lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C[C@@](O)(C[C@H](O)CCCCCn1cc([N+](=O)[O-])c2cc(Cl)ccc21)C(=O)O
InChIKey: ZQFRHKZYLKOXHP-YJYMSZOUSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 442.85, ALogP 2.8, HBA 7, HBD 4, PSA 163.13, QED 0.22
Compound (SMILES): COc1cccc([C@H]2[C@H](NCc3ccccc3OC)C3CCN2CC3)c1
InChIKey: BTWXSVJGGMEXOC-YADHBBJMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory concentration for displacement of [3H]-Substance P (SP) in human IM-9 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 352.48, ALogP 3.63, HBA 4, HBD 1, PSA 33.73, QED 0.86
Compound (SMILES): Cc1cc(C)cc(CO[C@@H]2/C(=C/c3ccccc3)N3CCC2CC3)c1
InChIKey: HTLSINNHNFLIHS-AMCKHAKVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed hNK1 using [125I]SP.
Measurement: IC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 333.48, ALogP 4.96, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): C[Si](C)(CCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)c1ccccc1
InChIKey: IMAIUDSMQLKKAT-YYIAUSFCSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Tested in vitro for the inhibition constant against rat small intestinal sucrase
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 339.51
Compound (SMILES): C[Si](C)(C)CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: YTJHADZHOXMGCE-YVECIDJPSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Tested in vitro for the inhibition constant against rat small intestinal sucrase
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 291.46
Compound (SMILES): CCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(=O)O
InChIKey: ZRBMWKJNKBFNDY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 2220.1 nM (pChEMBL 5.650000095367432)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Cc1ccc(SS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: HSAROCRPZOYKGS-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of DNMT1 (unknown origin)
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 278.4, ALogP 3.78, HBA 3, HBD 0, PSA 34.14, QED 0.8
Compound (SMILES): O=C(O)CCSSCCC(=O)O
InChIKey: YCLSOMLVSHPPFV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 210.28, ALogP 1.32, HBA 4, HBD 2, PSA 74.6, QED 0.49
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCCNC2)cc(C(F)(F)F)c1
InChIKey: JCQSGNUMUCYWTO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed hNK1 using [125I]SP.
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 417.39, ALogP 5.56, HBA 2, HBD 1, PSA 21.26, QED 0.64
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCCCN2)cc(C(F)(F)F)c1
InChIKey: SDAQMMFVBYMJDD-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed hNK1 using [125I]SP.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 417.39, ALogP 5.91, HBA 2, HBD 1, PSA 21.26, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc(OC(=O)c2ccc3c(c2)C(C)(C)CCN3C(C)C)cc1
InChIKey: FGJIKCQWQSSVPD-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation in CV-1 cells expressing human Retinoic acid receptor alpha
Measurement: EC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 395.5, ALogP 4.98, HBA 5, HBD 0, PSA 55.84, QED 0.53
Compound (SMILES): COc1cc(NC(=O)N[C@@H](CN2C3CCC2CC(Cc2ccc(Cl)cc2)C3)[C@H](C)O)cc(OC)c1OC
InChIKey: RQFRVKNYCADNRP-GBDXXHDTSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity was determined towards C-C chemokine receptor type 3 using [125I]-labeled eotaxin as radioligand
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 532.08, ALogP 4.72, HBA 6, HBD 3, PSA 92.29, QED 0.41
Compound (SMILES): COc1cc(NC(=O)NC(CC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)C(C)C)cc(OC)c1OC
InChIKey: OCFVRBOTVITVCK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity was determined towards C-C chemokine receptor type 3 using [125I]-labeled eotaxin as radioligand
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 538.52, ALogP 6.47, HBA 5, HBD 2, PSA 72.06, QED 0.36
Compound (SMILES): CCCc1nn(-c2c(Cl)cccc2Cl)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: AAEJZGVELWMPGK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 533.42, ALogP 6.27, HBA 6, HBD 2, PSA 109.58, QED 0.24
Compound (SMILES): CCCCc1nn(CCc2ccccc2)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: HHQCMWCTGPHEII-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 506.61, ALogP 5.6, HBA 6, HBD 2, PSA 109.58, QED 0.24
Compound (SMILES): CCCCc1nn(Cc2ccccc2)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CHJNTVVKAIMAEW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 492.58, ALogP 5.41, HBA 6, HBD 2, PSA 109.58, QED 0.27
Compound (SMILES): Cc1c([N+](=O)[O-])ccc2nc(N3CCNCC3)ccc12
InChIKey: KKEVYHGPDIROPX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity of the radio labeled [3H]5-Methyl-6-nitroquipazine compound against Serotonin transporter in rat frontal cortex homogenates
Measurement: Kd = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 272.31, ALogP 1.86, HBA 5, HBD 1, PSA 71.3, QED 0.67
Compound (SMILES): CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(C)C)C(C)C
InChIKey: AZCMMOULBWVNBF-ZYILYJJOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Antihypertensive activity against human renin
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 842.09, ALogP 0.01, HBA 10, HBD 11, PSA 316.76, QED 0.03
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CCCN1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: LZANPSMBIHLZRC-UNOFDIFTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Antihypertensive activity against human renin
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 1190.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CCCN1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C
InChIKey: SGQUWHDGWRVGGP-XPEIQDACSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Antihypertensive activity against human renin
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1156.36
Compound (SMILES): CS(=O)(=O)NCc1ccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCN)c4c3)CC2)cc1
InChIKey: DVYZYMFXNRJPCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to recombinant human 5-hydroxytryptamine 1D receptor alpha
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 485.61, ALogP 1.45, HBA 6, HBD 3, PSA 120.76, QED 0.42
Compound (SMILES): O=C(Nc1cccc(CN2CCOCC2)c1)NC1C(=O)N(CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c2ccccc2N(c2ccccc2)C1=O
InChIKey: ZRUFWCBNZJJVNB-VVLLWXJLSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 633.79, ALogP 5.94, HBA 5, HBD 2, PSA 94.22, QED 0.31
Compound (SMILES): C[Si](C)(C)CCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: HTBZTJONNJPEGX-XJFOESAGSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Tested in vitro for the inhibition constant against rat small intestinal sucrase
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 305.49
Compound (SMILES): FCC1Cc2ccccc2CN1
InChIKey: SLBKHMRNZGCZIO-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Affinity for bovine Phenylethanolamine N-Methyltransferase (PNMT)
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 165.21, ALogP 1.67, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): FCC1Cc2ccc(C(F)(F)F)cc2CN1
InChIKey: WQBSOLCCDPNBIT-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Affinity for bovine Phenylethanolamine N-Methyltransferase (PNMT)
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 233.21, ALogP 2.69, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): O=C1NCc2ccccc2N1c1c(Cl)cccc1Cl
InChIKey: YHOHXMVUVUZHCI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 293.15, ALogP 4.35, HBA 1, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC(=O)N2c1c(Cl)cccc1Cl)c1ccccc1
InChIKey: OKJYQTAQRBHZFW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 412.28, ALogP 5.61, HBA 2, HBD 2, PSA 61.44, QED 0.59
Compound (SMILES): OC(C(COCc1ccccc1)OCc1ccc(Cl)cc1)C(O)C(COCc1ccccc1)OCc1ccc(Cl)cc1
InChIKey: CZWIYEZYPUVOPN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 611.56, ALogP 6.62, HBA 6, HBD 2, PSA 77.38, QED 0.14
Compound (SMILES): OC(C(COCc1ccccc1)OCc1ccc(F)cc1)C(O)C(COCc1ccccc1)OCc1ccc(F)cc1
InChIKey: CABMKWZKECCDDZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 578.65, ALogP 5.59, HBA 6, HBD 2, PSA 77.38, QED 0.17
Compound (SMILES): N#Cc1ccc(COCC(OCc2ccc(C#N)cc2)C(O)C(O)C(COCc2ccc(C#N)cc2)OCc2ccc(C#N)cc2)cc1
InChIKey: GMRLNLALZAJUCH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 642.71, ALogP 4.8, HBA 10, HBD 2, PSA 172.54, QED 0.16
Compound (SMILES): CC(C)(CCO/N=C(\c1ccccc1)C(Cc1ccccc1)n1ccnc1)CC(=O)O
InChIKey: CVNWEPXFYHLRCJ-SOYKGTTHSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 419.52, ALogP 4.98, HBA 5, HBD 1, PSA 76.71, QED 0.27
Compound (SMILES): Cc1ccc(C(=O)NC(CN2C3CCC2CC(Cc2ccc(Cl)c(Cl)c2)C3)C(C)C)cc1
InChIKey: BAXRBHJRTJSVAQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity was determined towards C-C chemokine receptor type 3 using [125I]-labeled eotaxin as radioligand
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 473.49, ALogP 6.54, HBA 2, HBD 1, PSA 32.34, QED 0.5
Compound (SMILES): N#Cc1ccc(COCC(OCc2ccccc2)C(O)C(O)C(COCc2ccc(C#N)cc2)OCc2ccccc2)cc1
InChIKey: WOTZXYHAHUANKS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 592.69, ALogP 5.06, HBA 8, HBD 2, PSA 124.96, QED 0.17
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccccc4CN)CC3)cc12
InChIKey: TVQPSMJUXKFWDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to recombinant human 5-hydroxytryptamine 1D receptor alpha
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 407.52, ALogP 1.86, HBA 5, HBD 3, PSA 100.61, QED 0.56
Compound (SMILES): CCCCc1nn(-c2ccc(OC)cc2)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: LZQOWRPYDRAPCE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 508.58, ALogP 5.36, HBA 7, HBD 2, PSA 118.81, QED 0.26
Compound (SMILES): O=C(Nc1cccc(CO)c1)NC1C(=O)N(CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c2ccccc2N(c2ccccc2)C1=O
InChIKey: GVYQFRNCFQBQPG-NZSQPJRMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 564.69, ALogP 5.6, HBA 4, HBD 3, PSA 101.98, QED 0.34
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1C(=O)Oc1ccccc1)N2C.Cc1ccc(C(=O)C2CN(C)CCC2(O)c2ccc(C)cc2)cc1
InChIKey: BFNAZBHYEHFJJD-NIGMOEJFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Antagonism of cocaine''s inhibition of [3H]DA uptake at the dose of 50 nM
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 626.79
Compound (SMILES): OC(C(COCc1ccccc1)OCc1ccc(C(F)(F)F)cc1)C(O)C(COCc1ccccc1)OCc1ccc(C(F)(F)F)cc1
InChIKey: VRIMMKUZJBIBJX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 678.67, ALogP 7.35, HBA 6, HBD 2, PSA 77.38, QED 0.11
Compound (SMILES): NS(=O)(=O)OCCOc1ccc(-n2ccnc2)cc1
InChIKey: UPUSYKDVXRVZRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant was reported against Carbonic anhydrase II
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 283.31, ALogP 0.47, HBA 6, HBD 1, PSA 96.44, QED 0.78
Compound (SMILES): CN(C)c1ccc(-n2nc3c(=O)[nH]c4ccccc4n3c2=O)cc1
InChIKey: HEQNYDBLRNTNKY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against adenosine A1 receptor in bovine brain membranes by [3H]CHA displacement.
Measurement: Ki = 577.7 nM (pChEMBL 6.239999771118164)
Descriptors: MW 321.34, ALogP 1.39, HBA 6, HBD 1, PSA 75.4, QED 0.61
Compound (SMILES): CCOc1ccc(-n2nc3c(=O)[nH]c4ccccc4n3c2=O)cc1
InChIKey: TVPHILZLUXXDKM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against adenosine A1 receptor in bovine brain membranes by [3H]CHA displacement.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 322.32, ALogP 1.73, HBA 6, HBD 1, PSA 81.39, QED 0.62
Compound (SMILES): O=C(O)CCCO/N=C(/Cn1ccnc1)C1CCCCC1
InChIKey: SYEVLCDDQFOPCI-VKAVYKQESA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 293.37, ALogP 2.7, HBA 5, HBD 1, PSA 76.71, QED 0.45
Compound (SMILES): C[Si](C)(CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)c1ccccc1
InChIKey: VIBQKRMTVGOHPD-LXTVHRRPSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Tested in vitro for the inhibition constant against rat small intestinal sucrase
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 311.45
Compound (SMILES): O=C1N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1
InChIKey: HZUCRWWOEVMAPC-ANLCFORVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for the inhibition of HIV-1 protease by assaying the cleavage of a fluorescent peptide using HPLC
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 506.65, ALogP 5.07, HBA 3, HBD 2, PSA 64.01, QED 0.35
Compound (SMILES): C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)N(Cc3ccc(C#N)cc3)C(=O)C2)C(=O)[C@@H](C)C1
InChIKey: FQPRHJRBDSAMQN-HZVDNRATSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was evaluated for its inhibitory effect on human FK506 binding protein 12 by means of protease-coupled PPIase assay
Measurement: IC50 = 68200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 396.49, ALogP 2.83, HBA 5, HBD 1, PSA 98.47, QED 0.77
Compound (SMILES): COc1ccccc1CN1CCN2CCC[C@H]1[C@@H]2c1ccccc1
InChIKey: ZQRROFVJVGJKSH-FPOVZHCZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in human IM-9 cells using [125I]Bolton-Hunter SP.
Measurement: IC50 = 0.3631 nM (pChEMBL 9.4399995803833)
Descriptors: MW 322.45, ALogP 3.72, HBA 3, HBD 0, PSA 15.71, QED 0.85
Compound (SMILES): CCN1CC[C@@H](c2ccccc2)[C@@H](C(=O)OCCc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: OZCCPRJEWJXRBF-GUTACTQSSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 3285.2 nM (pChEMBL 5.480000019073486)
Descriptors: MW 337.46, ALogP 3.9, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): C=C(c1ccc(OCCc2ccccc2)c(OC)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: OAQJMDPTQVJPML-YYDVJCTNSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]kainate binding at ionotropic glutamate receptor kainate 2
Measurement: Ki = 1284 nM (pChEMBL 5.889999866485596)
Descriptors: MW 425.48, ALogP 3.09, HBA 5, HBD 3, PSA 105.09, QED 0.54
Compound (SMILES): CC(C)C[C@H](N)C(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: WLIMHZYQJNAZBO-UMSFTDKQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 707.85, ALogP 7.15, HBA 8, HBD 2, PSA 102.36, QED 0.14
Compound (SMILES): C=C(c1ccc(F)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: UFNQGSQRNBVCMR-SCRDCRAPSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]kainate binding at ionotropic glutamate receptor kainate 2
Measurement: Ki = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 293.29, ALogP 1.6, HBA 3, HBD 3, PSA 86.63, QED 0.77
Compound (SMILES): Clc1cccc(Nc2[nH]nc3ncnc(Oc4cccc(Cl)c4)c23)c1
InChIKey: PDMAVKGRERGACM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor tyrosine kinase.
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 372.21, ALogP 5.2, HBA 5, HBD 2, PSA 75.72, QED 0.52
Compound (SMILES): Nc1ccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: BXQSENVZNNEEBV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor tyrosine kinase.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 336.79, ALogP 4, HBA 5, HBD 3, PSA 92.51, QED 0.49
Compound (SMILES): C[Si](C)(CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)c1ccccc1
InChIKey: PDTPBPIUIIVIQO-XMTFNYHQSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Tested in vitro for the inhibition constant against rat small intestinal sucrase
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 353.54
Compound (SMILES): CCC[Si](C)(C)CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: DGURCLGKWHXDBI-WRWGMCAJSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Tested in vitro for the inhibition constant against rat small intestinal sucrase
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 277.44
Compound (SMILES): COc1cc2c(-c3ccccc3)nc(=O)n(C(C)C)c2cc1N1CCOCC1
InChIKey: FHZRBXJIHPNSNO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 379.46, ALogP 3.49, HBA 6, HBD 0, PSA 56.59, QED 0.69
Compound (SMILES): CCCCCCCCCS(=O)(=O)C(F)S(N)(=O)=O
InChIKey: YSDMFJZEBCKICD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against carbonic anhydrase II
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 303.42, ALogP 1.69, HBA 4, HBD 1, PSA 94.3, QED 0.62
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: YMJWVPKRILZJBH-FQEVSTJZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in CHO cells was measured by its ability to displace [125I]- Tyr-8 substance P.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 470.41, ALogP 5.45, HBA 2, HBD 2, PSA 61.96, QED 0.45
Compound (SMILES): C=C(CC)c1ccc(C(=C)[C@H]2CN[C@H](C(=O)O)[C@H]2CC(=O)O)cc1
InChIKey: IDYZPOAQRBPXCA-JZXOWHBKSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]kainate binding at ionotropic glutamate receptor kainate 2
Measurement: Ki = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 329.4, ALogP 2.89, HBA 3, HBD 3, PSA 86.63, QED 0.72
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)COC
InChIKey: KZXMYBZMSWABMA-LJWNLINESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 2.52 nM (pChEMBL 8.600000381469727)
Descriptors: MW 664.76, ALogP 1.03, HBA 7, HBD 6, PSA 213.02, QED 0.11
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)C
InChIKey: BAEPLDDHZWYKGZ-DZUOILHNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 662.79, ALogP 2.04, HBA 6, HBD 6, PSA 203.79, QED 0.12
Compound (SMILES): C=C(c1ccc(OC)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: ZRMYETKBYNVICP-GUTXKFCHSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]kainate binding at ionotropic glutamate receptor kainate 2
Measurement: Ki = 57.4 nM (pChEMBL 7.239999771118164)
Descriptors: MW 305.33, ALogP 1.47, HBA 4, HBD 3, PSA 95.86, QED 0.74
Compound (SMILES): C=C(c1ccc(C)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: LWOOJJJWHAHKEA-GUTXKFCHSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]kainate binding at ionotropic glutamate receptor kainate 2
Measurement: Ki = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 289.33, ALogP 1.77, HBA 3, HBD 3, PSA 86.63, QED 0.77
Compound (SMILES): FCC1Cc2ccc(N=C=S)cc2CN1
InChIKey: VKQGFYVCKLGQHW-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Affinity for bovine Phenylethanolamine N-Methyltransferase (PNMT)
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 222.29, ALogP 2.4, HBA 3, HBD 1, PSA 24.39, QED 0.61
Compound (SMILES): CC(C)(C1CCCC1)N1C(=O)C(NC(=O)Nc2cccc(C3N=NN=N3)c2)C(=O)N(c2ccccc2)c2ccccc21
InChIKey: YCOZEWFFDLYMSE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 564.65, ALogP 6.69, HBA 7, HBD 2, PSA 131.19, QED 0.32
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)CNC(CF)C2
InChIKey: ZUWHVOMCHOIDKQ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Affinity for bovine Phenylethanolamine N-Methyltransferase
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 258.32, ALogP 0.58, HBA 3, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): O=C1N(Cc2ccc3[nH]ncc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@H](O)[C@]23CC[C@H](CC2)N13
InChIKey: FESCFDVJPAYJDY-YGWKMTKUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for the inhibition of HIV-1 protease by assaying the cleavage of a fluorescent peptide using HPLC
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 432.52, ALogP 2.83, HBA 4, HBD 3, PSA 92.69, QED 0.59
Compound (SMILES): O=C1N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@H](O)[C@]23CC[C@H]([C@H](OCc4ccccc4)C2)N13
InChIKey: BIHUCLWSIWMAEN-BNORLHEKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for the inhibition of HIV-1 protease by assaying the cleavage of a fluorescent peptide using HPLC
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 498.62, ALogP 4.15, HBA 4, HBD 2, PSA 73.24, QED 0.51
Compound (SMILES): CCOC(=O)CN1C(=O)CC(C[C@@H](O)[C@@H]2C[C@@H](C)C[C@H](C)C2=O)CC1=O
InChIKey: KWCVNASRVVSXHH-NZBPQXDJSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was evaluated for its inhibitory effect on human FK506 binding protein 12 by means of protease-coupled PPIase assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 367.44, ALogP 1.32, HBA 6, HBD 1, PSA 100.98, QED 0.56
Compound (SMILES): CCOC(=O)CCCN1C(=O)CC(C[C@@H](O)[C@@H]2C[C@@H](C)C[C@H](C)C2=O)CC1=O
InChIKey: COOKZTOBKFVPNF-NXNVCVFFSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was evaluated for its inhibitory effect on human FK506 binding protein 12 by means of protease-coupled PPIase assay
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 395.5, ALogP 2.1, HBA 6, HBD 1, PSA 100.98, QED 0.5
Compound (SMILES): C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)N(CC(N)=O)C(=O)C2)C(=O)[C@@H](C)C1
InChIKey: FRCIMPPXVJNKQW-XRRVDJEJSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was evaluated for its inhibitory effect on human FK506 binding protein 12 by means of protease-coupled PPIase assay
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 338.4, ALogP 0.24, HBA 5, HBD 2, PSA 117.77, QED 0.7
Compound (SMILES): Cc1cc(C)cc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1
InChIKey: UJCNGMGNKQCRJT-VWLOTQADSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in CHO cells was measured by its ability to displace [125I]- Tyr-8 substance P.
Measurement: IC50 = 1467 nM (pChEMBL 5.829999923706055)
Descriptors: MW 425.53, ALogP 4.44, HBA 2, HBD 3, PSA 73.99, QED 0.41
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc(NC(=O)CCN)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: VAXVMBRCBUMWFJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 665.77, ALogP 6.13, HBA 8, HBD 2, PSA 102.36, QED 0.17
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc(NC(=O)CN)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: IGCMTWXSJAWVSM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 651.74, ALogP 5.74, HBA 8, HBD 2, PSA 102.36, QED 0.2
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: IUTHPKSYSZCIOF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 54.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 327.47, ALogP 4.15, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): O=C1NCc2cc(Sc3ccc(F)cc3F)ccc2N1c1c(Cl)cccc1Cl
InChIKey: LHMSHUCIZNTECD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 437.3, ALogP 6.78, HBA 2, HBD 1, PSA 32.34, QED 0.49
Compound (SMILES): O=C1NCc2cc(Nc3ccc(F)cc3F)ccc2N1c1c(Cl)cccc1Cl
InChIKey: HUYPKVUIYSQWAT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 420.25, ALogP 6.38, HBA 2, HBD 2, PSA 44.37, QED 0.52
Compound (SMILES): CCCCCC/C(Cn1ccnc1)=N/OCCCCC(=O)O
InChIKey: OJEWBVIQOKRDGN-SDXDJHTJSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 309.41, ALogP 3.48, HBA 5, HBD 1, PSA 76.71, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccc(-c2ccccc2)cc1
InChIKey: PEXATNCPMKXMKK-UVMMSNCQSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Binding affinity against Murine caspase-1 (mCsp-1)
Measurement: Ki = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 582.65, ALogP 4.63, HBA 6, HBD 3, PSA 131.03, QED 0.2
Compound (SMILES): CCN(CC)c1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
InChIKey: MLXWQKSIRZGJRJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of dihydrofolate reductase in Candida albicans (in vitro).
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 339.47, ALogP 3.79, HBA 6, HBD 2, PSA 81.06, QED 0.74
Compound (SMILES): NCC1CN(c2ccc(OCc3cccc(Cl)c3)cc2)C(=O)O1
InChIKey: MNXGEQXWGHAVJR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Kinetic constant for inactivation of MAO B from replot of half-lives of inactivation
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 332.79, ALogP 3.2, HBA 4, HBD 1, PSA 64.79, QED 0.91
Compound (SMILES): O=C(NNC(=O)c1ccc([N+](=O)[O-])o1)c1ccc([N+](=O)[O-])o1
InChIKey: JKIRBWNJEHQALP-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Compound was tested for inhibition of trypanothione reductase from Trypanosoma cruzi
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 310.18, ALogP 0.76, HBA 8, HBD 2, PSA 170.76, QED 0.61
Compound (SMILES): CCCCC[P+](CCCCC)(CCCCC)Cc1ccc(NC(=O)c2ccc(C[P+](CCCCC)(CCCCC)CCCCC)cc2)cc1.[Cl-].[Cl-]
InChIKey: JRVJTWOIXWIGPH-UHFFFAOYSA-M
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human IMR 90 fetal lung fibroblast bradykinin receptor B2
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 712.08, ALogP 15.12, HBA 1, HBD 1, PSA 29.1, QED 0.06
Compound (SMILES): CCCCC[P+](CCCCC)(CCCCC)Cc1ccc(-c2ccc(C[P+](CCCCC)(CCCCC)CCCCC)cc2)cc1.[Cl-].[Cl-]
InChIKey: XFYKXDXQEPMUSQ-UHFFFAOYSA-L
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human IMR 90 fetal lung fibroblast bradykinin receptor B2
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 669.06, ALogP 15.53, HBA 0, HBD 0, PSA 0, QED 0.06
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CCC2
InChIKey: VVSSGCCPNDSLPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition against purified human erythrocyte carbonic anhydrase II was determined (acetozolamide used as control.)
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 267.35, ALogP 0.12, HBA 5, HBD 1, PSA 94.3, QED 0.78
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: UJPPYLLBYAYYPH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor tyrosine kinase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.92, ALogP 5.84, HBA 7, HBD 4, PSA 116.85, QED 0.3
Compound (SMILES): Oc1cccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIKey: BUGPWXMPCMTLIX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor tyrosine kinase.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 352.79, ALogP 4.2, HBA 6, HBD 4, PSA 98.75, QED 0.44
Compound (SMILES): CCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(C)C(=O)NCCF
InChIKey: GHGKPXOUKZEHPZ-AILJCPQKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Binding affinity for Cannabinoid receptor 1 in presence of phenylmethylsulfonyl fluoride (PMSF)
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 405.64, ALogP 7.63, HBA 1, HBD 1, PSA 29.1, QED 0.17
Compound (SMILES): N[C@@]1(C(=O)O)CC[C@@H]2[C@H]1[C@@]2(F)C(=O)O
InChIKey: GLDRBCJXSGSXEU-JKBXLQNXSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity against Metabotropic glutamate receptor 2 expressed in CHO cells was evaluated by measuring forskolin-induced cyclic AMP formation
Measurement: EC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 203.17, ALogP -0.4, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): CCCCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1.O=C(O)C(=O)O
InChIKey: LUXQPLKVKOXPTP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 63.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 301.43, ALogP 3.9, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(=O)O
InChIKey: VBJUABDIUTZBTD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 84.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 301.43, ALogP 3.76, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CCCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1.O=C(O)C(=O)O
InChIKey: IOCLVUYATNHDFO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 67.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 287.4, ALogP 3.51, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCCCC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: FBXWZYGGXYSJHT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 963.2 nM (pChEMBL 6.019999980926514)
Descriptors: MW 355.52, ALogP 4.93, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: ROGUAPYLUCHQGK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated hydrolysis of [3H]AEA in rat brain membrane
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 372.9, ALogP 4.39, HBA 3, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): CC(C)(C)OC(=O)NNC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: UTOCDMQUYCJESP-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Compound was tested for inhibition of trypanothione reductase from Trypanosoma cruzi
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 271.23, ALogP 1.36, HBA 6, HBD 2, PSA 123.71, QED 0.62
Compound (SMILES): O[C@@H]([C@H](O)[C@@H](COCc1ccccc1)OCc1ccccc1)[C@@H](COCc1ccccc1)OCc1ccccc1
InChIKey: KBMAJZXSAFWWNW-YFRBGRBWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 542.67, ALogP 5.31, HBA 6, HBD 2, PSA 77.38, QED 0.19
Compound (SMILES): CSc1cccc(NC(=O)NC2C(=O)N(CCC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)c3ccccc3N(c3ccccc3)C2=O)c1
InChIKey: YUYQHTBNONYSFI-BTUMKIIJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 594.78, ALogP 7.22, HBA 4, HBD 2, PSA 81.75, QED 0.22
Compound (SMILES): CN(C)c1cccc(NC(=O)NC2C(=O)N(CCC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)c3ccccc3N(c3ccccc3)C2=O)c1
InChIKey: DZGCZNODFMJEHP-VPZCBNORSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 591.76, ALogP 6.56, HBA 4, HBD 2, PSA 84.99, QED 0.3
Compound (SMILES): O=Cc1cccc(NC(=O)NC2C(=O)N(CC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)c3ccccc3N(c3ccccc3)C2=O)c1
InChIKey: KGZJUHDSNTYGII-NZSQPJRMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 562.67, ALogP 5.92, HBA 4, HBD 2, PSA 98.82, QED 0.29
Compound (SMILES): N=C(N)c1csc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(N)(=O)=O)C(c2ccccc2)c2ccccc2)c1
InChIKey: UUUKGULTZHUAAI-JTHBVZDNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition constant (Ki) against human thrombin
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 554.7, ALogP 1.63, HBA 6, HBD 5, PSA 171.47, QED 0.19
Compound (SMILES): COc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: DVTLAQZTCJXBPC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor tyrosine kinase.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 366.81, ALogP 4.5, HBA 6, HBD 3, PSA 87.75, QED 0.48
Compound (SMILES): Cc1cccc(Nc2[nH]cnc3nnc(Nc4cccc(Cl)c4)c2-3)c1
InChIKey: PLZVTPONFFMTDM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor tyrosine kinase.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 350.81, ALogP 4.75, HBA 5, HBD 3, PSA 78.52, QED 0.49
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc12
InChIKey: IPCSHRNCCTZQAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1D receptor beta was determined
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 378.48, ALogP 2.4, HBA 4, HBD 2, PSA 74.59, QED 0.69
Compound (SMILES): O=C1NCc2cc(NS(=O)(=O)c3cc(Cl)ccc3O)ccc2N1c1c(Cl)cccc1Cl
InChIKey: YYZMTFWJCLCEEF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 498.78, ALogP 5.51, HBA 4, HBD 3, PSA 98.74, QED 0.44
Compound (SMILES): COc1cccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIKey: ABEGFBRZNZWQBS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor tyrosine kinase.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 366.81, ALogP 4.5, HBA 6, HBD 3, PSA 87.75, QED 0.48
Compound (SMILES): COc1ccc(C#CC(C)(C)N)cc1C(=O)c1ccc(Nc2ccc(F)cc2F)nc1
InChIKey: RXDQYFQMFPPEHP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine His-Mitogen-activated protein kinase p38 alpha phosphorylation.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 421.45, ALogP 4.43, HBA 5, HBD 2, PSA 77.24, QED 0.47
Compound (SMILES): O=C1N(Cc2ccc3[nH]ncc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@H](O)[C@]23CC[C@H]([C@H](OCc4ccccc4)C2)N13
InChIKey: GXHKBYHBPCOSML-KAHMAFICSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for the inhibition of HIV-1 protease by assaying the cleavage of a fluorescent peptide using HPLC
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 538.65, ALogP 4.02, HBA 5, HBD 3, PSA 101.92, QED 0.33
Compound (SMILES): Cc1cc(C)cc(CO[C@@H]2/C(=C\c3ccccc3)N3CCC2CC3)c1
InChIKey: HTLSINNHNFLIHS-DWFNGTSHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed hNK1 using [125I]SP.
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 333.48, ALogP 4.96, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC(=O)O
InChIKey: QUSCQANKQSFCGJ-FWEHEUNISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 678.74, ALogP 0.86, HBA 7, HBD 7, PSA 241.09, QED 0.09
Compound (SMILES): CCCCCC(C)C/C=C\C/C=C\C/C=C\C/C=C\CCC(C)C(=O)NCCF
InChIKey: MHVQQJCJBNFDST-VXXJIHKHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Binding affinity for Cannabinoid receptor 1 in presence of phenylmethylsulfonyl fluoride (PMSF)
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 405.64, ALogP 7.49, HBA 1, HBD 1, PSA 29.1, QED 0.19
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)N
InChIKey: OGFFQKVUKZRKOO-NARHFVKUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 663.78, ALogP 0.73, HBA 7, HBD 7, PSA 229.81, QED 0.1
Compound (SMILES): CCCCCC(C)(C)C/C=C\C/C=C\C/C=C\C/C=C\CCC(C)C(=O)NCCF
InChIKey: LCXOKJHEOHVYGG-BYKJYWHHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Binding affinity for Cannabinoid receptor 1 in presence of phenylmethylsulfonyl fluoride (PMSF)
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 419.67, ALogP 7.88, HBA 1, HBD 1, PSA 29.1, QED 0.18
Compound (SMILES): CCCCCCC(C)/C=C\C/C=C\C/C=C\C/C=C\CCC(C)C(=O)NCCF
InChIKey: RAMPXDRFGKYVNF-DOOWINBVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Binding affinity for Cannabinoid receptor 1 in presence of phenylmethylsulfonyl fluoride (PMSF)
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 405.64, ALogP 7.49, HBA 1, HBD 1, PSA 29.1, QED 0.19
Compound (SMILES): [O-][S+](c1ccccc1O)[S+]([O-])c1ccccc1O
InChIKey: LIAWNNIXDQVCJS-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 282.34, ALogP 1.93, HBA 4, HBD 2, PSA 86.58, QED 0.66
Compound (SMILES): CCCCCCCC(C)(C)/C=C\C/C=C\C/C=C\C/C=C\CCC(C)C(=O)NCCF
InChIKey: FNVGQXLOPHGANI-RPHFINAJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Binding affinity for Cannabinoid receptor 1 in presence of phenylmethylsulfonyl fluoride (PMSF)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 433.7, ALogP 8.27, HBA 1, HBD 1, PSA 29.1, QED 0.16