lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(Br)cc2)cc1
InChIKey: VRYKMXSZGUZHOF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 424.22, ALogP 5.28, HBA 3, HBD 1, PSA 46.92, QED 0.62
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2ccc(C(C)C)cc2)c1Br
InChIKey: BFXDKRQKGCLOJU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 484.4, ALogP 4.98, HBA 6, HBD 2, PSA 101.3, QED 0.51
Compound (SMILES): CCc1ccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIKey: KVRTURHINFWHJV-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 470.37, ALogP 4.42, HBA 6, HBD 2, PSA 101.3, QED 0.56
Compound (SMILES): CCOc1ccccc1C(=O)N[C@]1(OC)C(=O)N2C(C(=O)OCc3ccc(C(=O)O)cc3)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: VUEVZBHUKRORBJ-IAPPQJPRSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory concentration was measured against alpha-chymotrypsin
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 624.63, ALogP 1.37, HBA 13, HBD 2, PSA 184.3, QED 0.13
Compound (SMILES): Cc1ccc(N2C(=O)N(c3ccc(C)cc3)C2=O)cc1
InChIKey: AZZFGWWOGRBVOV-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Compound was evaluated for its inhibitory activity against bovine pancreatic alpha-chymotrypsin
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 266.3, ALogP 3.87, HBA 2, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2ccc(C(C)(C)C)cc2)c1Br
InChIKey: JZKUOZZZEAJPGF-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 498.42, ALogP 5.16, HBA 6, HBD 2, PSA 101.3, QED 0.51
Compound (SMILES): O=CN/C=C/c1ccc(O)c(O)c1
InChIKey: DBIMWULYZNNEPY-ONEGZZNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 179.18, ALogP 0.81, HBA 3, HBD 3, PSA 69.56, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(C)nn2-c2ccc(Br)cc2)cc1
InChIKey: DFGMJFWWHKQIQC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 370.25, ALogP 4.57, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIKey: GQNVKBUSESBTBX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 472.34, ALogP 3.87, HBA 7, HBD 2, PSA 110.53, QED 0.56
Compound (SMILES): Cc1c(Cn2ccnc2)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2n1CCC(=O)O
InChIKey: QPRIPFDEBNVCAH-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human platelet microsomal TXA2 synthase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 456.5, ALogP 3.61, HBA 6, HBD 2, PSA 106.22, QED 0.42
Compound (SMILES): CC(=O)/C=C/c1cccc(C(N)=O)c1
InChIKey: GRZPDEHKAOPZCQ-AATRIKPKSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity using H1HeLa cells (ATCC) infected with HRV-14
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 189.21, ALogP 1.39, HBA 2, HBD 1, PSA 60.16, QED 0.73
Compound (SMILES): CCCCC1=NC(C)(C2CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: VUZVDXABWUOABD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: In vitro binding affinity at Angiotensin II receptor, type 1 from rat liver membrane by [125I]- A II displacement.
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 470.62, ALogP 5.8, HBA 5, HBD 1, PSA 87.13, QED 0.45
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2o1
InChIKey: NYQWECLBSROSIH-YHBQERECSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human src kinase.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 580.69, ALogP 4.81, HBA 10, HBD 2, PSA 127.57, QED 0.29
Compound (SMILES): COc1cccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)c1.O=C(O)C(F)(F)F
InChIKey: BTAFWGRLTJPHAZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 63100 nM (pChEMBL 4.199999809265137)
Descriptors: MW 472.34, ALogP 3.87, HBA 7, HBD 2, PSA 110.53, QED 0.56
Compound (SMILES): CC#CCNCc1cc2cc(OCc3ccccc3)ccc2[nH]1
InChIKey: BZIBZWXDZYVFCM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against Monoamine oxidase A
Measurement: Ki = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 304.39, ALogP 3.86, HBA 2, HBD 2, PSA 37.05, QED 0.54
Compound (SMILES): C#CCNCc1cc2cc(OCc3ccccc3)ccc2[nH]1
InChIKey: YFPNAYXYKXAKJC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat liver mitochondrial MAO-B using [14C]-PEA as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 290.37, ALogP 3.47, HBA 2, HBD 2, PSA 37.05, QED 0.54
Compound (SMILES): CC#CCN(C)Cc1cc2cc(OC)ccc2n1C
InChIKey: KKLZNQRBJZRIGV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against Monoamine oxidase A
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 256.35, ALogP 2.64, HBA 3, HBD 0, PSA 17.4, QED 0.78
Compound (SMILES): Cc1ccc(CC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIKey: QMGUTDDCUVERFO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 469.38, ALogP 4.65, HBA 6, HBD 1, PSA 89.27, QED 0.53
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCC1
InChIKey: FMETVQKSDIOGPX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (VEGFR2) at a concentration of 5 uM ATP.
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 370.46, ALogP 5.59, HBA 5, HBD 1, PSA 65.96, QED 0.51
Compound (SMILES): Cc1ccc(CC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIKey: RWXQRDXNKDBDOX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 455.36, ALogP 4.34, HBA 6, HBD 1, PSA 89.27, QED 0.56
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)N(C)c2ccccc2)c1Br.O=C(O)C(F)(F)F
InChIKey: TYQBMXZNWXSBDI-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.34, ALogP 3.88, HBA 6, HBD 1, PSA 92.51, QED 0.63
Compound (SMILES): COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
InChIKey: HYFHYPWGAURHIV-JFIAXGOJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 545.63, ALogP 2.58, HBA 10, HBD 2, PSA 123.99, QED 0.45
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(N)cc2)cc1
InChIKey: LSRVZDWLTQYIEE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 333.31, ALogP 4.15, HBA 4, HBD 1, PSA 53.07, QED 0.73
Compound (SMILES): Nc1n[nH]c(-c2ccccn2)n1
InChIKey: VPTQEOQBSABCKV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor alpha-thrombin using Boc-Val-Pro-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 161.17, ALogP 0.45, HBA 4, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): CCOC(C)=O.COc1ccc(CC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)cc1
InChIKey: OROYIKRQIWHFJK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 426.9, ALogP 3.93, HBA 7, HBD 1, PSA 98.5, QED 0.57
Compound (SMILES): CC#N.Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Cc2cc3c(cc2C#N)OCO3)c1Cl
InChIKey: PWZSWMFGIGWLBB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 506.95
Compound (SMILES): Cc1cc(C)cc(CC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c1
InChIKey: CPFCIOFJGQIPIZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 424.93, ALogP 4.54, HBA 6, HBD 1, PSA 89.27, QED 0.59
Compound (SMILES): CC#CCN(C)Cc1cc2ccccc2n1C
InChIKey: NHVTXNLTRJTTQP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against Monoamine oxidase A
Measurement: Ki = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 226.32, ALogP 2.63, HBA 2, HBD 0, PSA 8.17, QED 0.73
Compound (SMILES): C#CCN(C)Cc1cc2ccccc2n1C
InChIKey: BQBCLXYVZWZAKK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against Monoamine oxidase A
Measurement: Ki = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 212.3, ALogP 2.24, HBA 2, HBD 0, PSA 8.17, QED 0.71
Compound (SMILES): O=CN/C=C/c1cc(O)ccc1O
InChIKey: SIHZWGODIRRSRA-ONEGZZNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated EGFR tyrosine kinase activity using plasma membrane vesicles shed from cultured human A431 carcinoma cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 179.18, ALogP 0.81, HBA 3, HBD 3, PSA 69.56, QED 0.47
Compound (SMILES): N#C/C(=C\c1cc(O)ccc1O)C(N)=O
InChIKey: AEEPXYZNJPKDOX-XVNBXDOJSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 lck tyrosine kinase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 204.19, ALogP 0.49, HBA 4, HBD 3, PSA 107.34, QED 0.37
Compound (SMILES): CC(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)Cc1ccccc1
InChIKey: LQCZMCRHJAOKLB-GVAUOCQISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was measured for the inhibition of alpha-human thrombin by clotting test
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 540.71, ALogP 1.8, HBA 5, HBD 4, PSA 159.98, QED 0.17
Compound (SMILES): NC(=O)c1cccc(/C=C/C(=O)c2ccccc2)c1
InChIKey: WNDRMLYXTMVMKH-MDZDMXLPSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity using H1HeLa cells (ATCC) infected with HRV-14
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 251.29, ALogP 2.68, HBA 2, HBD 1, PSA 60.16, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N[C@@](C)(Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCCCCCCO
InChIKey: ZYOSMLUSASXSFL-ZUKKLESISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity for NK1 receptor binding sites in human lymphoma IM9 cells by using [125I]-Bolton-Hunter substance P as radioligand
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 553.74, ALogP 4.69, HBA 5, HBD 4, PSA 116.76, QED 0.23
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)C(C#N)c2ccc3c(c2)OCO3)c1Cl.O=C(O)C(F)(F)F
InChIKey: QVLKENSGYVUHTO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 465.9, ALogP 3.72, HBA 9, HBD 1, PSA 131.52, QED 0.54
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
InChIKey: YBHILYKTIRIUTE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 336.37, ALogP 3.1, HBA 4, HBD 0, PSA 40.8, QED 0.67
Compound (SMILES): COc1cc(C(=O)N2CCO[C@@](CCN3CCC4(CC3)c3ccccc3C[C@H]4O)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: OXPHGFUXQGFKRJ-CYEXUTLASA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30098
Assay: The compound was evaluated in vitro for its ability to displace [3H]SP from Tachykinin receptor 3 of male guinea pig lung membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 655.62, ALogP 5.73, HBA 7, HBD 1, PSA 80.7, QED 0.33
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: MDLAAYDRRZXJIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from 5-HT2A receptor (unknown origin) by radioligand binding assay
Measurement: Ki = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 523.97, ALogP 7.53, HBA 2, HBD 1, PSA 23.47, QED 0.32
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)c1cccc(Oc2ccccc2)c1
InChIKey: XEKOCLUFIOKTLU-HXDDMXKHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity was determined against prostanoid EP4 receptor
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 437.54, ALogP 5.09, HBA 4, HBD 2, PSA 87.07, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)C3CCCCN3C2=O)CC1
InChIKey: COHPQAOBLGNNRV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinities against Alpha-1 adrenergic receptor (alpha1 adrenoceptor) using [3H]prazosin as radioligand in rat cerebral cortex membrane
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 386.5, ALogP 2.02, HBA 5, HBD 0, PSA 56.33, QED 0.7
Compound (SMILES): N=C(N)CCCC[C@H]1C(=O)N(CCCCCc2ccccc2)[C@H]2Cc3ccccc3[C@H]12
InChIKey: QKUOYYOPSMNOBQ-RMTZWNOUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of activated Coagulation factor X
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.6, ALogP 5.06, HBA 2, HBD 2, PSA 70.18, QED 0.3
Compound (SMILES): N=C(N)c1cccc(OCCNC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: GBESWEXYGNVXSU-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Tested in vitro for the inhibitory activity against activated protein C (APC)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 438.51, ALogP 2.09, HBA 5, HBD 4, PSA 148.36, QED 0.24
Compound (SMILES): CCC(CC)Nc1cc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12
InChIKey: QBBJSFUFEUXTNU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human CRF1 receptor expressed in CHO cells
Measurement: Kd = 0.279 nM (pChEMBL 9.550000190734863)
Descriptors: MW 352.48, ALogP 4.93, HBA 5, HBD 1, PSA 51.45, QED 0.68
Compound (SMILES): CCOP(=O)(OCC)N1C(=O)[C@H](CCCCC(=N)N)[C@H]2c3ccc(-c4cccc(C(=O)N(CC)CC)c4)cc3C[C@@H]21
InChIKey: GNOYEZXDZMTHAR-IUAQSZDVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of activated Coagulation factor X
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 582.68, ALogP 5.98, HBA 6, HBD 2, PSA 126.02, QED 0.12
Compound (SMILES): O=c1c2ccccc2sn1-c1ccccc1
InChIKey: KDMQSUUXKLZVNU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 227.29, ALogP 3.05, HBA 3, HBD 0, PSA 22, QED 0.63
Compound (SMILES): CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCCCC(=N)N)C(=O)N(CCCCCc4ccccc4)[C@H]2C3)c1
InChIKey: KKVROIJUGNLEGV-YFKWQYMLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of activated Coagulation factor X
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 592.83, ALogP 7.21, HBA 3, HBD 2, PSA 90.49, QED 0.11
Compound (SMILES): CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCCCC(=N)N)C(=O)N(C(=O)OC)[C@H]2C3)c1
InChIKey: UJKVEAALZSDOIJ-CWDLOFLHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of activated Coagulation factor X
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 504.63, ALogP 4.57, HBA 5, HBD 2, PSA 116.79, QED 0.29
Compound (SMILES): CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCCCC(=N)N)C(=O)N(C(=O)OCCCc4ccccc4)[C@H]2C3)c1
InChIKey: SXBVIWSLSYULRK-LLISZCHOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of activated Coagulation factor X
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 608.78, ALogP 6.57, HBA 5, HBD 2, PSA 116.79, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(OP(=O)(O)O)cc1)C(=O)O
InChIKey: OFTGJYFRYFOIEG-ZMKOKQNLSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for wild type Src SH2 domain using BIAcore binding assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 632.56, ALogP -0.66, HBA 9, HBD 9, PSA 291.98, QED 0.09
Compound (SMILES): CCNC(=O)N1C(=O)[C@H](CCCCC(=N)N)[C@H]2c3ccc(-c4cccc(C(=O)N(CC)CC)c4)cc3C[C@@H]21
InChIKey: JVDFVNJPTQHXBV-CMTIAEDTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of activated Coagulation factor X
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 517.67, ALogP 4.53, HBA 4, HBD 3, PSA 119.59, QED 0.24
Compound (SMILES): CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCCCC(=N)N)C(=O)N(S(=O)(=O)c4ccccc4)[C@H]2C3)c1
InChIKey: UWMOBFHBRYCOPF-QKMMQOFESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of activated Coagulation factor X
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 586.76, ALogP 5.19, HBA 5, HBD 2, PSA 124.63, QED 0.18
Compound (SMILES): Cc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: UOJMJBUYXYEPFX-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine from His-tagged human recombinant TRalpha1 by scintillation proximity assay
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 343.38, ALogP 3.95, HBA 4, HBD 3, PSA 95.86, QED 0.73
Compound (SMILES): Oc1cc2c(cc1O)C(Cc1ccccc1)NCC2
InChIKey: GGGSEBXTKMTNBW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: The compound has been evaluated for its binding affinity towards Dopamine transporter by displacing the radioligand [3H]GBR-12935 (1.0 nM) in rat striatal synaptosomes.
Measurement: Ki = 57550 nM (pChEMBL 4.239999771118164)
Descriptors: MW 255.32, ALogP 2.53, HBA 3, HBD 3, PSA 52.49, QED 0.72
Compound (SMILES): CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCCCC(=N)N)C(=O)N(COC(C)=O)[C@H]2C3)c1
InChIKey: GKIHXHVLEWLVGT-XDIPAPSNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of activated Coagulation factor X
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 518.66, ALogP 4.32, HBA 5, HBD 2, PSA 116.79, QED 0.2
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey: LNPDTQAFDNKSHK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX (hCA IX) by using CO2 hydrase assay method
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 314.37, ALogP 2.96, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](Cc1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: RZCGFKOLPIVLDE-FQLXRVMXSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against human trypsin
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 505.62, ALogP 5.01, HBA 4, HBD 3, PSA 105.27, QED 0.16
Compound (SMILES): O=C(CC1CCN(CC2CC2)CC1)c1ccc(F)cc1
InChIKey: KWRMWQDKOGFMKP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against Dopamine receptor D2 in bovine striatal homogenate using 200 pM [3H]- spiperone and 250 nM unlabeled ketanserin
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 275.37, ALogP 3.52, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)C[C@H]2[C@H]3[C@@H](CCCCC(=N)N)C(=O)N2C(=O)OC)c1
InChIKey: ZVZKYABQRFIIAV-RMTZWNOUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of activated Coagulation factor X
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 504.63, ALogP 4.57, HBA 5, HBD 2, PSA 116.79, QED 0.29
Compound (SMILES): CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)C[C@H]2[C@H]3[C@@H](CCCCC(=N)N)C(=O)N2CCCCCc2ccccc2)c1
InChIKey: ZIDHHXAACGJDRP-SHXLRKJTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of activated Coagulation factor X
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 592.83, ALogP 7.21, HBA 3, HBD 2, PSA 90.49, QED 0.11
Compound (SMILES): CNc1nc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)ccc1C
InChIKey: QILKJZOYDVAGPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin) assessed as inhibition constant by scintillation spectroscopic analysis
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 422.91, ALogP 3.96, HBA 4, HBD 2, PSA 57.26, QED 0.74
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCc2cccc(N3CCC3)n2)CC1
InChIKey: SEEAACXFQOFBJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 451.37, ALogP 4.33, HBA 4, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): N#Cc1ccc(OCC2CCN(CCCF)CC2)cc1
InChIKey: KSMXCGCEJWKWOX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity for Dopamine receptor D2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 276.35, ALogP 3.01, HBA 3, HBD 0, PSA 36.26, QED 0.8
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-n2ccnc2)cc1
InChIKey: UFFFPMTWLAZBPB-FOIQADDNSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory potency against Trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 419.49, ALogP 2.31, HBA 6, HBD 3, PSA 123.09, QED 0.29
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2ccc[n+]([O-])c2)cc1
InChIKey: RKQMFZWVILJGHL-OPAMFIHVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory potency against Trypsin
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 446.51, ALogP 2.42, HBA 5, HBD 3, PSA 132.21, QED 0.16
Compound (SMILES): NCC1c2ccccc2CCc2ccccc21
InChIKey: YJCNPACNIAQKNY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Kinase Assay: Approximately 5-20 μg of purified GST-RET proteins were incubated with 1 mM ATP in 20 μL kinase buffer (10 mM Tris-HCl, 5 mM MgCl2, pH 7.4), at 30° C. for 30 minutes. The kinase reactions were terminated by boiling the samples in SDS-PAGE sample buffer. Samples were resolved on 10% acrylamide gels by SDS-PAGE followed by Western blotting. Phosphorylation was detected using a pan-phosphotyrosine pY99 antibody (available from Santa Cruz Biotechnology) or RET phospho-specific antibody (pY905, available from Cell Signaling, Beverly, Mass., USA).
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 223.32, ALogP 2.88, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): N=C(N)c1cccc(Oc2ccccc2NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: DUVLBBOBLCROSD-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for the inhibitory activity against trypsin
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 486.55, ALogP 4.33, HBA 5, HBD 4, PSA 148.36, QED 0.23
Compound (SMILES): O=c1[nH]sc2ccccc12
InChIKey: DMSMPAJRVJJAGA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 151.19, ALogP 1.59, HBA 2, HBD 1, PSA 32.86, QED 0.61
Compound (SMILES): c1ccc2c(c1)ccc1ccccc12
InChIKey: YNPNZTXNASCQKK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 178.23, ALogP 3.99, HBA 0, HBD 0, PSA 0, QED 0.46
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1
InChIKey: PFGVNLZDWRZPJW-OPAMFIHVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition.
Measurement: IC50 = 0.734 nM (pChEMBL 9.130000114440918)
Descriptors: MW 446.51, ALogP 2.42, HBA 5, HBD 3, PSA 132.21, QED 0.16
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cc[n+](C)cc2)cc1
InChIKey: GJEPQTOOGGNJLG-UZUQRXQVSA-O
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory potency against Trypsin
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 445.54, ALogP 2.61, HBA 4, HBD 3, PSA 109.15, QED 0.21
Compound (SMILES): N/C(=N\CCC[C@H](N)CNCc1ccccc1N)N[N+](=O)[O-]
InChIKey: QUKNJUOIFWDXRP-NSHDSACASA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: Ki = 86100 nM (pChEMBL 4.070000171661377)
Descriptors: MW 309.37, ALogP -0.44, HBA 6, HBD 5, PSA 157.62, QED 0.1
Compound (SMILES): C=CCC1=C[C@@]2(OC)C(=CC1=O)O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C
InChIKey: VDYACOATPFOZIO-UBWHGVKJSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitor concentration required to block 50% of the specific [3H]PAF binding to rabbit platelet membranes.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 356.42, ALogP 3.77, HBA 5, HBD 0, PSA 53.99, QED 0.73
Compound (SMILES): N#Cc1ccc(OCC2CCN(CC3CC3)CC2)cc1
InChIKey: IOFBNVAOCHKHPO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.38, ALogP 3.06, HBA 3, HBD 0, PSA 36.26, QED 0.82
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2ncc[nH]2)cc1
InChIKey: DUWBZGDVHHHCQM-AUUYWEPGSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory potency against Trypsin
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 419.49, ALogP 2.51, HBA 5, HBD 4, PSA 133.95, QED 0.25
Compound (SMILES): COCC(COC)n1nnc2c(Nc3c(C)cc(C)cc3Cl)nc(C)cc21.CS(=O)(=O)O
InChIKey: PGYYZEKTXZRSPI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of corticotropin releasing factor receptor mediated increase in cAMP level using rat cortical homogenates in vitro.
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 389.89, ALogP 3.98, HBA 7, HBD 1, PSA 74.09, QED 0.66
Compound (SMILES): C/N=C(\S)NCCCCCc1c[nH]cn1
InChIKey: BHXVXFKQYAHZKJ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [125 I]iodoaminopotentidine bound to membranes of CHO cells expressing human H2 receptors
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 226.35, ALogP 1.63, HBA 2, HBD 3, PSA 53.07, QED 0.3
Compound (SMILES): c1ccc(CCCCc2c[nH]cn2)cc1
InChIKey: BQTXNCXSCSNHGA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of [125I]iodoproxyfan binding to human histamine H3 receptor of CHO-K1 cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 200.28, ALogP 2.98, HBA 1, HBD 1, PSA 28.68, QED 0.74
Compound (SMILES): NCC1c2ccccc2Cc2ccccc21
InChIKey: GEICAQNIOJFRQN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: Binding affinity to Dopamine receptor D2 using [3H]spiperone as radioligand in stably transfected NIH3T3 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 209.29, ALogP 2.68, HBA 1, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): Cc1ccccc1C
InChIKey: CTQNGGLPUBDAKN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 106.17, ALogP 2.3, HBA 0, HBD 0, PSA 0, QED 0.48
Compound (SMILES): COCC(COC)Nc1nc(C)nc2c(-c3ccc(Cl)cc3Cl)c(C)nn12
InChIKey: MDWRPTOUDPFXKK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Compound was tested for the binding affinity to human corticotropin releasing factor receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 410.31, ALogP 3.79, HBA 7, HBD 1, PSA 73.57, QED 0.64
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1Cl
InChIKey: KNADXBVKFAUMCR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 434.2, ALogP 6.77, HBA 4, HBD 1, PSA 41.05, QED 0.52
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: LNROMWNRSHQHCU-QJCLFNHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Opioid receptor binding affinity in rat brain membrane preparations by the displacement of [3H]- DPDPE (Opioid receptor delta 1-selective radioligand)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 946.21, ALogP 0.05, HBA 13, HBD 11, PSA 327.26, QED 0.04
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](/C=C/c1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: CIJBLVOZDMZNJK-YDSCLTKRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against human trypsin
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 517.63, ALogP 5.48, HBA 4, HBD 3, PSA 105.27, QED 0.15
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](CC1CCCCC1)NC(=O)c1ccc(-c2cccc(CN)c2)cc1
InChIKey: HKJZTQIOEKZFJH-LOYHVIPDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against human trypsin
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 540.71, ALogP 5.2, HBA 5, HBD 4, PSA 131.29, QED 0.15
Compound (SMILES): COc1cc(C(=O)N2CCO[C@](CCN3CCC4(CC3)c3ccccc3C[C@H]4O)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: OXPHGFUXQGFKRJ-NQVJXQQZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30098
Assay: The compound was evaluated in vitro for its ability to displace [3H]SP from Tachykinin receptor 3 of male guinea pig lung membrane
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 655.62, ALogP 5.73, HBA 7, HBD 1, PSA 80.7, QED 0.33
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: KHKDEFVNVUMQQM-UZUQRXQVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against human trypsin
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 429.52, ALogP 3.79, HBA 4, HBD 3, PSA 105.27, QED 0.29
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@H](NC(=O)c1ccc(-c2cccc(CN)c2)cc1)C(C)C
InChIKey: ZYSXZDUQQWKJAK-CLJLJLNGSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against human trypsin
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 486.62, ALogP 3.88, HBA 5, HBD 4, PSA 131.29, QED 0.2
Compound (SMILES): COC(=O)[C@@H](CNC(=O)c1ccc(-c2ccccc2)cc1)Cc1cccc(C(=N)N)c1
InChIKey: KSIJTKXNOBKZFG-JOCHJYFZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against human trypsin
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 415.49, ALogP 3.4, HBA 4, HBD 3, PSA 105.27, QED 0.3
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSSCCN(CC(N)=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: WQZMRUPHVRUADR-KDJJRLJOSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity of human Somatostatin receptor type 3 (hsst3) by the displacement of [125I]- Tyr11 somatostatin-14 in CHO-K1 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1116.38
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](CCc1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: JFZUBUPLMKFLQR-LOYHVIPDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human Coagulation factor IIa
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 519.65, ALogP 5.4, HBA 4, HBD 3, PSA 105.27, QED 0.14
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](CC(C)C)NC(=O)c1ccc(-c2cccc(CN)c2)cc1
InChIKey: RFHXKRXZCSWUOX-KAYWLYCHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against human trypsin
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 500.64, ALogP 4.27, HBA 5, HBD 4, PSA 131.29, QED 0.18
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCNC(=O)CCCN(CC(N)=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: ABFNTRQPWNXUHA-UBKPHHHOSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity of human Somatostatin receptor type 3 (hsst3) by the displacement of [125I]- Tyr11 somatostatin-14 in CHO-K1 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1123.33
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNCCSSCCN(CC(N)=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: GWRBKPRAYCIQIZ-IDYIDUIGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity of human Somatostatin receptor type 3 (hsst3) by the displacement of [125I]- Tyr11 somatostatin-14 in CHO-K1 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1145.42
Compound (SMILES): CCCCc1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: JMSHBDSUSOGKTP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha ligand binding domain
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 513.7, ALogP 7.71, HBA 5, HBD 1, PSA 49.77, QED 0.22
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cccc(CN)c2)cc1
InChIKey: XFKVLKLCLYJKNF-MZNJEOGPSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against human trypsin
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 458.56, ALogP 3.25, HBA 5, HBD 4, PSA 131.29, QED 0.22
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(-c2cccc(CN)c2)cc1)[C@@H](Cc1cccc(C(=N)N)c1)C(=O)OC
InChIKey: HRFYZCXIKRLPMS-JWQCQUIFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against human trypsin
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 472.59, ALogP 3.64, HBA 5, HBD 4, PSA 131.29, QED 0.2
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSSCCN(CC(N)=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: CAVUPJAIIXVCRJ-HXWGMKPQSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity of human Somatostatin receptor type 3 (hsst3) by the displacement of [125I]- Tyr11 somatostatin-14 in CHO-K1 cells
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 1102.35
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCc2cccc(-c3cnco3)n2)CC1
InChIKey: IWSQYCLFGIYRMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 463.34, ALogP 4.78, HBA 5, HBD 1, PSA 71.26, QED 0.57
Compound (SMILES): CC[C@@H](CO)NCCN[C@@H](CC)CO
InChIKey: AEUTYOVWOVBAKS-UWVGGRQHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 204.31, ALogP -0.29, HBA 4, HBD 4, PSA 64.52, QED 0.39
Compound (SMILES): CC(C)(C)O/N=C1\CN2CC[C@@H](c3ccc(Cl)cc3)C1C2
InChIKey: GIEYLMAGASWTCQ-VYHVLRCFSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE binding to norepinephrine transporter of rat brain synaptosomes
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 306.84, ALogP 3.93, HBA 3, HBD 0, PSA 24.83, QED 0.77
Compound (SMILES): CO/N=C1\CN2CC[C@@H](c3ccc(Cl)cc3)C1C2
InChIKey: UXYPLFVCIANMBF-YYLCCNLOSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE binding to norepinephrine transporter of rat brain synaptosomes
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 264.76, ALogP 2.76, HBA 3, HBD 0, PSA 24.83, QED 0.77
Compound (SMILES): CN(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: JFMVGTHZMQOEEU-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 16430 nM (pChEMBL 4.78000020980835)
Descriptors: MW 282.34, ALogP 2.39, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): COc1c2ccoc2cc2oc(C)cc(=O)c12
InChIKey: NZVQLVGOZRELTG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 230.22, ALogP 2.86, HBA 4, HBD 0, PSA 52.58, QED 0.64
Compound (SMILES): Cc1nc(C)c(-c2ccnc(N)n2)s1
InChIKey: CTFDMGIBHFQWKB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against human CDK4 (Cyclin dependent kinase 4)
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 206.27, ALogP 1.8, HBA 5, HBD 1, PSA 64.69, QED 0.77
Compound (SMILES): Cc1nc(N)sc1-c1ccnc(Nc2ccc(O)cc2)n1
InChIKey: MUSBOHKPZFHPFH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.36, ALogP 2.94, HBA 7, HBD 3, PSA 96.95, QED 0.64
Compound (SMILES): COc1c2occc2c(OC)c2c(=O)cc(C)oc12
InChIKey: HSMPDPBYAYSOBC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.24, ALogP 2.86, HBA 5, HBD 0, PSA 61.81, QED 0.71
Compound (SMILES): Cc1nc(N)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1
InChIKey: DYTKVFHLKPDNRW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of Mitogen-activated protein kinase 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 328.36, ALogP 3.14, HBA 8, HBD 2, PSA 119.86, QED 0.56
Compound (SMILES): CCCCCl
InChIKey: VFWCMGCRMGJXDK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 92.57, ALogP 2.03, HBA 0, HBD 0, PSA 0, QED 0.46
Compound (SMILES): ClC(Cl)(Cl)Cl
InChIKey: VZGDMQKNWNREIO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 153.82, ALogP 2.55, HBA 0, HBD 0, PSA 0, QED 0.47
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1
InChIKey: AXAQVNRYNMCZCK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human recombinant His6 tagged CDK7/CyclinH/MAT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 342.38, ALogP 3.6, HBA 8, HBD 2, PSA 105.87, QED 0.54
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)N[C@@H](CCN)C(N)=O)N[N+](=O)[O-]
InChIKey: KUZKVXUOMSVPOA-BQBZGAKWSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Binding affinity against recombinant murine Inducible nitric oxide synthase.
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.34, ALogP -3.28, HBA 7, HBD 7, PSA 215.28, QED 0.07
Compound (SMILES): COC(=O)[C@@H](CCCNC(=N)N[N+](=O)[O-])NC(=O)[C@H](N)Cc1ccccc1
InChIKey: DRSRVBDYFUDJCK-CHWSQXEVSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 380.41, ALogP -0.7, HBA 7, HBD 5, PSA 172.47, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)C(C)C
InChIKey: GCYXWQUSHADNBF-AAEALURTSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-GLP1 from human GLP1 receptor expressed in BHK cells after 2 hrs in absence of human serum albumin
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 3355.72