc1OP(=O)(O)O
InChIKey: FFKUDWZICMJVPA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 218.1, ALogP 0.86, HBA 3, HBD 3, PSA 104.06, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)NC(=O)[C@@H](N)Cc1ccccc1
InChIKey: JMGIIRMWNYKAGT-LAISRXKHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory potency on plasma renin obtained from cats
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1050.28
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: NGBKFLTYGSREKK-PMACEKPBSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 382.46, ALogP 2.86, HBA 4, HBD 2, PSA 84.5, QED 0.65
Compound (SMILES): CN(C)CCCCOC(=O)C(C)(c1ccccc1)C1CCCCC1
InChIKey: WQILUXNQRKEYJI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antimuscarinic potency and subset specificity was characterised by its inhibition of the [3H]NMS Binding to Muscarinic acetylcholine receptor M4 subtype
Measurement: Ki = 65.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 331.5, ALogP 4.41, HBA 3, HBD 0, PSA 29.54, QED 0.52
Compound (SMILES): CCN(CC)CCCOC(=O)C(C)(c1ccccc1)C1CCCCC1
InChIKey: HLBJQGCUNYZLFQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antimuscarinic potency and subset specificity was characterised by its inhibition of the [3H]NMS Binding to Muscarinic acetylcholine receptor M4 subtype
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 345.53, ALogP 4.8, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): CN1C(=O)OC(C)(C)C1=O
InChIKey: IRYJRGCIQBGHIV-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 143.14, ALogP 0.37, HBA 3, HBD 0, PSA 46.61, QED 0.49
Compound (SMILES): CCC1(C)CC(=O)NC1=O
InChIKey: HAPOVYFOVVWLRS-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 141.17, ALogP 0.45, HBA 2, HBD 1, PSA 46.17, QED 0.54
Compound (SMILES): COC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4cccc(OC)c4)ncc(N)c3=O)nc2c1
InChIKey: JBVRJKUPBUZDDJ-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human cathepsin G
Measurement: Ki = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 581.59, ALogP 3.04, HBA 11, HBD 2, PSA 168.64, QED 0.18
Compound (SMILES): CN1C(=O)CC(C)(c2ccccc2)C1=O
InChIKey: AJXPJJZHWIXJCJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 203.24, ALogP 1.33, HBA 2, HBD 0, PSA 37.38, QED 0.65
Compound (SMILES): NCCc1c[nH]c(-c2cccc(Br)c2)n1
InChIKey: VSKJPAMQPJDPLL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19, Galphai2, Gbeta1gamma2
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 266.14, ALogP 2.34, HBA 2, HBD 2, PSA 54.7, QED 0.9
Compound (SMILES): O=C(O)c1cccnc1C(=O)O
InChIKey: GJAWHXHKYYXBSV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): COc1ccc(-c2nc3cc(C4=NNC(=O)CC4C)ccc3[nH]2)cc1
InChIKey: GLBJJMFZWDBELO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.38, ALogP 3.1, HBA 4, HBD 2, PSA 79.37, QED 0.77
Compound (SMILES): CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccccc1
InChIKey: DIDYGLSKVUKRRP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antimuscarinic potency and subset specificity was characterised by its inhibition of the [3H]NMS Binding to Muscarinic acetylcholine receptor M4 subtype
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 325.45, ALogP 3.88, HBA 3, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): CCN(CC)CCOC(=O)C(C)(c1ccccc1)C1CCCCC1
InChIKey: KFFUMWAFMBSHHP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antimuscarinic potency and subset specificity was characterised by its inhibition of the [3H]NMS Binding to Muscarinic acetylcholine receptor M4 subtype
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 331.5, ALogP 4.41, HBA 3, HBD 0, PSA 29.54, QED 0.66
Compound (SMILES): CN(C)CCCOC(=O)C(C)(c1ccccc1)C1CCCCC1
InChIKey: HPHMHCRNJVKYKE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antimuscarinic potency and subset specificity was characterised by its inhibition of the [3H]NMS Binding to Muscarinic acetylcholine receptor M4 subtype
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 317.47, ALogP 4.02, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CCCCNc1ccc(C(=O)OCCN(C)C)cc1
InChIKey: GKCBAIGFKIBETG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 264.37, ALogP 2.62, HBA 4, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CCN(CC)CCCCOC(=O)C(C)(c1ccccc1)C1CCCCC1
InChIKey: HXBKNTPSKWVIGR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antimuscarinic potency and subset specificity was characterised by its inhibition of the [3H]NMS Binding to Muscarinic acetylcholine receptor M4 subtype
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 359.55, ALogP 5.19, HBA 3, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): CCN(CC)CCCCCOC(=O)C(C)(c1ccccc1)C1CCCCC1
InChIKey: SHORJVPMMAZEFL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antimuscarinic potency and subset specificity was characterised by its inhibition of the [3H]NMS Binding to Muscarinic acetylcholine receptor M4 subtype
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 373.58, ALogP 5.58, HBA 3, HBD 0, PSA 29.54, QED 0.37
Compound (SMILES): CCNc1cccnc1N1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)CC1
InChIKey: UCPOMLWZWRTIAA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 379.46, ALogP 2.97, HBA 5, HBD 2, PSA 73.49, QED 0.71
Compound (SMILES): O=c1oc(-c2ccccc2)nc2ccccc12
InChIKey: HTTLBYITFHMYFK-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 223.23, ALogP 2.86, HBA 3, HBD 0, PSA 43.1, QED 0.64
Compound (SMILES): O=c1oc(-c2ccco2)nc2ccccc12
InChIKey: UUKJKGJWLSRNNK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from Sprague-Dawley rat striatal membrane A2A adenosine receptor by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 213.19, ALogP 2.45, HBA 4, HBD 0, PSA 56.24, QED 0.62
Compound (SMILES): O=C(NO)[C@@H](NCC1CC1)[C@@H](Cc1cccc(O)c1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: UACUZULRKJKTHE-CZYKHXBRSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human recombinant aggrecanase 1 after 150 mins by fluorescence plate reader
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 439.51, ALogP 1.2, HBA 6, HBD 6, PSA 130.92, QED 0.26
Compound (SMILES): CNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N
InChIKey: WURGZWOTGMLDJP-ZCYANPAGSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 528.7, ALogP 3.71, HBA 4, HBD 2, PSA 95.74, QED 0.37
Compound (SMILES): C=CCN1CC[C@@H]2c3cccc(OC)c3CC[C@H]21
InChIKey: ZRAGXRIXRXDXCR-UKRRQHHQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for affinity against cloned mammalian dopamine autoreceptor (DA) D2 receptors expressed in CHO-K1 cells using [3H]spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 243.35, ALogP 2.99, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): Cn1c(=O)c2c(ncn2Cc2ccccc2)n(C)c1=O
InChIKey: WXWQVDBZDNPNLZ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 270.29, ALogP 0.48, HBA 6, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): O=c1oc(Cl)c(Cl)c2ccccc12
InChIKey: SUGXUUGGLDCZKB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase using [14C]GS7340 substrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 215.03, ALogP 3.1, HBA 2, HBD 0, PSA 30.21, QED 0.68
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cccc3nc(O)n(c23)C1
InChIKey: UCZYAFAFGFTZEW-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human D2 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 273.38, ALogP 2.79, HBA 4, HBD 1, PSA 41.29, QED 0.91
Compound (SMILES): C[C@]12N[C@H](Cc3ccccc31)c1ccccc12
InChIKey: LBOJYSIDWZQNJS-CVEARBPZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Tested for in vitro inhibition of the displacement of [3H]FOXY from mu opioid receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 221.3, ALogP 3.15, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CCn1c(=O)c2nc[nH]c2n(CC)c1=O
InChIKey: GIMNFISWKTZFKJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 208.22, ALogP -0.07, HBA 5, HBD 1, PSA 72.68, QED 0.75
Compound (SMILES): CNCCc1ccccn1
InChIKey: UUQMNUMQCIQDMZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 136.2, ALogP 0.84, HBA 2, HBD 1, PSA 24.92, QED 0.67
Compound (SMILES): CCCN1CC[C@H]2c3c(cccc3OC)CC[C@H]21
InChIKey: HPUKPOAWHHZLIX-ZIAGYGMSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 245.37, ALogP 3.21, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CCn1c(=O)c2nc[nH]c2n(C)c1=O
InChIKey: KVSRUALMCYFLEP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 194.19, ALogP -0.56, HBA 5, HBD 1, PSA 72.68, QED 0.66
Compound (SMILES): C=CCN1CC[C@H]2c3c(cccc3OC)CC[C@H]21
InChIKey: VRRJFCMGNMFNOE-ZIAGYGMSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 243.35, ALogP 2.99, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CN(C)C[C@H]1CCn2c(c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc32)C1
InChIKey: FXGHOAZJQNLNFD-KRWDZBQOSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09216
Assay: Inhibition of Protein kinase C epsilon
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 452.56, ALogP 3.82, HBA 5, HBD 1, PSA 59.27, QED 0.48
Compound (SMILES): CN(C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
InChIKey: YMVWGSQGCWCDGW-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.38, ALogP 3.66, HBA 5, HBD 1, PSA 71.3, QED 0.32
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2c1ncn2C
InChIKey: DHYGGYFMXYRIGJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation in [3H]adenine-labeled guinea pig cerebral cortical slices.
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 222.25, ALogP -0.16, HBA 6, HBD 0, PSA 61.82, QED 0.71
Compound (SMILES): Nc1cnc(-c2cccc(Cl)c2)n(CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1=O
InChIKey: NUNGDKUJSAHDEV-UHFFFAOYSA-N
Target: Mast cell protease 9 (SINGLE PROTEIN), Mus musculus
UniProt: O35164
Assay: Inhibitory activity against mouse peritoneal chymase
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 594.02, ALogP 3.39, HBA 7, HBD 3, PSA 136.18, QED 0.23
Compound (SMILES): C=CCN1CC[C@H]2c3cccc(OC)c3CC[C@H]21
InChIKey: ZRAGXRIXRXDXCR-DZGCQCFKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for antagonistic activity against D2 receptor from rat striatum, used [3H]raclopride as radioligand
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 243.35, ALogP 2.99, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: FHZPGIUBXYVUOY-VWGYHWLBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro biological activity by electrically induced smooth muscle contractions in guinea pig ileum (Opioid receptor mu 1); inhibitory concentration was evaluated
Measurement: IC50 = 3.74 nM (pChEMBL 8.430000305175781)
Descriptors: MW 802.89, ALogP -2, HBA 11, HBD 10, PSA 295.61, QED 0.06
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(nc(C)n3Cc3ccc4ccc(C(=N)N)cc4c3)c2[N+](=O)[O-])CC1
InChIKey: AMHANGMCUDSEIH-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Competitive inhibition of trypsin
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 499.58, ALogP 4.58, HBA 7, HBD 3, PSA 147.15, QED 0.15
Compound (SMILES): CC(C)=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: QDSXVZMDVWIEJZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Binding affinity to Retinoic acid receptor RXR-beta was determined in a competitive binding assay.
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 376.54, ALogP 6.88, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): Cn1c(=O)c2c(ncn2CCCl)n(C)c1=O
InChIKey: QCIARNIKNKKHFH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity of specific [3H]R-PIA binding to rat Adenosine A1 receptor in HEK293 cells
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 242.67, ALogP -0.33, HBA 6, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): CCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: RDISPMRBPXPXDR-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for the selectivity against trypsin (Trp)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 468.61, ALogP 4.92, HBA 5, HBD 3, PSA 104.01, QED 0.28
Compound (SMILES): COc1cc2c(Nc3ccc(C)cc3F)ncnc2cc1OCC1CCNCC1
InChIKey: QAWSAMDJZZDGDW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human endothelial cell growth stimulate by endothelial growth factor
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 396.47, ALogP 4.21, HBA 6, HBD 2, PSA 68.3, QED 0.65
Compound (SMILES): O=c1cc(CO)occ1O
InChIKey: BEJNERDRQOWKJM-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase
Measurement: Ki = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 142.11, ALogP -0.16, HBA 4, HBD 2, PSA 70.67, QED 0.57
Compound (SMILES): Cc1cc2c(cc1C(=C1CC1)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: BZJCZXWWMFFDGB-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activation in CV-1 cells expressing Retinoid X receptor RXR-alpha
Measurement: AC50 < 10 nM (pChEMBL 8)
Descriptors: MW 374.52, ALogP 6.64, HBA 1, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): CC(C)=CCC/C(C)=C/CO
InChIKey: GLZPCOQZEFWAFX-JXMROGBWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) acetylcholinesterase (AChE) using acetylthiocholine iodide substrate by Ellman method based colorimetry
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 154.25, ALogP 2.67, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): COc1cc2c(Nc3c(F)cc(Cl)cc3F)ncnc2cc1OCC1CCNCC1
InChIKey: FYZOPODRENDNJN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human endothelial cell growth stimulate by endothelial growth factor
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 434.87, ALogP 4.69, HBA 6, HBD 2, PSA 68.3, QED 0.59
Compound (SMILES): CCCN1CC[C@H]2c3c(O)cccc3CC[C@H]21
InChIKey: UVOXCNCVSFLEPX-CHWSQXEVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 231.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@H]1C
InChIKey: LBLDMHBSVIVJPM-YZIHRLCOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 using [125I]FK33824 as radioligand
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 435.61, ALogP 4.54, HBA 4, HBD 1, PSA 47.02, QED 0.62
Compound (SMILES): OC1(c2ccc(-c3ccccc3)cc2)CN2CCC1CC2
InChIKey: WPCQYFUQHBLGAX-UHFFFAOYSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4CXF7
Assay: Inhibition of Trypanosoma cruzi squalene synthase
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 279.38, ALogP 3.27, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1ccc(OC2CN3CCC2CC3)cc1
InChIKey: PXFAACCCJKQJNK-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Tested for Oxidosqualene-lanosterol cyclase inhibition in Trypanosoma brucei
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 341.84, ALogP 4.04, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: GECHUMIMRBOMGK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.3, ALogP 1.46, HBA 4, HBD 2, PSA 85.08, QED 0.81
Compound (SMILES): C[C@H](Cc1ccc(OCC(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: ZGGNJJJYUVRADP-ACJLOTCBSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity against human Beta-3 adrenergic receptor as cAMP accumulation in CHO cells expressing beta3-AR
Measurement: EC50 = 0.095 nM (pChEMBL 10.020000457763672)
Descriptors: MW 363.84, ALogP 3.06, HBA 4, HBD 3, PSA 78.79, QED 0.64
Compound (SMILES): NCC(CC(=O)O)c1ccc(Cl)cc1
InChIKey: KPYSYYIEGFHWSV-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 213.66, ALogP 1.86, HBA 2, HBD 2, PSA 63.32, QED 0.8
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O
InChIKey: ODGTYAIFNCCEHW-JCGDXUMPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against AmpC (class C) beta-lactamase
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 263.27, ALogP -1.58, HBA 5, HBD 2, PSA 111.98, QED 0.58
Compound (SMILES): COc1cc2c(Nc3c(F)cc(Cl)cc3F)ncnc2cc1OCC1CCN(C)CC1
InChIKey: KQEHWOWUWGAOSR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human endothelial cell growth stimulate by endothelial growth factor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 448.9, ALogP 5.03, HBA 6, HBD 1, PSA 59.51, QED 0.57
Compound (SMILES): Oc1cccc(O)c1
InChIKey: GHMLBKRAJCXXBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse carbonic anhydrase 13 by stopped-flow CO2 hydration assay
Measurement: Ki = 62600 nM (pChEMBL 4.199999809265137)
Descriptors: MW 110.11, ALogP 1.1, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): C#CCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: IORPOFJLSIHJOG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor using [3H]-CHA or [3H]PIA as radioligand
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 218.22, ALogP -0.93, HBA 6, HBD 0, PSA 61.82, QED 0.58
Compound (SMILES): O=C(O)c1cccc(C(=O)O)n1
InChIKey: WJJMNDUMQPNECX-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of ACMSD (unknown origin)
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C
InChIKey: AXOIZCJOOAYSMI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.4, ALogP 0.27, HBA 4, HBD 0, PSA 52.6, QED 0.45
Compound (SMILES): CC(=O)C1=CCCC2CCC1N2
InChIKey: SGNXVBOIDPPRJJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity to Nicotinic acetylcholine receptor alpha4-beta2 using +/-[3H]epibatidine as radioligand in rat brain
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 165.24, ALogP 1.42, HBA 2, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): Oc1cc2c(cc1O)[C@@H](c1ccccc1)CNCC2
InChIKey: JUDKOGFHZYMDMF-CQSZACIVSA-N
Target: D(1) dopamine receptor (SINGLE PROTEIN), Carassius auratus
UniProt: P35406
Assay: Ability to stimulate the Dopamine receptor D1 like was assayed by measuring cAMP production in cell free homogenates of goldfish retinal tissue
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 255.32, ALogP 2.38, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CO
InChIKey: CRDAMVZIKSXKFV-YFVJMOTDSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 222.37, ALogP 4.4, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): Cc1c2ccncc2c(C)c2c1[nH]c1ccc(O)cc12
InChIKey: QZTWUDDGLIDXSE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibitory activity against Fibroblast growth factor receptor 3
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 262.31, ALogP 4.19, HBA 2, HBD 2, PSA 48.91, QED 0.5
Compound (SMILES): Nc1ccc(O)c(C(=O)O)c1
InChIKey: KBOPZPXVLCULAV-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 153.14, ALogP 0.67, HBA 3, HBD 3, PSA 83.55, QED 0.41