lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1nc2ccn(C(C(=O)c3ccccc3)c3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: LMLVMTYTWJVESW-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity of compound was determined against Angiotensin II receptor, type 2 in rat adrenal medulla preparation
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 619.73, ALogP 6.91, HBA 8, HBD 1, PSA 111.35, QED 0.16
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2ccccc2C(=O)c2ccccc2)CC1
InChIKey: YIDDBTYWZHOSLL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 429.56, ALogP 4.55, HBA 5, HBD 1, PSA 44.81, QED 0.4
Compound (SMILES): CCCC(N)C(=O)O[C@H]1CC2[C@](C)(CC[C@@H]3OC(=O)OC[C@@]23C)C2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@@]21C
InChIKey: SNDJSYLZGTZNMH-HCJWHOFDSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 582.65, ALogP 3.9, HBA 11, HBD 2, PSA 160.41, QED 0.49
Compound (SMILES): Nc1nc(NN2CCCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: TUZPRGFGHIAOII-IDTAVKCVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for inhibition of adenosine A1 receptor binding to rat brain
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 365.39, ALogP -1.17, HBA 11, HBD 5, PSA 154.81, QED 0.45
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NN4CCCCC4)nc(Br)nc32)[C@H](O)[C@@H]1O
InChIKey: WXOHKINLTMKOIK-IDTAVKCVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for inhibition of adenosine A1 receptor binding to rat brain
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 429.28, ALogP 0.01, HBA 10, HBD 4, PSA 128.79, QED 0.5
Compound (SMILES): CCCCc1nc2ccn(C(C(=O)NC(C)C)c3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: MIWSDTUKNCRSRG-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined against angiotensin II AT2 receptor in rat adrenal medulla preparation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 600.73, ALogP 5.55, HBA 8, HBD 2, PSA 123.38, QED 0.2
Compound (SMILES): CCCCc1nc2ccn(C(C(=O)N(CC)CC)c3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: LCKGAPBQWRRWRL-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined against angiotensin II AT2 receptor in rat adrenal medulla preparation
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 614.75, ALogP 5.89, HBA 8, HBD 1, PSA 114.59, QED 0.18
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NN4CCCCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: XHFCHAWBLYEVDE-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for inhibition of adenosine A1 receptor binding to rat brain
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 398.85, ALogP 0.29, HBA 10, HBD 4, PSA 128.79, QED 0.54
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NN4CCOCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: SNTVGVURAAEEMQ-QYVSTXNMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for inhibition of adenosine A1 receptor binding to rat brain
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 386.8, ALogP -1.25, HBA 11, HBD 4, PSA 138.02, QED 0.47
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cccc3ccccc23)c1
InChIKey: BFNCJMURTMZBTE-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 303.41, ALogP 4.89, HBA 1, HBD 2, PSA 39.12, QED 0.53
Compound (SMILES): COCCOCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: VTEVROIOALVEFW-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against rat histamine H3 receptor
Measurement: Ki ~ 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 184.24, ALogP 1.01, HBA 3, HBD 1, PSA 47.14, QED 0.64
Compound (SMILES): COC(=O)CCCCc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: CDYDGQKJBVWOML-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 299.33, ALogP 2.65, HBA 5, HBD 2, PSA 88.1, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCSc2ccccc2C(=O)N(C)C)CC1
InChIKey: AWQSDGXLSKTXKZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 413.59, ALogP 3.7, HBA 5, HBD 0, PSA 36.02, QED 0.49
Compound (SMILES): CCCOc1nc(NN2CCCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: YCBXJRXEANYVPH-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for inhibition of adenosine A1 receptor binding to rat brain
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 408.46, ALogP 0.04, HBA 11, HBD 4, PSA 138.02, QED 0.5
Compound (SMILES): CSc1nc(NN2CCCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: VMOZLWKIEHKCGN-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for inhibition of adenosine A1 receptor binding to rat brain
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 396.47, ALogP -0.03, HBA 11, HBD 4, PSA 128.79, QED 0.4
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NN4CCCCC4)nc(F)nc32)[C@H](O)[C@@H]1O
InChIKey: LAOQQTUMHSUVFJ-IDTAVKCVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for inhibition of adenosine A1 receptor binding to rat brain
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 368.37, ALogP -0.61, HBA 10, HBD 4, PSA 128.79, QED 0.52
Compound (SMILES): CCCCc1nc2ccn(C(C(=O)OC(C)C)c3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2noc(O)n2)cc1
InChIKey: BVCSSFYDTBHIHO-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined against angiotensin II AT2 receptor in rat adrenal medulla preparation
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 617.71, ALogP 6.55, HBA 10, HBD 1, PSA 125.27, QED 0.16
Compound (SMILES): CN1CCN(Nc2nc(Cl)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC1
InChIKey: BFXKBPPVQQSRSA-IDTAVKCVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for inhibition of adenosine A1 receptor binding to rat brain
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 399.84, ALogP -1.33, HBA 11, HBD 4, PSA 132.03, QED 0.46
Compound (SMILES): COC[C@@H]1CCCN1Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MOUFLGHEUYSUEP-OPYVMVOTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for inhibition of adenosine A1 receptor binding to rat brain
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 414.85, ALogP -0.47, HBA 11, HBD 4, PSA 138.02, QED 0.46
Compound (SMILES): CN1CCN=C1Cc1cccnc1
InChIKey: YXPIBYSOCFGTHG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: The binding affinity towards muscarinic receptor; No affinity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 175.24, ALogP 0.97, HBA 3, HBD 0, PSA 28.49, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)CC2C(=O)NO)cc1
InChIKey: TVHNMQFVUGWIID-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 419.5, ALogP 1.47, HBA 6, HBD 2, PSA 99.18, QED 0.54
Compound (SMILES): COC[C@H]1CCCN1Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MOUFLGHEUYSUEP-NENBDWHOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for inhibition of adenosine A1 receptor binding to rat brain
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 414.85, ALogP -0.47, HBA 11, HBD 4, PSA 138.02, QED 0.46
Compound (SMILES): N=C(Nc1ccccc1I)Nc1cccc2ccccc12
InChIKey: BQFWRQMKLMLBDM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 387.22, ALogP 4.9, HBA 1, HBD 3, PSA 47.91, QED 0.33
Compound (SMILES): CC1CCCC(C)N1Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ILZHIIYOBNNOFS-FDEMZPBOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for inhibition of adenosine A1 receptor binding to rat brain
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 412.88, ALogP 0.68, HBA 10, HBD 4, PSA 128.79, QED 0.54
Compound (SMILES): CC(=O)O[C@@H]1C2=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@H]1O)C2(C)C
InChIKey: YCYVRUILLJGBJG-KOJLWRFKSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined against angiotensin II AT2 receptor in rat adrenal medulla preparation
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 831.95, ALogP 3.3, HBA 15, HBD 5, PSA 233.68, QED 0.13
Compound (SMILES): O=C(CCCCc1ccc2[nH]c3nc(O)nc-3cc2c1)NC1CCCCC1
InChIKey: CJSUCKSZFYSKBS-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 366.47, ALogP 3.93, HBA 4, HBD 3, PSA 90.9, QED 0.58
Compound (SMILES): CN(C(=O)CCCCc1ccc2[nH]c3nc(O)nc-3cc2c1)C1CCCCC1
InChIKey: OPXJIJPVHIVMBI-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 380.49, ALogP 4.27, HBA 4, HBD 2, PSA 82.11, QED 0.63
Compound (SMILES): O=C(O)CCCCc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: SBROBXGDSYTTES-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (cGMP) hydrolysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 285.3, ALogP 2.57, HBA 4, HBD 3, PSA 99.1, QED 0.63
Compound (SMILES): CCCCCCC[C@]1(c2ccncc2)CCC(=O)NC1=O
InChIKey: XOABVSOETOFQEL-QGZVFWFLSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 in human placenta
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 288.39, ALogP 3.12, HBA 3, HBD 1, PSA 59.06, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2
InChIKey: FHSRUXRMSRJDQV-ZSOIEALJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Evaluated for inhibitory activity towards tyrosine kinase Vascular endothelial growth factor receptor 2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 343.41, ALogP 2.03, HBA 3, HBD 3, PSA 105.05, QED 0.73
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NN4CCCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OTPTUJAELRXPIR-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H](R)-PIA displacement.
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 350.38, ALogP -0.75, HBA 10, HBD 4, PSA 128.79, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1
InChIKey: OZAXJINUJRJQJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A (unknown origin)
Measurement: Ki = 486.41 nM (pChEMBL 6.309999942779541)
Descriptors: MW 467.57, ALogP 0.86, HBA 10, HBD 0, PSA 80.77, QED 0.53
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1cc2c([nH]1)CCCC2
InChIKey: PEQAQVCHUDMZPB-UVTDQMKNSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Evaluated for inhibitory activity towards tyrosine kinase Vascular endothelial growth factor receptor 2
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 264.33, ALogP 3.39, HBA 1, HBD 2, PSA 44.89, QED 0.76
Compound (SMILES): O=C(NO)C1CN(C(=O)c2ccccc2)CCCN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: AOPSFGSGYVNAEJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 495.56, ALogP 2.89, HBA 6, HBD 2, PSA 116.25, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccccc3-c3ccccc3)CC2C(=O)NO)cc1
InChIKey: RWPUCYUUOPJZLU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 509.58, ALogP 2.77, HBA 6, HBD 2, PSA 116.25, QED 0.39
Compound (SMILES): O=C(O)c1cccc(OCCCc2c(O)oc3ccccc3c2=O)c1
InChIKey: WGDXOUXIHALQAU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 340.33, ALogP 3.21, HBA 5, HBD 2, PSA 96.97, QED 0.67
Compound (SMILES): O=c1oc2ccccc2c(O)c1CCOCc1ccccc1
InChIKey: MZOKIDDUQFRSGR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.32, ALogP 3.26, HBA 4, HBD 1, PSA 59.67, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(C(=O)N[C@@H](C)c3ccccc3)CC2C(=O)NO)cc1
InChIKey: YEKVTHFNPVYQBX-DJZRFWRSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 476.56, ALogP 1.74, HBA 6, HBD 3, PSA 128.28, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(C(=O)Nc3ccccc3)CC2C(=O)NO)cc1
InChIKey: APKANDPILBIUDO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 448.5, ALogP 1.5, HBA 6, HBD 3, PSA 128.28, QED 0.47
Compound (SMILES): CCCOC[C@@]1(C)C2C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)C3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: KXAHBGRHBULPNL-SDOPBLCESA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 583.68, ALogP 4.62, HBA 10, HBD 1, PSA 134.39, QED 0.36
Compound (SMILES): CCCCOc1c(OC)cc(C(=O)NCC2(N(C)C)CCCC2)cc1OC
InChIKey: MPIKZGJEXQGEJE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human Glycine Transporter type-2
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 378.51, ALogP 3.49, HBA 5, HBD 1, PSA 60.03, QED 0.63
Compound (SMILES): CCCCOc1c(OC)cc(C(=O)NCC(C)(C)N(C)C)cc1OC
InChIKey: NLRLSYMMEPIOIP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human Glycine Transporter type-2
Measurement: IC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 352.48, ALogP 2.95, HBA 5, HBD 1, PSA 60.03, QED 0.66
Compound (SMILES): COc1cc(C(=O)NCC2(N(C)C)CCCCC2)cc(OC)c1OCc1ccccc1
InChIKey: LZUPBAJBKIDDAG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human Glycine Transporter type-2
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 426.56, ALogP 4.28, HBA 5, HBD 1, PSA 60.03, QED 0.65
Compound (SMILES): C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N+]4(C)CCCCC4)ccc2C3=O)CCCCC1
InChIKey: RJAQFVBLQNMSRT-UHFFFAOYSA-P
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 546.71, ALogP 4.38, HBA 4, HBD 2, PSA 92.34, QED 0.41
Compound (SMILES): CCC(=O)Oc1ccc(C[C@@H](C)[C@@H](C)Cc2ccc(OC(=O)CC)c(OC(=O)CC)c2)cc1OC(=O)CC
InChIKey: LZYAHGGVARLOFY-BGYRXZFFSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Concentration that cause 50% activation of human reticulocyte 15-lipoxygenase (15-HLO)
Measurement: AC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 526.63, ALogP 6.01, HBA 8, HBD 0, PSA 105.2, QED 0.23
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NN4CCCC4)nc(I)nc32)[C@H](O)[C@@H]1O
InChIKey: VWSMQPRPOXQJRH-QYVSTXNMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for inhibition of adenosine A1 receptor binding to rat brain
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 462.25, ALogP -0.53, HBA 10, HBD 4, PSA 128.79, QED 0.35
Compound (SMILES): COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2cc3c([nH]2)CCCC3)c1
InChIKey: NHBNPOFEIABVTF-STZFKDTASA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Evaluated for inhibitory activity towards tyrosine kinase Vascular endothelial growth factor receptor 2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 370.45, ALogP 5.06, HBA 2, HBD 2, PSA 54.12, QED 0.63
Compound (SMILES): O=C1Nc2cc(-c3ccccc3)ccc2/C1=C/c1cc2c([nH]1)CCCC2
InChIKey: BCEALSZPAPLOJG-ZHZULCJRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Evaluated for inhibitory activity towards tyrosine kinase Vascular endothelial growth factor receptor 2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 340.43, ALogP 5.05, HBA 1, HBD 2, PSA 44.89, QED 0.63
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C/c1cc2c([nH]1)CCCC2
InChIKey: RFHPWPWVGFSLOP-ZROIWOOFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Evaluated for inhibitory activity towards tyrosine kinase Vascular endothelial growth factor receptor 2
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 343.22, ALogP 4.15, HBA 1, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): O=c1oc2ccccc2c(O)c1CCCOc1ccccc1
InChIKey: HGHYHEXRSFIVOQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 296.32, ALogP 3.51, HBA 4, HBD 1, PSA 59.67, QED 0.58
Compound (SMILES): O=c1oc2ccccc2c(O)c1CCCN(c1ccccc1)c1ccc(F)cc1
InChIKey: IBXYGSVWJCTCJC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 389.43, ALogP 5.41, HBA 4, HBD 1, PSA 53.68, QED 0.45
Compound (SMILES): CCCCc1nc2ccn(C(C(=O)OC3CCCC3)c3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GIQZFPOPSNSUBD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined against angiotensin II AT2 receptor in rat adrenal medulla preparation
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 627.75, ALogP 6.51, HBA 9, HBD 1, PSA 120.58, QED 0.16
Compound (SMILES): CCCCc1nc2ccn(C(C(=O)OC(C)C)c3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ARCDKRKGQBSIQE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined against angiotensin II AT2 receptor in rat adrenal medulla preparation
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 601.71, ALogP 5.98, HBA 9, HBD 1, PSA 120.58, QED 0.18
Compound (SMILES): CCCCc1nc2ccn(C(C(=O)O)c3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BFESIDDMKNAESA-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined against angiotensin II AT2 receptor in rat adrenal medulla preparation
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 559.63, ALogP 5.11, HBA 8, HBD 2, PSA 131.58, QED 0.24
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CNS(=O)(=O)c1ccccc1)CCn1cc2c2ccccc21
InChIKey: ADVDNJCNXOTAHZ-NRFANRHFSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 580.67, ALogP 3.93, HBA 7, HBD 2, PSA 111.43, QED 0.31
Compound (SMILES): NC[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: JPLUPRIZLHXUPQ-INIZCTEOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 440.5, ALogP 2.91, HBA 6, HBD 2, PSA 91.28, QED 0.45
Compound (SMILES): O=c1oc2ccccc2c(O)c1CCCN(Cc1ccccc1)c1ccccc1
InChIKey: ZMFRGKSKAUYBMV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 385.46, ALogP 5.14, HBA 4, HBD 1, PSA 53.68, QED 0.45
Compound (SMILES): O=c1oc2ccccc2c(O)c1CCCSc1ccccc1
InChIKey: ONACQMPFVRKDHO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 312.39, ALogP 4.22, HBA 4, HBD 1, PSA 50.44, QED 0.44
Compound (SMILES): CC(=O)O[C@H]1CC2[C@](C)(CC[C@H](O)[C@@]2(C)CO)C2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@@]21C
InChIKey: VEVRHRCWDFOGJW-GRVBYABHSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 499.56, ALogP 2.61, HBA 9, HBD 3, PSA 139.32, QED 0.54
Compound (SMILES): CN(C)C(=O)c1cnc2c(c(C(C)(C)C)nn2C)c1NCCCN1CCN(c2ccccc2OCC(F)(F)F)CC1
InChIKey: KGQVWTUDJMKFST-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 575.68, ALogP 4.53, HBA 8, HBD 1, PSA 78.76, QED 0.38
Compound (SMILES): NCCCNCCCCNCCC(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
InChIKey: SJLRBGDPTALRDM-QFIPXVFZSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Antagonist activity at rat GluK1 receptor expressed in Xenopus oocytes at membrane potential -60 mV by two-electrode voltage-clamp electrophysiology assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 565.72, ALogP -0.9, HBA 9, HBD 9, PSA 220.93, QED 0.07
Compound (SMILES): O=C(CCN1CCOCC1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN3CCOCC3)ccc1-2
InChIKey: JPPMRLYEYOUCDF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 492.58, ALogP 2.22, HBA 7, HBD 2, PSA 100.21, QED 0.5
Compound (SMILES): C[C@H](CS)C(=O)N1C[C@@H](NC(=O)C(CS)Cc2ccccc2)C[C@H]1C(=O)O
InChIKey: BVEZVWDJQNJONB-YWQJXVSHSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibition against angiotensin converting enzyme (ACE)
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 410.56, ALogP 1.51, HBA 5, HBD 4, PSA 86.71, QED 0.49
Compound (SMILES): O=C1Nc2ccc(C(=O)O)cc2/C1=C/c1cc2c([nH]1)CCCC2
InChIKey: CKNQIKAQBWDTIP-ZROIWOOFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Evaluated for inhibitory activity towards tyrosine kinase Vascular endothelial growth factor receptor 2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 308.34, ALogP 3.08, HBA 2, HBD 3, PSA 82.19, QED 0.75
Compound (SMILES): CSc1nc(N)nc(SCCN2CCOCC2)n1
InChIKey: JOTXSERLGANNBC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human HSP90alpha assessed as 2D1H-15N chemical shift perturbation by NMR spectroscopy
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 287.41, ALogP 0.6, HBA 8, HBD 1, PSA 77.16, QED 0.79
Compound (SMILES): CN(C(=N)Nc1cccc2ccccc12)c1cccc2ccccc12
InChIKey: GBJIYOPYKJFUKO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 325.42, ALogP 5.48, HBA 1, HBD 2, PSA 39.12, QED 0.38
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CN1CCOCC1)CCn1cc2c2ccccc21
InChIKey: CLHMTFQYMLYQME-FQEVSTJZSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 510.59, ALogP 3.28, HBA 7, HBD 1, PSA 77.73, QED 0.42
Compound (SMILES): CS(=O)(=O)N[C@H](Cc1cccs1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: MRAGOGINUXYQRY-GOEBONIOSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human Calpain-I receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 380.49, ALogP 1.13, HBA 5, HBD 2, PSA 92.34, QED 0.64
Compound (SMILES): CS(=O)(=O)N[C@H](CSCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: ZWWFTIUCCNWEGY-RBUKOAKNSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human Calpain-I receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 420.56, ALogP 1.76, HBA 5, HBD 2, PSA 92.34, QED 0.54
Compound (SMILES): CN(C(=N)Nc1cccc2ccccc12)c1cccc([N+](=O)[O-])c1
InChIKey: QGLLFQOAATWHPF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 320.35, ALogP 4.23, HBA 3, HBD 2, PSA 82.26, QED 0.33
Compound (SMILES): N=C(Nc1cccc2ccccc12)N(c1ccccc1)c1cccc2ccccc12
InChIKey: AIZFGWJGKJYQFH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 7930 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.49, ALogP 7.18, HBA 1, HBD 2, PSA 39.12, QED 0.25
Compound (SMILES): OCCCCCc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: YUYJVWMDBVJKPA-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 271.32, ALogP 2.47, HBA 4, HBD 3, PSA 82.03, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2ccc(C(=O)N(C)C)cn2)CC1
InChIKey: XXNSNZACAFYZLQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 397.52, ALogP 2.42, HBA 6, HBD 1, PSA 60.94, QED 0.69
Compound (SMILES): COc1cc(F)ccc1N1CCN(CCCNc2c(C(=O)N(C)C)c[nH]c3ccn[n+]2-3)CC1
InChIKey: LGXAYBNNXNQCIM-UHFFFAOYSA-O
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 456.55, ALogP 1.6, HBA 6, HBD 2, PSA 80.61, QED 0.4
Compound (SMILES): Cc1nn(C)c2ncc(C(=O)N(C)C)c(NCCCN3CCN(c4ccc(F)cc4-c4ncco4)CC3)c12
InChIKey: FPZDPICFUSMQDJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 520.61, ALogP 3.4, HBA 9, HBD 1, PSA 95.56, QED 0.35
Compound (SMILES): O=C(CCN1CCN(Cc2ccccc2)CC1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN3CCN(Cc4ccccc4)CC3)ccc1-2
InChIKey: JOBCIGYIYJEURT-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 670.86, ALogP 5.19, HBA 7, HBD 2, PSA 88.23, QED 0.19
Compound (SMILES): O=C(CCN1CCN(c2ccccc2)CC1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN3CCN(c4ccccc4)CC3)ccc1-2
InChIKey: ZNBINDDZICZOBG-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 642.8, ALogP 5.2, HBA 7, HBD 2, PSA 88.23, QED 0.22
Compound (SMILES): CCN1CCN(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CCN4CCN(CC)CC4)ccc2-3)CC1
InChIKey: SMCQJSDVVTUSBX-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 546.72, ALogP 2.83, HBA 7, HBD 2, PSA 88.23, QED 0.4
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=C\c1cc2c([nH]1)CCCC2
InChIKey: FZYFCOVGBMTUON-DHDCSXOGSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Evaluated for inhibitory activity towards tyrosine kinase Vascular endothelial growth factor receptor 2
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 294.35, ALogP 3.39, HBA 2, HBD 2, PSA 54.12, QED 0.83
Compound (SMILES): O=C(O)CCCCCCNC(=O)C(CS)Cc1ccccc1
InChIKey: KJVKOEVEFLXJES-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition against neutral endopeptidase 24.11 (NEP) in rat kidney cortex membrane
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 323.46, ALogP 2.93, HBA 3, HBD 3, PSA 66.4, QED 0.43
Compound (SMILES): O=C(O)Cc1c2ccccc2n2c1[nH]c(=O)c1ccccc12
InChIKey: INSBKYCYLCEBOD-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of Zea mays CK2alpha
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 292.29, ALogP 2.56, HBA 3, HBD 2, PSA 74.57, QED 0.6
Compound (SMILES): CNC(=O)O/N=C/C(C)(C)SC
InChIKey: QGLZXHRNAYXIBU-WEVVVXLNSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 190.27, ALogP 1.47, HBA 4, HBD 1, PSA 50.69, QED 0.42
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(N2CCC(c3ccccc3)CC2)cc1
InChIKey: ULOTXPTWJAUGGE-MHZLTWQESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human Matrix metalloprotease-3
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 503.62, ALogP 4.53, HBA 4, HBD 3, PSA 102.5, QED 0.33
Compound (SMILES): CC(C)C[C@@H](NS(C)(=O)=O)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: HDCRFJSGYYLECM-LSDHHAIUSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human Calpain-I receptor
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 340.45, ALogP 0.88, HBA 4, HBD 2, PSA 92.34, QED 0.65
Compound (SMILES): CS(=O)(=O)N[C@H](CS(=O)(=O)Cc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: KZFZIXVKSRQGOA-RBUKOAKNSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human Calpain-I receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 452.55, ALogP 0.45, HBA 6, HBD 2, PSA 126.48, QED 0.48
Compound (SMILES): CCN(C(=N)Nc1cccc2ccccc12)c1cccc2ccccc12
InChIKey: JQPVXXXCMHGFNT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 339.44, ALogP 5.87, HBA 1, HBD 2, PSA 39.12, QED 0.36
Compound (SMILES): CC1CCN(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CCN4CCC(C)CC4)ccc2-3)CC1
InChIKey: BNOAEPGSXRQEOI-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 516.69, ALogP 5.02, HBA 5, HBD 2, PSA 81.75, QED 0.44
Compound (SMILES): C#CCCCOCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: PLIZATYBBWQRCS-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against rat histamine H3 receptor
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 192.26, ALogP 1.77, HBA 2, HBD 1, PSA 37.91, QED 0.53
Compound (SMILES): CC1CCCCN1CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN3CCCCC3C)ccc1-2
InChIKey: WLRLTOOAYKMFCQ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 516.69, ALogP 5.3, HBA 5, HBD 2, PSA 81.75, QED 0.42
Compound (SMILES): CCCCCCCCC[C@]1(c2ccncc2)CCC(=O)NC1=O
InChIKey: SUYHSALFGXTCQO-LJQANCHMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 in human placenta
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 316.45, ALogP 3.9, HBA 3, HBD 1, PSA 59.06, QED 0.56
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)O2
InChIKey: IXQQMWIAXLMOHP-NTFDOXNWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter (DAT) in monkey caudate-putamen.
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 388.41, ALogP 4.18, HBA 4, HBD 0, PSA 44.76, QED 0.72
Compound (SMILES): CCN(C(=N)N(C)c1cccc2ccccc12)c1cccc2ccccc12
InChIKey: RDCJPLQUXNGHAL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 8480 nM (pChEMBL 5.070000171661377)
Descriptors: MW 353.47, ALogP 5.89, HBA 1, HBD 1, PSA 30.33, QED 0.37
Compound (SMILES): CCc1cccc(N(CC)C(=N)Nc2cccc3ccccc23)c1
InChIKey: SRNKBLLOXBRIAX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 317.44, ALogP 5.28, HBA 1, HBD 2, PSA 39.12, QED 0.51
Compound (SMILES): N=C(NCc1ccccc1)Nc1cccc2ccccc12
InChIKey: OVGFPYRBDZWMJI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 275.36, ALogP 3.98, HBA 1, HBD 3, PSA 47.91, QED 0.5
Compound (SMILES): CN(C(=N)Nc1cccc2cc3ccccc3cc12)c1cccc2ccccc12
InChIKey: IZEUFSOAAACXPC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 375.48, ALogP 6.63, HBA 1, HBD 2, PSA 39.12, QED 0.21
Compound (SMILES): C/C(=C/c1cc(C(=O)O)no1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: QEPKCGNDCFSACX-RAXLEYEMSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: In vitro binding affinity for Retinoid X receptor RXR alpha
Measurement: Kd = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 339.44, ALogP 5.28, HBA 3, HBD 1, PSA 63.33, QED 0.83
Compound (SMILES): COC(=O)CC(c1ccc(OC)c(OC)c1)N1C(=O)c2ccccc2C1=O
InChIKey: GHTLZEXBRLQMFS-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNF-alpha production in LPS stimulated human PBMCs
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 369.37, ALogP 2.6, HBA 6, HBD 0, PSA 82.14, QED 0.58
Compound (SMILES): OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1
InChIKey: HNKDAQNYMJNLCC-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity by displacement to human cloned 5-hydroxytryptamine 1D receptor in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 462.57, ALogP 3.61, HBA 6, HBD 3, PSA 82, QED 0.35
Compound (SMILES): O=c1c(CCCO)c(O)oc2ccccc12
InChIKey: XPOWFJMFASFANJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 220.22, ALogP 1.42, HBA 4, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): Oc1nc2cc3cc(OCCCc4nnn[nH]4)ccc3[nH]c-2n1
InChIKey: VHMRDRDPCZRGKM-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.31, ALogP 1.29, HBA 7, HBD 3, PSA 125.49, QED 0.47
Compound (SMILES): N#CCCCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: KFSAKYNUCNHODJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 282.3, ALogP 2.84, HBA 5, HBD 2, PSA 94.82, QED 0.7
Compound (SMILES): CO[C@H]1c2c(cc(-c3cccnc3)oc2=O)O[C@@]2(C)C1[C@@]1(C)CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)C1C[C@@H]2OC(C)=O
InChIKey: DQWNWMYCJXNGFC-SDOPBLCESA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 597.66, ALogP 4.41, HBA 11, HBD 0, PSA 140.46, QED 0.35
Compound (SMILES): CC(=O)O[C@H]1CC2[C@](C)(CC[C@@H]3OC(c4ccccc4)OC[C@@]23C)C2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@@]21C
InChIKey: COSHMZXPGWKTFR-GWAIOAOBSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 587.67, ALogP 5.37, HBA 9, HBD 1, PSA 117.32, QED 0.4
Compound (SMILES): CCCCCOCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: NUMBAUNTQNULKR-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against rat histamine H3 receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 196.29, ALogP 2.55, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): CS(=O)(=O)N[C@H](CCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: BESWNABRBDWUIP-RBUKOAKNSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human Calpain-I receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 388.49, ALogP 1.46, HBA 4, HBD 2, PSA 92.34, QED 0.6
Compound (SMILES): CN(C(=N)N(C)c1cccc2ccccc12)c1cccc2ccccc12
InChIKey: SEBJCZLKPBAXBL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 339.44, ALogP 5.5, HBA 1, HBD 1, PSA 30.33, QED 0.39
Compound (SMILES): Cc1cccc(NC(=N)Nc2cccc3ccccc23)c1
InChIKey: YCQKWENFPVYRAJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 275.36, ALogP 4.61, HBA 1, HBD 3, PSA 47.91, QED 0.47
Compound (SMILES): CN(C(=N)Nc1cccc2ccccc12)c1cccc(N)c1
InChIKey: MIDAOHRZPPDQLK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 290.37, ALogP 3.91, HBA 2, HBD 3, PSA 65.14, QED 0.38
Compound (SMILES): N#Cc1cccc(OCCCc2c(O)c3ccccc3oc2=O)c1
InChIKey: ZLSNKTCBGPUFEX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 321.33, ALogP 3.38, HBA 5, HBD 1, PSA 83.46, QED 0.58
Compound (SMILES): N=C(Nc1cccc2ccccc12)N1CCCCC1
InChIKey: OHCRSZLMMCXURW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 253.35, ALogP 3.67, HBA 1, HBD 2, PSA 39.12, QED 0.6
Compound (SMILES): CN(Cc1ccccc1)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@H]1F
InChIKey: UDCHGILOZYGNHW-RSXGOPAZSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 446.57, ALogP 4.23, HBA 5, HBD 1, PSA 52.98, QED 0.44
Compound (SMILES): N#CCCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: SQQQFLSWQVAOHA-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 268.28, ALogP 2.45, HBA 5, HBD 2, PSA 94.82, QED 0.71
Compound (SMILES): Cc1noc2ncc(C(=O)N(C)C)c(NCCCN3CCN(c4ccccc4OCC(F)(F)F)CC3)c12
InChIKey: ZRJVAAUGVXMZKM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 520.56, ALogP 3.8, HBA 8, HBD 1, PSA 86.97, QED 0.43
Compound (SMILES): COc1cc(F)ccc1N1CCN(CCCNc2c(C(=O)N(C)C)cnc3c2c(C)nn3C)CC1
InChIKey: JEHYIUUKVDHKND-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 483.59, ALogP 2.75, HBA 8, HBD 1, PSA 78.76, QED 0.49
Compound (SMILES): CCCCCCOCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: UBKDBZOZDHJNMJ-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against rat histamine H3 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 210.32, ALogP 2.94, HBA 2, HBD 1, PSA 37.91, QED 0.64
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O
InChIKey: MBNGWHIJMBWFHU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by EROD assay
Measurement: IC50 = 2437 nM (pChEMBL 5.610000133514404)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): O=C[C@H](Cc1ccccc1)NC(=O)[C@@H](COCc1ccccc1)NS(=O)(=O)c1cccs1
InChIKey: LFTKRPRIIZDTJY-LEWJYISDSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human Calpain-I receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 472.59, ALogP 2.54, HBA 6, HBD 2, PSA 101.57, QED 0.39
Compound (SMILES): CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: XJPDKOSJXFJJJW-ZWKOTPCHSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human Calpain-I receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 374.46, ALogP 1.07, HBA 4, HBD 2, PSA 92.34, QED 0.64