lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CNC(=O)[C@@](O)(CCl)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: QFNLXDJMTVIEPJ-HQAVLPSESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 733.35, ALogP 3.52, HBA 8, HBD 7, PSA 194.77, QED 0.11
Compound (SMILES): CC(C)CNC(=O)[C@@](O)(CN=[N+]=[N-])C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: KZMPTUHLGLXWJS-HQAVLPSESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 739.92, ALogP 3.59, HBA 9, HBD 7, PSA 243.53, QED 0.06
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)[C@H]3CCCC4(C3)OCCO4)cc2)cc1
InChIKey: KVNBSMBKXVJFRN-RXVVDRJESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory concentration against Matrix metalloprotease-13
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 461.54, ALogP 3.03, HBA 6, HBD 2, PSA 111.16, QED 0.65
Compound (SMILES): CC(C)CNC(=O)[C@@](O)(CN)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: LWGNWBAQJGRCGM-HQAVLPSESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 713.92, ALogP 2.24, HBA 9, HBD 8, PSA 220.79, QED 0.11
Compound (SMILES): COc1cccc2c1CCC1CN(CCn3c(=O)[nH]c4ccsc4c3=O)CC21
InChIKey: CAEZRWQRXPFXAO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 397.5, ALogP 2.42, HBA 6, HBD 1, PSA 67.33, QED 0.73
Compound (SMILES): CC(C)Cn1c2ccccc2c2cc(NC(=O)CCN3CCCC3)ncc21
InChIKey: SMRVFXWCFCCDDO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using 125[I]-PYY as radioligand
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 364.49, ALogP 4.27, HBA 4, HBD 1, PSA 50.16, QED 0.71
Compound (SMILES): C[C@H](NC(=O)C[C@H](CC(=O)O)C(=O)O)[C@@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)c(F)c1
InChIKey: NBRLADMQSZWKGO-SAWYMBPVSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibitory activity against HepG2 Squalene Synthase (SQS)
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 546.42, ALogP 6.2, HBA 3, HBD 3, PSA 103.7, QED 0.27
Compound (SMILES): OC[C@@H]1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccccc2)cc1)C3
InChIKey: HMYQAZJCQGMLQI-FCRPVWAHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA reuptake at dopamine transporter from rat brain
Measurement: Ki = 1298 nM (pChEMBL 5.889999866485596)
Descriptors: MW 359.51, ALogP 4.85, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1c[nH]c2ccccc12
InChIKey: VMOOLVSJTUFXQU-UIUQJESISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 524.62, ALogP 3.13, HBA 4, HBD 3, PSA 105.74, QED 0.33
Compound (SMILES): CN1C[C@@H](c2cccc(OCc3ccc4ccccc4n3)c2)OC1=O
InChIKey: CJBINGOMISUGEU-IBGZPJMESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Ability to inhibit 5-lipoxygenase in guinea pig
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 334.38, ALogP 3.94, HBA 4, HBD 0, PSA 51.66, QED 0.73
Compound (SMILES): F[C@@H]1CN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC[C@@H]1NCc1ccccc1C(F)(F)F
InChIKey: XMNHYMRSXOCEGF-NOZRDPDXSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 500.54, ALogP 4.9, HBA 5, HBD 2, PSA 61.77, QED 0.34
Compound (SMILES): CN(Cc1ccccc1C(F)(F)F)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@H]1F
InChIKey: UFYHSHPKWNIZHL-RSXGOPAZSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 514.57, ALogP 5.24, HBA 5, HBD 1, PSA 52.98, QED 0.33
Compound (SMILES): CC(=O)O[C@H]1CC2CC1CN2C
InChIKey: QDLIBTCSVUNEMX-HACHORDNSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of [3H]QNB binding to Muscarinic acetylcholine receptor M1 transfected with CHO cell
Measurement: Ki = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 169.22, ALogP 0.64, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): CC(=O)O[C@@H]1CC2CC1N(Cc1ccccc1)C2
InChIKey: XFDLNDUXOKYOCU-YMAMQOFZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of [3H]QNB binding to Muscarinic acetylcholine receptor M1 transfected with CHO cell
Measurement: Ki = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 245.32, ALogP 2.21, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CN1CC2CC1C[C@@H]2OC(=O)C(C)(c1ccccc1)c1ccccc1
InChIKey: GVNGZGPVJXWAOP-GQOXECLESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of [3H]QNB binding to Muscarinic acetylcholine receptor M1 transfected with CHO cell
Measurement: Ki = 0.876 nM (pChEMBL 9.0600004196167)
Descriptors: MW 335.45, ALogP 3.63, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CN1CC2CC1[C@H](OC(=O)C(C)(c1ccccc1)c1ccccc1)C2
InChIKey: VERXRKORTGMYCE-RRWXTXHCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of [3H]QNB binding to Muscarinic acetylcholine receptor M1 transfected with CHO cell
Measurement: Ki = 5.31 nM (pChEMBL 8.279999732971191)
Descriptors: MW 335.45, ALogP 3.63, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COc1ccc([S@+]([O-])c2ccc(C(C#N)C3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: UXBPYISKBNGZMG-VALFACCDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against Muscarinic acetylcholine receptor M1
Measurement: Ki = 136.3 nM (pChEMBL 6.869999885559082)
Descriptors: MW 436.62, ALogP 5.51, HBA 4, HBD 0, PSA 59.32, QED 0.56
Compound (SMILES): COc1ccc([S@+]([O-])c2ccc(C(=O)C3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: GTJOIOQFIDFYOI-SSEXGKCCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against Muscarinic acetylcholine receptor M1
Measurement: Ki = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 425.59, ALogP 5.09, HBA 4, HBD 0, PSA 52.6, QED 0.48
Compound (SMILES): C=C(c1ccc([S@+]([O-])c2ccc(OC)cc2)cc1)C1CCN(C2CCCCC2)CC1
InChIKey: OLZRBZLJTKELRL-PMERELPUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against Muscarinic acetylcholine receptor M1
Measurement: Ki = 2.14 nM (pChEMBL 8.670000076293945)
Descriptors: MW 423.62, ALogP 5.92, HBA 3, HBD 0, PSA 35.53, QED 0.54
Compound (SMILES): CN(C)c1ccc(N2C(=O)C[C@@H]3[C@@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)CCCN3C2=O)cc1
InChIKey: JJJPQHYVLGYMSL-GMQQYTKMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in rat pancreas
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 588.71, ALogP 4.18, HBA 6, HBD 3, PSA 127.08, QED 0.38
Compound (SMILES): Cc1ccccc1N1C(=O)C[C@@H]2[C@@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C1=O
InChIKey: VXGAMVOEHDRISN-KYPHJKQUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in rat pancreas
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 559.67, ALogP 4.42, HBA 5, HBD 3, PSA 123.84, QED 0.41
Compound (SMILES): CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)C[C@@H]2[C@@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C1=O
InChIKey: LQQGALPXKQVHIU-FKWFRFQNSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in rat pancreas
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 645.76, ALogP 4.08, HBA 7, HBD 3, PSA 150.14, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(c3cccc4ccccc34)C(=O)C[C@@H]12
InChIKey: ZILYTDLSNXITMI-QQJNOOCOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 595.7, ALogP 5.26, HBA 5, HBD 3, PSA 123.84, QED 0.28
Compound (SMILES): CC[C@@H](C)N1c2ncccc2NC(=O)c2cccnc21
InChIKey: WTPGHAXAGHEICW-SNVBAGLBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 268.32, ALogP 2.98, HBA 4, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](NC(=O)CCc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: HSEUREIITKFFDC-GVZGATEGSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 1.
Measurement: IC50 = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 1644.98
Compound (SMILES): N[C@@H](C(=O)O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1ccccc1
InChIKey: IFLWVSHRWAIVQF-UTINFBMNSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Binding affinity towards metabotropic glutamate receptor mGluR1
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 235.24, ALogP 0.51, HBA 3, HBD 3, PSA 100.62, QED 0.71
Compound (SMILES): CC(C)COC(=O)CNC(=O)[C@@H](Cc1ccccc1)CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: MQZOZIODQPLFRF-SSLSWHBASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Tested for binding affinity towards mu receptor in presence of [3H]NAL radioligand
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 480.65, ALogP 4.17, HBA 5, HBD 2, PSA 78.87, QED 0.5
Compound (SMILES): CC(=O)N[C@H](C(=O)NCCCC[C@H](NC(=O)c1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1)[C@@H](C)O
InChIKey: QYVYYOAHLLBKSI-MYNQUMAJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Tested for inhibition against [3H]-SP (substance P) (1 nM) binding to NK1 receptor in guinea pig lung membranes
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 682.82, ALogP 2.82, HBA 6, HBD 6, PSA 172.73, QED 0.09
Compound (SMILES): CC1(C)OC[C@H]([C@@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)O1
InChIKey: IVPPTWCRAFCOFJ-RTBURBONSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 505.47, ALogP 3.52, HBA 8, HBD 1, PSA 111.6, QED 0.31
Compound (SMILES): CC(C)Cc1nc(-c2ccccc2)cn2c(CC(=O)N[C@@H](CC3CCCCC3)[C@H](O)C3CCCCC3)nnc12
InChIKey: UKGMHHVMMOSXJJ-SUYBVONHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for their ability to inhibit human renin incubated with human angiotensinogen
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 531.75, ALogP 5.93, HBA 6, HBD 2, PSA 92.41, QED 0.34
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)N1CCC([C@H](C)NC(=O)[C@H](C)N)=CC(Cc2ccccc2)C1)C(C)C)C(C)C
InChIKey: AAROLUGLGDXGEZ-MUOUBGKBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant was determined against HIV-1 protease
Measurement: Ki = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 585.79, ALogP 2.17, HBA 7, HBD 4, PSA 142.86, QED 0.21
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KNHCBYMGWWTGSO-KFIZHRIMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]BH-CCK-8 binding to Cholecystokinin type A receptor of rat pancreatic tissue
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 840.98, ALogP 3.9, HBA 8, HBD 8, PSA 254.15, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN1CC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc2ccccc2)C1=O)C(N)=O
InChIKey: IUDPNRQJXICGDY-CJUXQNHXSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52500
Assay: In vitro binding affinity against bombesin / GRP receptors on rat pancreatic acini.
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 1053.24
Compound (SMILES): O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C[C@H](c1ccccc1)C(F)(F)F)N1CCCC1
InChIKey: DDKFVJXTUSAVAA-YRPNKDGESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 422.49, ALogP 4.5, HBA 2, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: MBFPGOMXVAUTEP-KGZCCBEGSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Inhibition of [125I]glucagon binding towards Glucagon receptor
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 3404.77
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: PSHWUKAXGHEOPB-YSKLCRSUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Inhibition of [125I]glucagon binding towards Glucagon receptor
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 3328.68
Compound (SMILES): CC[C@H]1NC[C@H](O)[C@@H]1O
InChIKey: DPKVFORGPDPGQG-NGJCXOISSA-N
Target: Glucoamylase (SINGLE PROTEIN), Aspergillus niger
UniProt: P69328
Assay: Inhibitory activity towards Alpha-glucosidase from Aspergillus niger (amyloglucosidase)
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 131.18, ALogP -0.91, HBA 3, HBD 3, PSA 52.49, QED 0.43
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(C)=O)C[S@+]([O-])[C@H]12
InChIKey: NNIUGIKAJGEYIP-UDWROGOWSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 359.4, ALogP 0.09, HBA 7, HBD 0, PSA 105.2, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: QHSSQFJZPOJIOL-CDTAUBPISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV protease, using a peptide hydrolysis assay
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 559.71, ALogP 3.46, HBA 6, HBD 5, PSA 119.92, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(O)c1ccccc1
InChIKey: DVQJSJPUAWVJNQ-CWBCXPFJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV protease, using a peptide hydrolysis assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 575.71, ALogP 2.95, HBA 7, HBD 6, PSA 140.15, QED 0.21
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCO)[C@H](C)c2ccccc2)c1
InChIKey: BGPBPVLKKWKESV-AIPIOJKYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase DHFR in rat liver
Measurement: IC50 = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 439.95, ALogP 4.58, HBA 7, HBD 3, PSA 126.01, QED 0.35
Compound (SMILES): CC[C@@H]1Cc2c(ccc(O)c2O)[C@H](CN)O1
InChIKey: YNUUJSAVGPCWBG-HQJQHLMTSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity using [125 I] SCH 23982 radioligand competitive binding assay on dopamine receptor D1
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 223.27, ALogP 1.45, HBA 4, HBD 3, PSA 75.71, QED 0.66
Compound (SMILES): OC[C@@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: CLVUFWXGNIFGNC-BIVRFLNRSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibitory activity measured against alpha-glucosidase of rice by colorimetric assay using the D-glucose oxidase-peroxidase method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 193.2, ALogP -3.61, HBA 6, HBD 6, PSA 113.18, QED 0.27
Compound (SMILES): CC(C)CC(CC(=O)NO)C(=O)N[C@H]1CCCCNCCCCCNC1=O
InChIKey: BTSJEUPBWNYSTE-LYKKTTPLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of semi-purified human lung fibroblast collagenase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 384.52, ALogP 1.09, HBA 5, HBD 5, PSA 119.56, QED 0.35
Compound (SMILES): Cc1ccccc1[C@H]1CC[C@@H](C(=O)O)N1C(=O)CNC(=O)[C@@H](S)Cc1ccc(O)cc1
InChIKey: ORFNPOYNWDWXEI-AABGKKOBSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of neutral endopeptidase
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 442.54, ALogP 2.47, HBA 5, HBD 4, PSA 106.94, QED 0.49
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CNC4=C(Cl)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1c(C(F)(F)F)cccc1C(F)(F)F
InChIKey: FIRKCWVDFVAVJO-QNLPRMKJSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant steroid 5-alpha-reductase type I
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 562.98, ALogP 7.14, HBA 3, HBD 2, PSA 58.2, QED 0.38
Compound (SMILES): COC(=O)[C@H]1C2C(=O)CC(C[C@H]1c1ccc(Cl)c(Cl)c1)N2C
InChIKey: PFDGXJOTTDWOFC-DZKFTUMYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 342.22, ALogP 2.91, HBA 4, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIKey: DPCJFQJLMIPXPT-MFKCLSPESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNF-alpha release in human whole blood
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 532.64, ALogP 1.72, HBA 7, HBD 6, PSA 166.09, QED 0.25
Compound (SMILES): CCCCCCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)cc2c1O[C@@H](C)C2
InChIKey: SHWNENMUVQNYBC-RDJZCZTQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using as [3H]-spiperone radioligand.
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 423.58, ALogP 2.43, HBA 5, HBD 2, PSA 101.73, QED 0.59
Compound (SMILES): CCCCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)cc2c1O[C@H](C)C2
InChIKey: ITVVMWXAZTUXIL-HIFRSBDPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using as [3H]-spiperone radioligand.
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 395.53, ALogP 1.65, HBA 5, HBD 2, PSA 101.73, QED 0.73
Compound (SMILES): CCCCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)cc2c1O[C@@H](C)C2
InChIKey: ITVVMWXAZTUXIL-ZFWWWQNUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using as [3H]-spiperone radioligand.
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 395.53, ALogP 1.65, HBA 5, HBD 2, PSA 101.73, QED 0.73
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)cc2c1O[C@@H](C)C2
InChIKey: KYDXJSDWCPSSJZ-AAEUAGOBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using as [3H]-spiperone radioligand.
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 367.47, ALogP 0.87, HBA 5, HBD 2, PSA 101.73, QED 0.8
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)cc2c1O[C@H](C)C2
InChIKey: KYDXJSDWCPSSJZ-YPMHNXCESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using as [3H]-spiperone radioligand.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 367.47, ALogP 0.87, HBA 5, HBD 2, PSA 101.73, QED 0.8
Compound (SMILES): CCCCCCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChIKey: ARSAADUCGPEJRE-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using as [3H]-spiperone radioligand.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 397.54, ALogP 2.12, HBA 5, HBD 2, PSA 101.73, QED 0.59
Compound (SMILES): CCCCn1ccc(-c2c(CO)c(CO)cc3cc(OC)c(OC)cc23)cc1=O
InChIKey: GLQDANQNRADIEB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition in vitro of Phosphodiesterase 5 isolated from guinea pig lung
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.47, ALogP 3.47, HBA 6, HBD 2, PSA 80.92, QED 0.61
Compound (SMILES): CC(C)OC(=O)[C@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc12
InChIKey: NQXSBCTYTMQGGJ-IYGIBWMDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested for inhibition of renin from human
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 689.85, ALogP 3.47, HBA 8, HBD 4, PSA 162.95, QED 0.18
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CCP(=O)(O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O
InChIKey: QLXCQCDAJMULKF-ZJZGAYNASA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of bacterial collagenase from corynebacterium rathaii
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 603.66, ALogP 1.12, HBA 6, HBD 4, PSA 165.22, QED 0.37
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)CCP(=O)(O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O
InChIKey: HAWAHDQDHJCHTN-JHWWHNMOSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of bacterial collagenase from corynebacterium rathaii
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 632.66, ALogP -0.55, HBA 7, HBD 5, PSA 194.32, QED 0.27
Compound (SMILES): COC(=O)[C@@H]1CSSC[C@H](NC(C)=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)P(=O)(O)CCC(=O)N2CCC[C@H]2C(=O)N1
InChIKey: QHITXSQLMRRZHM-KEOOTSPTSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of bacterial collagenase from corynebacterium rathaii
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 711.8, ALogP 0.87, HBA 10, HBD 4, PSA 191.52, QED 0.2
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNCCP(=O)(O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: SYZYBPFCQPDGMW-QKDODKLFSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of bacterial collagenase from corynebacterium rathaii
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 630.68, ALogP 3.09, HBA 7, HBD 5, PSA 174.37, QED 0.13
Compound (SMILES): O=C1NCC(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)P(=O)(O)CCC(=O)N2CCC[C@@H]12
InChIKey: WWVYHOZPLNPDKK-FHWLQOOXSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of bacterial collagenase from corynebacterium rathaii
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 490.5, ALogP 0.44, HBA 5, HBD 3, PSA 136.12, QED 0.52
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CCP(=O)(O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O
InChIKey: INNDWTGRSLTGTP-KEOOTSPTSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of bacterial collagenase from corynebacterium rathaii
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 633.68, ALogP 0.48, HBA 7, HBD 5, PSA 185.45, QED 0.28
Compound (SMILES): Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCC[C@]23CCN1C/C=C/I
InChIKey: QPBQHWRLVDNKCB-KRTMNNNLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 in guinea pig brain membranes using [3H]naltrindole as radioligand
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 409.31, ALogP 4.4, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]([C@@H](C)c2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: FQFBNLDALWFUQC-ZPJCUPGXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Decrease in frog skin reflectivity (metabotropic activity).
Measurement: EC50 = 6.25 nM (pChEMBL 8.199999809265137)
Descriptors: MW 1038.22
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1C[S+]([O-])C[C@H]1C#N
InChIKey: RRQNWILIXWSHFX-CDKBEWALSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Dipeptidyl peptidase IV
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 243.33, ALogP -0.2, HBA 4, HBD 1, PSA 93.18, QED 0.69
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)c1ccccc1
InChIKey: YWFIQEKJSAXXQX-PEXBFVLGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Decrease in frog skin reflectivity (metabotropic activity).
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1678.94
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@H]([C@@H](C)c2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: MCTYNMAXUZDSBU-KSQLBYHPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Decrease in frog skin reflectivity (metabotropic activity).
Measurement: EC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 1038.22
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCC[C@@H]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: XOIQEUVHGSXNQC-URYJJRPLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease was determined
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 594.75, ALogP 3.36, HBA 6, HBD 5, PSA 159.85, QED 0.24
Compound (SMILES): C[C@@H](N)Cn1ccc2cc(F)c(F)cc21
InChIKey: MYZDBEVPJGKIQS-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor using displacement of [3H]5-HT
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 210.23, ALogP 2.27, HBA 2, HBD 1, PSA 30.95, QED 0.81
Compound (SMILES): C[C@@H](N)Cn1ccc2c(Cl)c(F)ccc21
InChIKey: BJHBBPWFHWHWOG-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor using displacement of [3H]5-HT
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 226.68, ALogP 2.78, HBA 2, HBD 1, PSA 30.95, QED 0.84
Compound (SMILES): COc1oc2ccccc2c(=O)c1[C@@H](CC(C)=O)c1ccccc1
InChIKey: KPJFXKVKRXVOLK-INIZCTEOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity measured on human cytochrome P450 2C9 (CYP2C9) enzyme
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 322.36, ALogP 3.91, HBA 4, HBD 0, PSA 56.51, QED 0.71
Compound (SMILES): CO[C@]1(C)C[C@@H](c2ccccc2)c2c(c3ccccc3oc2=O)O1
InChIKey: ZGFASEKBKWVCGP-YWZLYKJASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity was measured on Cytochrome P450 2C9
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.36, ALogP 4.07, HBA 4, HBD 0, PSA 48.67, QED 0.67
Compound (SMILES): CC1(O)C[C@@H](c2ccccc2)c2c(c3ccccc3oc2=O)O1
InChIKey: LSCYDZJASSKSMJ-KTQQKIMGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity was measured on Cytochrome P450 2C9
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.33, ALogP 3.42, HBA 4, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): CC[C@@H](c1ccccc1)c1c(OC)oc2ccccc2c1=O
InChIKey: SUISXDGOTOGLMY-AWEZNQCLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity was measured on Cytochrome P450 2C9
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 294.35, ALogP 4.34, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): C[C@@H](O)C[C@@H](c1ccccc1)c1c(O)oc2ccccc2c1=O
InChIKey: ITRHMRDQFXQTDH-DOMZBBRYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity was measured on Cytochrome P450 2C9
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 310.35, ALogP 3.4, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CC[C@@H](c1ccccc1)c1c(OC)c2ccccc2oc1=O
InChIKey: KPEHKYBVRDXSBF-AWEZNQCLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity was measured on Cytochrome P450 2C9
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 294.35, ALogP 4.34, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): C[C@H](O)C[C@@H](c1ccccc1)c1c(O)oc2ccccc2c1=O
InChIKey: ITRHMRDQFXQTDH-WFASDCNBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity was measured on Cytochrome P450 2C9
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 310.35, ALogP 3.4, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): C[C@@H]1C[C@H](N)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: SRXWNPSUBPQINT-IECVIRLLSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: The compound was tested for the inhibitory activity against alpha-L-Fucosidase in bovine kidney
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 161.2, ALogP -1.56, HBA 4, HBD 4, PSA 86.71, QED 0.35
Compound (SMILES): CCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]([C@H](C)N2CCCC2)C1
InChIKey: MTYYYARFZLUVMG-HNAYVOBHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity to opioid receptor kappa 1 using [3H]U-69593 as radioligand in homogenates of guinea pig brain membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 426.39, ALogP 3.47, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): C[C@H]([C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: NFYHRIITTGWAQV-OXQOHEQNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity to opioid receptor kappa 1 using [3H]U-69593 as radioligand in homogenates of guinea pig brain membranes
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 470.44, ALogP 4.47, HBA 4, HBD 0, PSA 53.09, QED 0.65
Compound (SMILES): C[C@@H]([C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: NFYHRIITTGWAQV-OXJNMPFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity to opioid receptor kappa 1 using [3H]U-69593 as radioligand in homogenates of guinea pig brain membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 470.44, ALogP 4.47, HBA 4, HBD 0, PSA 53.09, QED 0.65
Compound (SMILES): CCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]([C@@H](C)N2CCCC2)C1
InChIKey: MTYYYARFZLUVMG-DNVCBOLYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity to opioid receptor kappa 1 using [3H]U-69593 as radioligand in homogenates of guinea pig brain membranes
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 426.39, ALogP 3.47, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): Cc1cccc2c1OP(=O)(OC[C@H](CO)OCn1cnc3c(O)nc(N)nc31)OC2
InChIKey: ZAYQPAHALAMQRS-SJFYLMLOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.35, ALogP 1.49, HBA 12, HBD 3, PSA 164.07, QED 0.46
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O
InChIKey: JSDRRTOADPPCHY-BULFRSBZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of guinea pig angiotensin I converting enzyme
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 438.52, ALogP 2.57, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): Cc1cccnc1Nc1nc(-c2cccc(C#N)c2)c(-n2ccnc2)s1
InChIKey: CPRZIJNONQTTAX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptors transfected in CHO cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 358.43, ALogP 4.31, HBA 7, HBD 1, PSA 79.42, QED 0.59
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NN1CCC[C@@H]1CO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: IBWROCWYMVFROI-GOSISDBHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration against prostaglandin G/H synthase 1
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 455.94, ALogP 3.33, HBA 6, HBD 2, PSA 83.8, QED 0.6
Compound (SMILES): C[C@H]1O[C@](C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc2NC1=O
InChIKey: QCTDQQNLOPRRMO-PSLIRLAXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for its ability to inhibit HIV-1 Reverse Transcriptase in an in vitro enzyme assay
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 343.73, ALogP 3.87, HBA 2, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): C[C@H]1O[C@](C#CC2CC2)(C(F)(F)F)c2cc(F)ccc2NC1=O
InChIKey: CXFITMZADXBGRR-PSLIRLAXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for its ability to inhibit HIV-1 Reverse Transcriptase in an in vitro enzyme assay
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 327.28, ALogP 3.35, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): CC[C@H]1O[C@](C#CC2CC2)(C(F)(F)F)c2cc(F)ccc2NC1=O
InChIKey: JWYARBMPGCKXJQ-ZBFHGGJFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for its ability to inhibit HIV-1 Reverse Transcriptase in an in vitro enzyme assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 341.3, ALogP 3.74, HBA 2, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): CCN1c2ccc(C)nc2N(C)C(=O)c2cccnc21
InChIKey: JHLAWSKTGVXDEX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro for inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 268.32, ALogP 2.53, HBA 4, HBD 0, PSA 49.33, QED 0.8
Compound (SMILES): CN1C(=O)c2cccnc2N(C2CC2)c2ccc(Cl)nc21
InChIKey: YTCYTNDRJXOROV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro for inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 300.75, ALogP 3.02, HBA 4, HBD 0, PSA 49.33, QED 0.76
Compound (SMILES): CCN1c2cccnc2N(C)C(=O)c2cc(N)cnc21
InChIKey: DDKCEJAJSTYOFA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro for inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 269.31, ALogP 1.81, HBA 5, HBD 1, PSA 75.35, QED 0.85
Compound (SMILES): CCN1c2ncc(Br)cc2C(=O)N(C)c2cccnc21
InChIKey: BJEIQNJCEZCSQI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro for inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 333.19, ALogP 2.99, HBA 4, HBD 0, PSA 49.33, QED 0.81
Compound (SMILES): CN1C(=O)c2cccnc2N(C2CC2)c2ncc(Cl)cc21
InChIKey: QKCJJHXRRACTMK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro for inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 300.75, ALogP 3.02, HBA 4, HBD 0, PSA 49.33, QED 0.81
Compound (SMILES): CCCC1=C[C@@]2(OC)C(=CC1=O)O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C
InChIKey: SLMFJWTXIZCNBN-UBWHGVKJSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitor concentration required to block 50 of the specific [3H]PAF binding to rabbit platelet membranes.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 358.43, ALogP 3.99, HBA 5, HBD 0, PSA 53.99, QED 0.77
Compound (SMILES): CN1C(=O)c2cccnc2N(C2CC2)c2cc(Cl)cnc21
InChIKey: MNNLOWFHFHAOLD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro for inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 300.75, ALogP 3.02, HBA 4, HBD 0, PSA 49.33, QED 0.81
Compound (SMILES): CCN1c2cc(Br)cnc2N(C)C(=O)c2cccnc21
InChIKey: BZBDNNANCZWPOK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro for inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 333.19, ALogP 2.99, HBA 4, HBD 0, PSA 49.33, QED 0.81
Compound (SMILES): CCN1c2cc(C)c(C)nc2N(C)C(=O)c2cccnc21
InChIKey: RNAGXXMTORDUQK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro for inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 282.35, ALogP 2.84, HBA 4, HBD 0, PSA 49.33, QED 0.81
Compound (SMILES): C[C@@](O)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1
InChIKey: JOWTXKLQSINMKI-HOCLYGCPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WMX0
Assay: Pseudo hill coefficient at Muscarinic acetylcholine receptor M1
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 275.35, ALogP 1.53, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): C[C@](O)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1
InChIKey: JOWTXKLQSINMKI-GOEBONIOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WMX0
Assay: Binding affinity against Muscarinic acetylcholine receptor M1 by displacement of [3H]pirenzepine in bovine striatum
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 275.35, ALogP 1.53, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](/C=C/C(=O)N[C@H]1CCCCNC1=O)Cc1ccc(Cl)cc1
InChIKey: ATMHFQDWDFHUDF-UPYVZJKUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro inhibition of [3H]Sar9-substance P binding to Tachykinin receptor 1 in bovine retinal membranes
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 589.96, ALogP 5.4, HBA 3, HBD 2, PSA 78.51, QED 0.34
Compound (SMILES): CC1(c2ccccc2)CC(=O)N(CCCCN2CCN(c3ncccn3)CC2)C1=O.Cl
InChIKey: YDZYHWAFOJBMIM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat corpus striatum by displacing [3H]-spiperone.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 407.52, ALogP 2.1, HBA 6, HBD 0, PSA 69.64, QED 0.52
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)[C@@H]1CCc2ccccc21
InChIKey: AXECOZSOSVNVEZ-DYXWJJEUSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase (NEP) isolated from rabbit kidney
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 408.52, ALogP 3.56, HBA 3, HBD 4, PSA 82.19, QED 0.45
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@H](CC(=O)NO)Cc1ccccc1)c1ccccc1
InChIKey: GLNNVWJESATJTC-IRXDYDNUSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase activity in rabbit kidney with 20 nM [3H]D-Ala2-Leu-enkephalin as substrate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 370.4, ALogP 2.07, HBA 4, HBD 4, PSA 115.73, QED 0.4
Compound (SMILES): O=C(O)C[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)NO)Cc1ccccc1
InChIKey: VBZAORRCTGPSQY-ROUUACIJSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase activity in rabbit kidney with 20 nM [3H]D-Ala2-Leu-enkephalin as substrate
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 384.43, ALogP 1.94, HBA 4, HBD 4, PSA 115.73, QED 0.37
Compound (SMILES): CCCCc1ccc(Nc2nc3c(ncn3[C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]2)cc1
InChIKey: HPXCEMUJBTUFGO-ARFHVFGLSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Compound was tested for its inhibitory activity against HeLa DNA polymerase alpha, Ki values were obtained in the absence of dGTP
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 399.45, ALogP 1.85, HBA 8, HBD 4, PSA 125.29, QED 0.48
Compound (SMILES): O=C1CCCN1CC#CC[C@H]1CCCN1
InChIKey: QUNNKIIZGPBYSY-NSHDSACASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound was evaluated for its binding affinity towards M1 receptor in rat cortex
Measurement: Ki = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 206.29, ALogP 0.75, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C1CCCN1CC#CC[C@H]1CCCCN1
InChIKey: MCBPVVDYNHLGEL-GFCCVEGCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound was evaluated for its binding affinity towards M1 receptor in rat cortex
Measurement: Ki = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 220.32, ALogP 1.14, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): CN1CCCC[C@@H]1CC#CCN1CCCC1=O
InChIKey: QFYLZRHSADPAHY-CYBMUJFWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound was evaluated for its binding affinity towards M1 receptor in rat cortex
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 234.34, ALogP 1.49, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): CN1CCC[C@@H]1CC#CCN1CCCC1=O
InChIKey: FBTVOQXINZWZAL-LBPRGKRZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound was evaluated for its binding affinity towards M1 receptor in rat cortex
Measurement: Ki = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 220.32, ALogP 1.1, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(N=[N+]=[N-])cc2)NC(=O)C(C)(C)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: WXRKRODRLZRAGZ-HSLJZQCHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Binding potency against V1 receptor in rat liver cells
Measurement: Kd = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 1171.42
Compound (SMILES): CCC1(CC)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC1=O
InChIKey: ZCCUGFTVWXCEQR-PISYEIRDSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Binding potency against Vasopressin V1 receptor in rat liver cells.
Measurement: Kd = 2.64 nM (pChEMBL 8.579999923706055)
Descriptors: MW 1203.46
Compound (SMILES): CC(C)Cc1nc(-c2ccccc2)cn2c([C@@H](Cc3cccnc3)C(=O)N[C@H](CC3CCCCC3)C(N)CC(=O)NC(CC(C)C)C(=O)NCc3ccccn3)nnc12
InChIKey: ATLHHAOOYRUXSA-JEWBTKAFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 801.05, ALogP 6.13, HBA 10, HBD 4, PSA 182.18, QED 0.08
Compound (SMILES): CC(C)Cc1nc(-c2ccccc2)cn2c([C@H](Cc3cccnc3)C(=O)N[C@@H](CC3CCCCC3)C(N)CC(=O)NC(CC(C)C)C(=O)NCc3ccccn3)nnc12
InChIKey: ATLHHAOOYRUXSA-SSYFDZPSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 801.05, ALogP 6.13, HBA 10, HBD 4, PSA 182.18, QED 0.08