lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(CC(C)(C)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c3cccc4cccc(c34)C1=O)C2=O.[Br-].[Br-]
InChIKey: ILMMQBBWFPQYOX-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Effective concentration required to inhibit dissociation of [3H]NMS from porcine heart ventricles muscarinic acetylcholine receptor M2.
Measurement: EC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 668.92, ALogP 6.81, HBA 4, HBD 0, PSA 74.76, QED 0.1
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(CC(C)(C)C[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c3cccc4cccc(c34)C1=O)C2=O.[Br-].[Br-]
InChIKey: GHBMNBUQVANRHL-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Effective concentration required to inhibit dissociation of [3H]NMS from porcine heart ventricles muscarinic acetylcholine receptor M2.
Measurement: EC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 640.87, ALogP 6.17, HBA 4, HBD 0, PSA 74.76, QED 0.11
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(CCC[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c3cccc4cccc(c34)C1=O)C2=O.[Br-].[Br-]
InChIKey: PIGYYRJILXWZQH-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Effective concentration required to inhibit dissociation of [3H]NMS from porcine heart ventricles muscarinic acetylcholine receptor M2.
Measurement: EC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 640.87, ALogP 6.17, HBA 4, HBD 0, PSA 74.76, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: AZPIPGJWKAFFJL-BCAOEVRMSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Binding affinity against rat neurotensin receptor.
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 632.8, ALogP 1.01, HBA 8, HBD 7, PSA 217.18, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: HLOWRFPXKLXCRG-AGEVTBPVSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Binding affinity against rat neurotensin receptor.
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 718.89, ALogP 2.19, HBA 9, HBD 7, PSA 229.49, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: HOJSZRFPBXUEAY-OBXVVNIGSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Binding affinity against rat neurotensin receptor.
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 732.92, ALogP 2.58, HBA 9, HBD 7, PSA 229.49, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NNCC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: PADMOGHGSPSJRF-BXFSUTSLSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Neurotensin receptor binding affinity by displacement of [3H]- neurotensin
Measurement: Ki = 5958 nM (pChEMBL 5.21999979019165)
Descriptors: MW 824.08, ALogP 2.93, HBA 10, HBD 8, PSA 232.29, QED 0.06
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)O
InChIKey: OYHQOLUKZRVURQ-HZJYTTRNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep COX2-mediated prostaglandin biosynthesis using [1-14C]arachidonic acid
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 280.45, ALogP 5.88, HBA 1, HBD 1, PSA 37.3, QED 0.32
Compound (SMILES): CCCc1c(OCC(O)COc2ccc3c(=O)cc(C(=O)O)oc3c2CCC)ccc(C(C)=O)c1O
InChIKey: LMQBMWHHGVZWMR-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of human platelet thromboxane synthase (TXA2) was determined in human platelets
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 498.53, ALogP 4.12, HBA 8, HBD 3, PSA 143.5, QED 0.31
Compound (SMILES): O=C(c1ccccc1)C(Cc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1)c1ccccc1
InChIKey: WDTMVBQZDFMOIK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determined in fluorescein diphosphate (FDP) assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 495.26, ALogP 5.89, HBA 2, HBD 2, PSA 74.6, QED 0.32
Compound (SMILES): CCCCCCCCCC(=O)N[C@H]1CCOC1=O
InChIKey: TZWZKDULKILUPV-LBPRGKRZSA-N
Target: PhzR (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9RMS5
Assay: Agonist activity at Pseudomonas aeruginosa QscR expressed in Escherichia coli assessed as production of beta-galactosidase
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 255.36, ALogP 2.56, HBA 3, HBD 1, PSA 55.4, QED 0.51
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(F)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: RTPXKIITNMOTOD-RMTZWNOUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 512.67, ALogP 5.6, HBA 3, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NNCC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1NCC(=O)[C@H](CCCCN)NC(=O)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: FBIUFCQZGKOIRV-UROGKRKBSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Neurotensin receptor binding affinity by displacement of [3H]- neurotensin
Measurement: Ki = 3857 nM (pChEMBL 5.409999847412109)
Descriptors: MW 853.12, ALogP 2.48, HBA 12, HBD 9, PSA 244.32, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NNCC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: SBCOEIFCZFOXSF-PAGGWMLNSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Neurotensin receptor binding affinity by displacement of [3H]- neurotensin
Measurement: Ki = 2985 nM (pChEMBL 5.53000020980835)
Descriptors: MW 747.93, ALogP 1.74, HBA 11, HBD 8, PSA 241.52, QED 0.08
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: QDLVZNSAESXCKX-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Effective concentration required to inhibit dissociation of [3H]NMS from porcine heart ventricles muscarinic acetylcholine receptor M2.
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 616.73, ALogP 5.09, HBA 4, HBD 0, PSA 74.76, QED 0.16
Compound (SMILES): CC(C)(C)c1ccc2c(c1)C(=O)N(CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c3ccccc3C1=O)C2=O.[Br-].[Br-]
InChIKey: RJCPHNCLPOQWQN-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Effective concentration required to inhibit dissociation of [3H]NMS from porcine heart ventricles muscarinic acetylcholine receptor M2.
Measurement: EC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 604.84, ALogP 5.37, HBA 4, HBD 0, PSA 74.76, QED 0.16
Compound (SMILES): CC(C)(C)c1cc(C(=O)c2cccs2)cc(C(C)(C)C)c1O
InChIKey: WAAVMZLJRXYRMA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 316.47, ALogP 5.28, HBA 3, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): CC(C)(C)c1cc(/C=C/c2cccnc2)cc(C(C)(C)C)c1O
InChIKey: LMLDPXXCYIXDSG-MDZDMXLPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 309.45, ALogP 5.55, HBA 2, HBD 1, PSA 33.12, QED 0.79
Compound (SMILES): O=C(OCc1ccccc1)C(Cc1ccc(C(F)(F)C(=O)O)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)OCc1ccccc1
InChIKey: IYTHPNDOVFLZCH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determined in fluorescein diphosphate (FDP) assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 688.56, ALogP 6.35, HBA 6, HBD 3, PSA 147.43, QED 0.06
Compound (SMILES): CS(=O)(=O)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIKey: XTVJCIYMMNRSNG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determined in fluorescein diphosphate (FDP) assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 672.64, ALogP 5.58, HBA 7, HBD 2, PSA 144.27, QED 0.11
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIKey: SXFIPURNTUMNDL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determined in fluorescein diphosphate (FDP) assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 715.66, ALogP 5, HBA 8, HBD 3, PSA 173.37, QED 0.09
Compound (SMILES): Cn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)Oc4cccc([N+](=O)[O-])c4)cc3)nc2c1=O
InChIKey: VZMPXRPOYBIXJK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-CCPA from adenosine A1 receptor of rat brain cortical membrane preparations
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 443.4, ALogP 1.29, HBA 9, HBD 2, PSA 170.05, QED 0.26
Compound (SMILES): O=C(NCCCn1ccnc1)c1ccco1
InChIKey: SJCOIXPRMXVMDX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 219.24, ALogP 1.3, HBA 4, HBD 1, PSA 60.06, QED 0.77
Compound (SMILES): CCCCCC(O)c1cccc(OCc2cccc(C(=O)O)c2)c1
InChIKey: HMISASSZMJKNPA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat neutrophil 5- Lipoxygenase (5-LO),
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 328.41, ALogP 4.58, HBA 3, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: OQBQWDSSUDLMTA-RMTZWNOUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 562.67, ALogP 6.48, HBA 3, HBD 3, PSA 95.5, QED 0.26
Compound (SMILES): Cc1nn(-c2ccccc2)c(-c2ccccc2)c1CC#N
InChIKey: DSWZCGSZXQUWRD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro ability to inhibit wild type resistant (WT) reverse transcriptase
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 273.34, ALogP 3.91, HBA 3, HBD 0, PSA 41.61, QED 0.73
Compound (SMILES): O=C(NCCCCn1ccnc1)c1cc2ccccc2[nH]1
InChIKey: LZORSEUGWVKKFU-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibition of thromboxane formation at a concentration of 10e -6 M.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 282.35, ALogP 2.57, HBA 3, HBD 2, PSA 62.71, QED 0.68
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(Cc2ccccc2)cc1)C(=O)N[C@H](C(=O)Nc1ccccc1)C(C)(C)C)C(=O)O
InChIKey: BAOZVZLVHANZCO-PYPSMOBWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 570.77, ALogP 7.28, HBA 3, HBD 3, PSA 95.5, QED 0.18
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2cc(Cl)cc(Cl)c2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: SAJIBYZMJURFDN-TVZXLZGTSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 563.57, ALogP 6.77, HBA 3, HBD 3, PSA 95.5, QED 0.25
Compound (SMILES): O=C(c1ccccc1)C(Cc1ccc(C(F)(F)P(=O)(O)O)c(Cl)c1)c1ccccc1
InChIKey: PRIBWEDDPMECKZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determined in fluorescein diphosphate (FDP) assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 450.81, ALogP 5.78, HBA 2, HBD 2, PSA 74.6, QED 0.35
Compound (SMILES): O=C(c1ccccc1)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)c1ccccc1
InChIKey: XZLQCWJPAKCNQB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determined in fluorescein diphosphate (FDP) assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 416.36, ALogP 5.12, HBA 2, HBD 2, PSA 74.6, QED 0.41
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2cccc(C(F)(F)F)c2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: GJWCMELEZPWLGX-RMTZWNOUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 562.67, ALogP 6.48, HBA 3, HBD 3, PSA 95.5, QED 0.26
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(C(=O)OC)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: OGCXCGPUOHWTTK-KWXIBIRDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 552.71, ALogP 5.25, HBA 5, HBD 3, PSA 121.8, QED 0.28
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(C2CCCCCC2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: PHPNJCKHSRLBDB-KWXIBIRDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 514.75, ALogP 6.23, HBA 3, HBD 3, PSA 95.5, QED 0.27
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(CC(C)(C)C[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c3ccccc3C1=O)C2=O.[Br-].[Br-]
InChIKey: XCJXBNBICUXKFR-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Effective concentration required to inhibit dissociation of [3H]NMS from porcine heart ventricles muscarinic acetylcholine receptor M2.
Measurement: EC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 590.81, ALogP 5.02, HBA 4, HBD 0, PSA 74.76, QED 0.17
Compound (SMILES): CC(C)(CN1C(=O)c2ccccc2C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: FJWHITLBPJDATN-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Effective concentration required to inhibit dissociation of [3H]NMS from porcine heart ventricles muscarinic acetylcholine receptor M2.
Measurement: EC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 604.84, ALogP 5.34, HBA 4, HBD 0, PSA 74.76, QED 0.16
Compound (SMILES): CC(C)(CN1C(=O)c2ccccc2C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: XTWJHUASFNQXRH-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Effective concentration required to inhibit dissociation of [3H]NMS from porcine heart ventricles muscarinic acetylcholine receptor M2.
Measurement: EC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 576.78, ALogP 4.71, HBA 4, HBD 0, PSA 74.76, QED 0.17
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2cccc(N)c2)cc1)C(=O)N[C@H](C(=O)Nc1ccccc1)C(C)(C)C)C(=O)O
InChIKey: PMABCPFRGPPVJY-CKIYMEHHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 571.76, ALogP 6.94, HBA 4, HBD 4, PSA 121.52, QED 0.16
Compound (SMILES): O=C(O)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(C(=O)c2ccccc2)c2ccccc2)cc1
InChIKey: NAUCBJQHAWOWPM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determined in fluorescein diphosphate (FDP) assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 550.49, ALogP 6.22, HBA 3, HBD 3, PSA 111.9, QED 0.16
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc2c1=O
InChIKey: PCKXZNBJTANMBU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-CCPA from adenosine A1 receptor of rat brain cortical membrane preparations
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 364.38, ALogP 1.13, HBA 6, HBD 3, PSA 137.91, QED 0.58
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)Oc4cccc([N+](=O)[O-])c4)cc3)[nH]c2n(CCC)c1=O
InChIKey: HYYOGEHGCDIFER-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-CCPA from adenosine A1 receptor of rat brain cortical membrane preparations
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 513.53, ALogP 3.05, HBA 10, HBD 1, PSA 159.19, QED 0.2
Compound (SMILES): O=C(NCCCn1ccnc1)c1cc(Br)c(Br)s1
InChIKey: KGYWZRPTOMCUKK-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibition of thromboxane formation at a concentration of 10e -6 M.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 393.1, ALogP 3.29, HBA 4, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): O=C(NCCCCn1ccnc1)c1cccs1
InChIKey: JADYERCEZASDCW-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibition of thromboxane formation at a concentration of 10e -6 M.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 249.34, ALogP 2.15, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)Oc4cccc([N+](=O)[O-])c4)cc3)nc2c1=O
InChIKey: ZLQYROHKEPJEIK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-CCPA from adenosine A1 receptor of rat brain cortical membrane preparations
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 471.45, ALogP 2.17, HBA 9, HBD 2, PSA 170.05, QED 0.23
Compound (SMILES): CCN1CCC[C@@H]1CNC(=O)c1c(OC)ccc(I)c1O
InChIKey: CANPFCFJURGKAX-SNVBAGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory constant against binding of [125I]- IBZM to rat striatal membrane
Measurement: Ki = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 404.25, ALogP 2.22, HBA 4, HBD 2, PSA 61.8, QED 0.74
Compound (SMILES): CCCOC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: QYPDSNCYTUHFDC-GDZMZIAQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin in vitro.
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 654.87, ALogP 1.86, HBA 8, HBD 5, PSA 166.53, QED 0.15
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)Sc1cccs1
InChIKey: KWLQLHIFFCXIEX-JRTRUGKUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin in vitro.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 710.98, ALogP 3.28, HBA 9, HBD 5, PSA 157.3, QED 0.12
Compound (SMILES): O=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)NCCN1CCOCC1
InChIKey: WDEUXEWUKXQQMN-NROWOOLRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 760.96, ALogP -0.13, HBA 10, HBD 6, PSA 207.32, QED 0.11
Compound (SMILES): N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: VTAARTQTOOYTES-RGDLXGNYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGlu2 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 185.18, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2c1=O
InChIKey: UYDRRQPGDSIMNU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [3H]N6-R-phenylisopropyladenosine (R-PIA) as radioligand
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 350.36, ALogP 0.74, HBA 6, HBD 3, PSA 137.91, QED 0.59
Compound (SMILES): Cn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc2c1=O
InChIKey: CHPRNZLPZFCTIM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor using [3H]PIA in rat brain cortical membrane
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 322.3, ALogP -0.14, HBA 6, HBD 3, PSA 137.91, QED 0.56
Compound (SMILES): O=C(c1ccccc1)C(C/C=C/c1ccccc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)c1ccccc1
InChIKey: YXZIPKWVAWBGPL-JLHYYAGUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determined in fluorescein diphosphate (FDP) assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 532.52, ALogP 7.38, HBA 2, HBD 2, PSA 74.6, QED 0.17
Compound (SMILES): O=C(O)c1nc2c(O)nc3cc(Cl)c(-n4cnnc4)cc3n2n1
InChIKey: QYMZRTSHYZACQA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition by displacing [3H]-Glycine of N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes
Measurement: Ki = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 331.68, ALogP 0.92, HBA 9, HBD 2, PSA 131.32, QED 0.55
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(Cl)cc2Cl)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: SPOYPAQQYPYRKF-TVZXLZGTSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 563.57, ALogP 6.77, HBA 3, HBD 3, PSA 95.5, QED 0.25
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: CYQFCXCEBYINGO-IAGOWNOFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 314.47, ALogP 5.74, HBA 2, HBD 1, PSA 29.46, QED 0.57
Compound (SMILES): O=C(c1ccccc1)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)c1ccccc1
InChIKey: IZDWSIZSMHRZPZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determined in fluorescein diphosphate (FDP) assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 636.47, ALogP 6.75, HBA 3, HBD 4, PSA 132.13, QED 0.08
Compound (SMILES): NC(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1
InChIKey: QYIYFLOTGYLRGG-WUMONGPASA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 367.81, ALogP 0.62, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1
InChIKey: JFPVXVDWJQMJEE-SWWZKJRFSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 424.39, ALogP -0.54, HBA 9, HBD 3, PSA 173.76, QED 0.3
Compound (SMILES): O=C(NCCCn1ccnc1)c1cc2ccccc2o1
InChIKey: HPZOOQXHLMXNNR-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human Nampt using NAM as substrate after 15 mins by fluorometric method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 269.3, ALogP 2.45, HBA 4, HBD 1, PSA 60.06, QED 0.72
Compound (SMILES): O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
InChIKey: KKZJGLLVHKMTCM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 115820.8 nM (pChEMBL 3.940000057220459)
Descriptors: MW 444.49, ALogP -0.14, HBA 10, HBD 8, PSA 163.18, QED 0.14
Compound (SMILES): O=C(NCCCCCCCCn1ccnc1)c1ccc(Cl)s1
InChIKey: IOIXXOZNWDTART-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibition of thromboxane formation at a concentration of 10e -6 M.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 339.89, ALogP 4.37, HBA 4, HBD 1, PSA 46.92, QED 0.65
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccccc2S(N)(=O)=O)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: PLLLIPJQFJENRC-MVERNJQCSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 573.76, ALogP 4.11, HBA 5, HBD 4, PSA 155.66, QED 0.27
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: UIOBFFKNGCFAHB-UWPQIUOOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 629.86, ALogP 5.54, HBA 5, HBD 4, PSA 141.67, QED 0.2
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c3ccccc3C1=O)C2=O.[Br-].[Br-]
InChIKey: WOBSMSMBJULJMH-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Effective concentration required to inhibit dissociation of [3H]NMS from porcine heart ventricles muscarinic acetylcholine receptor M2.
Measurement: EC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 562.76, ALogP 4.38, HBA 4, HBD 0, PSA 74.76, QED 0.18
Compound (SMILES): CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O
InChIKey: YZXBAPSDXZZRGB-CGRWFSSPSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human AKR1C3 expressed in Escherichia coli BL21(DE3) pLysS cells using 9,10-phenanthrenequinone as substrate
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 304.47, ALogP 6.22, HBA 1, HBD 1, PSA 37.3, QED 0.31
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(OC)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: FAJSWDUTNDYTOS-CMTIAEDTSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 524.7, ALogP 5.47, HBA 4, HBD 3, PSA 104.73, QED 0.3
Compound (SMILES): Cc1nn(-c2ccccc2)c(-c2ccccc2)c1C(=O)O
InChIKey: ZHGSMGISRFOLHO-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 278.31, ALogP 3.55, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): O=C(O)c1nc2c(O)nc3cc(Cl)c(Cl)cc3n2n1
InChIKey: GDAQQIJFABGZJS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: The compound was tested for its binding affinity towards Glycine/NMDA receptor in rat cortical membranes using [3H]glycine as radioligand
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 299.07, ALogP 1.99, HBA 6, HBD 2, PSA 100.61, QED 0.71
Compound (SMILES): O=C(O)C1=NN2C(=O)Nc3cc(Cl)c(Cl)cc3C2C1
InChIKey: ZWJLRGZWJBGXGV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition by displacing [3H]-Glycine of N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 300.1, ALogP 2.73, HBA 3, HBD 2, PSA 82, QED 0.84
Compound (SMILES): COC(=O)C1=NN2C(=O)Nc3cc(Cl)c(Cl)cc3C2C1
InChIKey: RBHAKXWQKABHBO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]glycine from N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 314.13, ALogP 2.81, HBA 4, HBD 1, PSA 71, QED 0.81
Compound (SMILES): CCc1c(CCO)nn(-c2ccccc2)c1-c1ccccc1
InChIKey: PFUUNMWVTPKJSF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro ability to inhibit wild type resistant (WT) reverse transcriptase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 292.38, ALogP 3.64, HBA 3, HBD 1, PSA 38.05, QED 0.78
Compound (SMILES): CC#Cc1c(C)nn(-c2ccccc2)c1-c1ccccc1
InChIKey: CQXHWLWLSWAKKO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro ability to inhibit wild type resistant (WT) reverse transcriptase
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 272.35, ALogP 4.22, HBA 2, HBD 0, PSA 17.82, QED 0.64
Compound (SMILES): COC(=O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)OCc1ccccc1
InChIKey: PVVRPRVMELWOLG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determined in fluorescein diphosphate (FDP) assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 648.44, ALogP 4.83, HBA 6, HBD 4, PSA 167.66, QED 0.09
Compound (SMILES): O=C(c1ccccc1)C(Cc1ccc(C(F)(F)P(=O)(O)O)c(-c2ccccc2)c1)c1ccccc1
InChIKey: LDNRKUBAHJFWTN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determined in fluorescein diphosphate (FDP) assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 492.46, ALogP 6.79, HBA 2, HBD 2, PSA 74.6, QED 0.21
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(C(N)=O)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: LGJQFTJRPHIEEF-UODIDJSMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 537.7, ALogP 4.56, HBA 4, HBD 4, PSA 138.59, QED 0.28
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: DZRJZDQAGMZGGA-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Effective concentration required to inhibit dissociation of [3H]NMS from porcine heart ventricles muscarinic acetylcholine receptor M2.
Measurement: EC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 548.73, ALogP 4.07, HBA 4, HBD 0, PSA 74.76, QED 0.19
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2nccnc2C1=O)CCCN1C(=O)c2nccnc2C1=O.[Br-].[Br-]
InChIKey: VCIKSDAZJONJRN-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Effective concentration required to inhibit dissociation of [3H]NMS from porcine heart ventricles muscarinic acetylcholine receptor M2.
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 552.68, ALogP 1.65, HBA 8, HBD 0, PSA 126.32, QED 0.19
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: YSKZFVZUBFPFBS-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Effective concentration required to inhibit dissociation of [3H]NMS from porcine heart ventricles muscarinic acetylcholine receptor M2.
Measurement: EC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 617.62, ALogP 5.38, HBA 4, HBD 0, PSA 74.76, QED 0.15
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: JSCLHBWKOUHBFW-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Effective concentration required to inhibit dissociation of [3H]NMS from porcine heart ventricles muscarinic acetylcholine receptor M2.
Measurement: EC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 676.9, ALogP 5.67, HBA 4, HBD 0, PSA 74.76, QED 0.12
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2n(CCC)c1=O
InChIKey: IWALGNIFYOBRKC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from membranes of CHO cells stably transfected with the rat adenosine A3 receptor cDNA
Measurement: Ki = 90100 nM (pChEMBL 4.039999961853027)
Descriptors: MW 392.44, ALogP 1.62, HBA 7, HBD 2, PSA 127.05, QED 0.61
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccccc3)nc2c1=O
InChIKey: UGAWDWCYTZJBPQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-CCPA from adenosine A1 receptor of rat brain cortical membrane preparations
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 284.32, ALogP 1.88, HBA 4, HBD 2, PSA 83.54, QED 0.77
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccccc3)nc2c1=O
InChIKey: LNATVXLECNOWHK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor using [3H]-NECA in rat brain striatal membranes
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 270.29, ALogP 1.49, HBA 4, HBD 2, PSA 83.54, QED 0.76
Compound (SMILES): Cn1c(=O)[nH]c2[nH]c(-c3ccccc3)nc2c1=O
InChIKey: UOOOWRVLSKCKGJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]- N6- (phenylisopropyl) adenosine binding to A1 adenosine receptor in rat cerebral cortical membranes
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 242.24, ALogP 0.62, HBA 4, HBD 2, PSA 83.54, QED 0.66
Compound (SMILES): COC(=O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)O
InChIKey: LZXTZCBHFMWPFD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determined in fluorescein diphosphate (FDP) assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 558.31, ALogP 3.17, HBA 5, HBD 5, PSA 178.66, QED 0.13
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(OCc2ccccc2)OCc2ccccc2)cc1
InChIKey: VQTWLHOUTPXSJE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determined in fluorescein diphosphate (FDP) assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 668.51, ALogP 7.06, HBA 4, HBD 4, PSA 133.52, QED 0.06
Compound (SMILES): CC(C)(C)c1ccc2c(c1)C(=O)N(CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c3ccc(C(C)(C)C)cc3C1=O)C2=O.[Br-].[Br-]
InChIKey: NAHBEEIIDSZQJZ-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Effective concentration required to inhibit dissociation of [3H]NMS from porcine heart ventricles muscarinic acetylcholine receptor M2.
Measurement: EC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 660.94, ALogP 6.67, HBA 4, HBD 0, PSA 74.76, QED 0.12
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c3ccc(C)cc3C1=O)C2=O.[Br-].[Br-]
InChIKey: JDKHHBPNUMYHFM-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Effective concentration required to inhibit dissociation of [3H]NMS from porcine heart ventricles muscarinic acetylcholine receptor M2.
Measurement: EC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 576.78, ALogP 4.69, HBA 4, HBD 0, PSA 74.76, QED 0.18
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)CCCN1C(=O)c2ccc(C(F)(F)F)cc2C1=O.[Br-].[Br-]
InChIKey: DYKQWXFMHIEISU-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Effective concentration required to inhibit dissociation of [3H]NMS from porcine heart ventricles muscarinic acetylcholine receptor M2.
Measurement: EC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 684.72, ALogP 6.11, HBA 4, HBD 0, PSA 74.76, QED 0.1
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cc(F)c(F)cc2C1=O)CCCN1C(=O)c2cc(F)c(F)cc2C1=O.[Br-].[Br-]
InChIKey: RCQOWYNBCSEOFG-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Effective concentration required to inhibit dissociation of [3H]NMS from porcine heart ventricles muscarinic acetylcholine receptor M2.
Measurement: EC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 620.69, ALogP 4.63, HBA 4, HBD 0, PSA 74.76, QED 0.13
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2n(C)c1=O
InChIKey: LXJSJIXZOAMHTG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor using [3H]PIA in rat brain cortical membrane
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.33, ALogP -0.13, HBA 7, HBD 2, PSA 127.05, QED 0.63
Compound (SMILES): O=C(NCCCCCCn1ccnc1)c1ccc(Cl)s1
InChIKey: VCJHUDQRUNCWKB-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibition of thromboxane formation at a concentration of 10e -6 M.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 311.84, ALogP 3.59, HBA 4, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): CC(CCNC(=O)c1ccc(Cl)s1)n1ccnc1
InChIKey: SNLDUIZZNSOKDG-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibition of thromboxane formation at a concentration of 10e -6 M.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 283.78, ALogP 2.98, HBA 4, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc3ccccc3c2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: WAQUJVIPPSYKJX-DYIKCSJPSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 544.74, ALogP 6.61, HBA 3, HBD 3, PSA 95.5, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(-c2ccc(F)cc2)cc1)C[C@H](CCCCN1Cc2ccccc2C1=O)C(=O)O)C(=O)Nc1ccccc1
InChIKey: WSHMSPGZDPZGRV-GZYXPWJKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 705.87, ALogP 8.13, HBA 4, HBD 3, PSA 115.81, QED 0.09
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O.[Br-].[Br-]
InChIKey: PTVCYHXWKZIOKB-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Effective concentration required to inhibit dissociation of [3H]NMS from porcine heart ventricles muscarinic acetylcholine receptor M2.
Measurement: EC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 648.85, ALogP 6.38, HBA 4, HBD 0, PSA 74.76, QED 0.09
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)CCCN1C(=O)c2cc(Cl)c(Cl)cc2C1=O.[Br-].[Br-]
InChIKey: WVTPQJBEJCZPLB-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Effective concentration required to inhibit dissociation of [3H]NMS from porcine heart ventricles muscarinic acetylcholine receptor M2.
Measurement: EC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 686.51, ALogP 6.69, HBA 4, HBD 0, PSA 74.76, QED 0.12
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cc3ccccc3cc2C1=O)CCCN1C(=O)c2cc3ccccc3cc2C1=O.[Br-].[Br-]
InChIKey: YNUKMGDEWHYQPE-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Effective concentration required to inhibit dissociation of [3H]NMS from porcine heart ventricles muscarinic acetylcholine receptor M2.
Measurement: EC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 648.85, ALogP 6.38, HBA 4, HBD 0, PSA 74.76, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(-c2ccccc2)cc1)C[C@H](C)C(=O)O)C(=O)Nc1ccccc1
InChIKey: BLSXPNUDVKINQR-LCRMXPIESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 514.67, ALogP 6.18, HBA 3, HBD 3, PSA 95.5, QED 0.25
Compound (SMILES): N=C(N)NCCC[C@H](NCc1c[nH]c2ccccc12)C(N)=O
InChIKey: FFEMNDCABCQPCS-ZDUSSCGKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 302.38, ALogP 0.37, HBA 3, HBD 6, PSA 132.81, QED 0.24
Compound (SMILES): N=C(N)NCCC[C@H](NCc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FELYKPDHPVGTIA-DQEYMECFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 1 receptor
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 499.62, ALogP 2.26, HBA 4, HBD 7, PSA 161.91, QED 0.09
Compound (SMILES): O=C(NCCCCCn1ccnc1)c1ccc(Cl)s1
InChIKey: OTIRFTAMJDIMDF-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibition of thromboxane formation at a concentration of 10e -6 M.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 297.81, ALogP 3.2, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccccc2F)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: YPULLLFYLVWNFW-MVERNJQCSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 512.67, ALogP 5.6, HBA 3, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): Cn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)Oc4ccc([N+](=O)[O-])cc4)cc3)nc2c1=O
InChIKey: WRKCXHQWGGFYMC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-CCPA from adenosine A1 receptor of rat brain cortical membrane preparations
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 443.4, ALogP 1.29, HBA 9, HBD 2, PSA 170.05, QED 0.26
Compound (SMILES): N=C(N)NCCC[C@@H](NCc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FELYKPDHPVGTIA-RPBOFIJWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 1 receptor
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 499.62, ALogP 2.26, HBA 4, HBD 7, PSA 161.91, QED 0.09
Compound (SMILES): NCCc1ccc(O)c(O)c1
InChIKey: VYFYYTLLBUKUHU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human SP/Myc epitope-tagged dopamine D4 receptor expressed in HEK293T cells assessed as RLuc8-fused Galphai1 activation after 2 mins by BRET assay
Measurement: EC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 153.18, ALogP 0.6, HBA 3, HBD 3, PSA 66.48, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)NCCCn2ccnc2)s1
InChIKey: ZMMSSWBMCUIDFQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human Nampt using NAM as substrate after 15 mins by fluorometric method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 249.34, ALogP 2.07, HBA 4, HBD 1, PSA 46.92, QED 0.82
Compound (SMILES): O=C(NCCCn1ccnc1)c1ccc(Cl)s1
InChIKey: KWTXFPQXVFJISE-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibition of thromboxane formation at a concentration of 10e -6 M.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 269.76, ALogP 2.42, HBA 4, HBD 1, PSA 46.92, QED 0.85
Compound (SMILES): O=C(NCCCCCn1ccnc1)c1ccc(Cl)nc1
InChIKey: NWMYFKPXLDLAAW-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibition of thromboxane formation at a concentration of 10e -6 M.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 292.77, ALogP 2.53, HBA 4, HBD 1, PSA 59.81, QED 0.63
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)Oc4ccc([N+](=O)[O-])cc4)cc3)nc2c1=O
InChIKey: YERSTMYMPKDGOL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-CCPA from adenosine A1 receptor of rat brain cortical membrane preparations
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 485.48, ALogP 2.56, HBA 9, HBD 2, PSA 170.05, QED 0.22
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(S(=O)(=O)Oc4ccc([N+](=O)[O-])cc4)cc3)[nH]c2n(C)c1=O
InChIKey: MKGRFUWDEOQGIW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-CCPA from adenosine A1 receptor of rat brain cortical membrane preparations
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 457.42, ALogP 1.3, HBA 10, HBD 1, PSA 159.19, QED 0.27