lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)C(C)C
InChIKey: CTTPVWDRGFVKIF-XOTAGTGESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 777.88, ALogP -4.16, HBA 11, HBD 11, PSA 344.33, QED 0.05
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(C)=O)C(C)C)C(C)C
InChIKey: HYESCYZJIQCTEL-LXTPJMTPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease at pH 6.4, 37 degree C
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 792.89, ALogP -3.47, HBA 12, HBD 10, PSA 327.54, QED 0.05
Compound (SMILES): CCOC(=O)CO[C@@H]1CCC(/C=C(\C)[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]3(O)O[C@H]([C@@H](OC)C[C@@H](C)C/C(C)=C/[C@@H](CC)C(=O)C[C@H](O)[C@H]2C)[C@@H](OC)C[C@H]3C)C[C@H]1OC
InChIKey: PXRNLOCXHLPWMV-ZGDGWZBPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibitory binding activity against human Immunophilin-FK-506 binding protein 12
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 878.11, ALogP 5.06, HBA 14, HBD 2, PSA 193.66, QED 0.17
Compound (SMILES): CCC(CC)N/C=N/c1ccc(-c2c[nH]cn2)cc1.Cl.Cl
InChIKey: QAFLVLNWNQNDSF-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Histamine H2 receptor antagonism on the right atrium of the guinea pig
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 256.35, ALogP 3.51, HBA 2, HBD 2, PSA 53.07, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
InChIKey: XZAZZMPUCLUZOP-PAYJKPSXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 1100.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: XWTJFLQWGRKTRQ-JIYBXTARSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease at pH 6.4, 37 degree C
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 757.93, ALogP -1.5, HBA 11, HBD 9, PSA 284.45, QED 0.05
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(C)C)C(C)C
InChIKey: TUIZVTJDRXUKLY-MWLOVLLCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 650.77, ALogP -1.75, HBA 10, HBD 8, PSA 238.28, QED 0.08
Compound (SMILES): CCCC[C@@H](CN[C@@H](CCCC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: MQPXOVRKKPPKFZ-QYKDHROSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 aspartic proteinase was determined
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 769.99, ALogP -1.79, HBA 10, HBD 12, PSA 325.84, QED 0.02
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OCC(=O)Nc4ccc(F)cc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: AKGRCMBFYBOQOC-LILDRPETSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibitory binding activity against human Immunophilin-FK-506 binding protein 12
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 943.16, ALogP 6.28, HBA 13, HBD 3, PSA 196.46, QED 0.13
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CCc1ccccc1)C[C@H](C)C(=O)O
InChIKey: DVQPRCBYYWFDFC-WEYGHZABSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3 by MCA peptide assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 440.54, ALogP 2.83, HBA 4, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)NC[C@H]1CC[C@H](CNCC2CCc3ccccc3C2)CC1
InChIKey: ISSSVYKMIIAPTH-YGQOYYDZSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Tested for radioligand binding affinity against membranes from COS-7 cells transiently transfected with Neuropeptide Y receptor type 1
Measurement: Ki = 16032 nM (pChEMBL 4.789999961853027)
Descriptors: MW 471.62, ALogP 4.07, HBA 5, HBD 2, PSA 101.34, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)NC[C@H]1CC[C@H](CNCc2ccc3ccccc3n2)CC1
InChIKey: IQBJCVXYFIDHQY-WGSAOQKQSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Tested for radioligand binding affinity against membranes from COS-7 cells transiently transfected with Neuropeptide Y receptor type 1
Measurement: Ki = 23714 nM (pChEMBL 4.619999885559082)
Descriptors: MW 468.58, ALogP 4.02, HBA 6, HBD 2, PSA 114.23, QED 0.36
Compound (SMILES): COc1ccc(CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(CC(=O)O)cc2)NC(=O)Cc2cccc3ccccc23)cc1
InChIKey: LSYQFVUCRYGWQH-CONSDPRKSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity towards p56 Lck tyrosine kinase SH2 domain was determined by biological assay
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 639.71, ALogP 3.41, HBA 6, HBD 5, PSA 171.13, QED 0.12
Compound (SMILES): COc1ccc(CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)Cc2cccc3ccccc23)cc1
InChIKey: IVZVYUSWMFIOEN-KYJUHHDHSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity towards p56 Lck tyrosine kinase SH2 domain was determined by biological assay
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 677.65, ALogP 3.26, HBA 7, HBD 6, PSA 200.59, QED 0.1
Compound (SMILES): CSCC[C@H](NC(=O)c1cccc2cc(NC(=O)[C@@H](N)CS)ccc12)C(=O)O
InChIKey: BHQZHBWMNRIQRW-HOTGVXAUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into human Ha-Ras by farnesyltransferase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 421.54, ALogP 1.97, HBA 6, HBD 5, PSA 121.52, QED 0.39
Compound (SMILES): CC(C)(N)CC(=O)N[C@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O
InChIKey: SBJLJOFPWOYATP-DEOSSOPVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding Affinity against Growth hormone secretagogue receptor of swine using [35S]MK-0677 as radioligand
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 509.61, ALogP 3.63, HBA 6, HBD 3, PSA 129.89, QED 0.35
Compound (SMILES): O=S(=O)(NC[C@H]1CC[C@H](CNCc2cccc3ccccc23)CC1)c1ccccc1C(F)(F)F
InChIKey: URPWMOSRWQOQTP-MXVIHJGJSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Tested for radioligand binding affinity against membranes from COS-7 cells transiently transfected with Neuropeptide Y receptor type 1
Measurement: Ki = 14454 nM (pChEMBL 4.840000152587891)
Descriptors: MW 490.59, ALogP 5.73, HBA 3, HBD 2, PSA 58.2, QED 0.42
Compound (SMILES): O=S(=O)(NC[C@H]1CC[C@H](CNCc2ccc3ccccc3c2)CC1)c1ccccc1C(F)(F)F
InChIKey: BNIKBNAQLLLYDP-MXVIHJGJSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Tested for radioligand binding affinity against membranes from COS-7 cells transiently transfected with Neuropeptide Y receptor type 1
Measurement: Ki = 12981 nM (pChEMBL 4.889999866485596)
Descriptors: MW 490.59, ALogP 5.73, HBA 3, HBD 2, PSA 58.2, QED 0.42
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OCC(=O)Nc4ccc(O)cc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: KJZMNFCBHHYHSV-LILDRPETSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibitory binding activity against human Immunophilin-FK-506 binding protein 12
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 941.17, ALogP 5.84, HBA 14, HBD 4, PSA 216.69, QED 0.09
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OCC(=O)Nc4ccncc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: JBGNMAIGQLHVHG-IHSDIUSTSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibitory binding activity against human Immunophilin-FK-506 binding protein 12
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 926.16, ALogP 5.53, HBA 14, HBD 3, PSA 209.35, QED 0.15
Compound (SMILES): COc1ccccc1N1CCN(CNC(=O)c2ccc(Cl)cc2)CC1
InChIKey: PNUAYJRARXKVQH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human Dopamine receptor D4 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 359.86, ALogP 2.86, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): N#Cc1ccccc1N1CCN(CNC(=O)c2cccc(Cl)c2)CC1
InChIKey: LMFZASCXAANSLM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human Dopamine receptor D4 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 354.84, ALogP 2.72, HBA 4, HBD 1, PSA 59.37, QED 0.92
Compound (SMILES): CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NNS(=O)(=O)c1ccc(C)cc1)CC(C)C
InChIKey: OUDOQEURKMFZDS-PHSANKKPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 541.67, ALogP 2.31, HBA 5, HBD 5, PSA 149.26, QED 0.22
Compound (SMILES): CCC(C)(C)N/C=N/c1ccc(-c2c[nH]cn2)cc1.Cl.Cl
InChIKey: NWOHRAZHGYEMHK-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Histamine H2 receptor antagonism on the right atrium of the guinea pig
Measurement: Kd = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 256.35, ALogP 3.51, HBA 2, HBD 2, PSA 53.07, QED 0.64
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OCC(=O)O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: UCSGKTGIHBBIDF-AMLRYPQOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibitory binding activity against human Immunophilin-FK-506 binding protein 12
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 850.06, ALogP 4.58, HBA 13, HBD 3, PSA 204.66, QED 0.17
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C
InChIKey: WKYBEGDEGRCZNF-LBTYKNIQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 643.82, ALogP 0.44, HBA 8, HBD 8, PSA 223.26, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: KSMBSRZMXQIWHU-GSJMOOKZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested for the inhibition of human plasma renin
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 835.06, ALogP 3.34, HBA 10, HBD 8, PSA 236.76, QED 0.07
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)C(=O)OC2)cc1
InChIKey: FUUWECMEVRVWJE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human whole blood Prostaglandin G/H synthase 2
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 333.34, ALogP 1.94, HBA 4, HBD 1, PSA 86.46, QED 0.87
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OCC(=O)Nc4ccccc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: ZYJYFDDWHMMSFD-FEROYBBRSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibitory binding activity against human Immunophilin-FK-506 binding protein 12
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 925.17, ALogP 6.14, HBA 13, HBD 3, PSA 196.46, QED 0.14
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OCC(=O)Nc4ccc(N5CCOCC5)cc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: IBVUPCRUPJCEEY-SYLPMWGPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibitory binding activity against human Immunophilin-FK-506 binding protein 12
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1010.28
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OCC(=O)Nc4ccc(C)cc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: MMGYJOLLLCYHKG-TYPYWZIXSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibitory binding activity against human Immunophilin-FK-506 binding protein 12
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 939.2, ALogP 6.44, HBA 13, HBD 3, PSA 196.46, QED 0.13
Compound (SMILES): O=C(NC[C@H]1CC[C@H](CNS(=O)(=O)c2cccc3ccccc23)CC1)C1CCc2ccccc2C1
InChIKey: RRXQNMLJXQMBBB-HPCXZVJPSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human Neuropeptide Y receptor type 5 in COS-7 cell membranes
Measurement: Ki = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 490.67, ALogP 4.85, HBA 3, HBD 2, PSA 75.27, QED 0.5
Compound (SMILES): O=S(=O)(NC[C@H]1CC[C@H](CNCC2CCc3ccccc3C2)CC1)c1cccc2ccccc12
InChIKey: IYJDQLQMYQTJHS-IHJHTLIFSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Tested for radioligand binding affinity against membranes from COS-7 cells transiently transfected with Neuropeptide Y receptor type 1
Measurement: Ki = 3548 nM (pChEMBL 5.449999809265137)
Descriptors: MW 476.69, ALogP 5.32, HBA 3, HBD 2, PSA 58.2, QED 0.46
Compound (SMILES): CCCCCCCCCCCCC/C=C1\CC(CO)(COS(C)(=O)=O)OC1=O
InChIKey: INQQSUMOOZHWHV-XDJHFCHBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol-12,13-dibutyrate from a recombinant PK-C alpha
Measurement: Ki = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 418.6, ALogP 4.27, HBA 6, HBD 1, PSA 89.9, QED 0.17
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2OCCN[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: FUQXMZQIUQTJPV-DLBZAZTESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled SP from human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 405.34, ALogP 4.93, HBA 3, HBD 1, PSA 30.49, QED 0.73
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3ccccc3F)c3nc(C(C)(C)CO)c(CN(C)Cc4ccccn4)n3c2=O)c1
InChIKey: GWEIETCENJJJIW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human gonadotropin-releasing hormone receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 569.68, ALogP 4.96, HBA 8, HBD 1, PSA 84.89, QED 0.26
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3ccccc3F)c3nc(C(C)(C)C)c(CN(C)CCc4ccccc4)n3c2=O)c1
InChIKey: SRDSQYNPSWUEFX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human gonadotropin-releasing hormone receptor
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 566.72, ALogP 6.64, HBA 6, HBD 0, PSA 51.77, QED 0.2
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cncnc21
InChIKey: RLOPQMSTUDIOLX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken c-Src tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.15, ALogP 3.3, HBA 4, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): CCc1c(-c2ccc(OCCCN3CCCCC3)cc2)cn2ccccc12
InChIKey: UUZOHNIUYVKMHS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human Histamine H3 receptor using [3H]N-methyl-histamine as radioligand
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 362.52, ALogP 5.42, HBA 3, HBD 0, PSA 16.88, QED 0.52
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CC(=O)O)cc3)nc21
InChIKey: AMKNQROTNAOJQE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 455.3, ALogP 4.67, HBA 6, HBD 2, PSA 97.11, QED 0.45
Compound (SMILES): COc1ccc(O[C@@H]2C(CNC(C)=O)O[C@@H](OC)[C@H](O)C2OCc2ccccc2)cc1
InChIKey: GVRPTAVOBUGLIX-PEYUKAQNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for inhibitory activity against HIV-1 protease
Measurement: IC50 = 7740 nM (pChEMBL 5.110000133514404)
Descriptors: MW 431.49, ALogP 1.9, HBA 7, HBD 2, PSA 95.48, QED 0.63
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)c1cccc2c(NC[C@@H](N)CS)cccc12
InChIKey: AJAUUCDAJORTCF-ACJLOTCBSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into human Ha-Ras by farnesyltransferase
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 421.59, ALogP 2.53, HBA 7, HBD 4, PSA 93.45, QED 0.35
Compound (SMILES): CCOC(=O)/C=C1\CC2(CCCCC2)CC(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: PMSCRPPKOPHHFJ-CJLVFECKSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Ability to displace [125I]- labelled [Sar1,Ileu8] from angiotensin II receptor of bovine adrenal cortex membranes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 485.59, ALogP 5.05, HBA 6, HBD 1, PSA 101.07, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1
InChIKey: VFXBGUYEVNSPLY-CZSVRRKHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 785.99, ALogP 3.83, HBA 9, HBD 7, PSA 207.66, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1
InChIKey: WYFXWUPYXCJJHI-IIUUHNFXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 771.96, ALogP 3.44, HBA 9, HBD 7, PSA 207.66, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: KSMBSRZMXQIWHU-OFAMWEBGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 835.06, ALogP 3.34, HBA 10, HBD 8, PSA 236.76, QED 0.07
Compound (SMILES): S=C(NCc1ccccc1)N1CCC(c2c[nH]cn2)CC1
InChIKey: LXIIQVGCDOSCGF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro histamine H3 receptor antagonist activity was determined on guinea pig jejunum
Measurement: Kd = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 300.43, ALogP 2.66, HBA 2, HBD 2, PSA 43.95, QED 0.86
Compound (SMILES): Fc1ccc(C/N=C(\S)N2CCC(c3c[nH]cn3)CC2)cc1
InChIKey: RAVWSDBKOUFCOS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro histamine H3 receptor antagonist activity was determined on guinea pig jejunum
Measurement: Kd = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 318.42, ALogP 3.21, HBA 2, HBD 2, PSA 44.28, QED 0.52
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H]1CS/C=C\CC[C@@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: PHFYNENDJGGXOG-PTAFLYCDSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: In vitro binding affinity at rat liver Angiotensin II receptor, type 1 was determined based on displacement of [125I]-Ang II
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1046.18
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)CN1CCC[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)C(C)C
InChIKey: VMSGEPUTNRNZAW-XZBCYXISSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 716.88, ALogP -1.55, HBA 9, HBD 8, PSA 241.16, QED 0.08
Compound (SMILES): CCCCCCCCCCCCC/C=C1\CC(CO)(COC(C)=O)OC1=O
InChIKey: CANHUQMSCFNKBO-HMMYKYKNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [H-20]phorbol12,13-dibutyrate (PDBU) from Protein kinase C alpha
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 382.54, ALogP 4.86, HBA 5, HBD 1, PSA 72.83, QED 0.25
Compound (SMILES): CCCCCCCCCCCCC/C=C1\CC(CO)(COC(C)=O)OS1(=O)=O
InChIKey: ITEMTESLSKSITM-HMMYKYKNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol-12,13-dibutyrate from a recombinant PK-C alpha
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 418.6, ALogP 4.62, HBA 6, HBD 1, PSA 89.9, QED 0.24
Compound (SMILES): c1ccc(CCc2c(-c3ccc(OCCCN4CCCCC4)cc3)cn3ccccc23)cc1
InChIKey: UHAPCEXNBHGPIV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human Histamine H3 receptor using [3H]N-methyl-histamine as radioligand
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 438.62, ALogP 6.65, HBA 3, HBD 0, PSA 16.88, QED 0.27
Compound (SMILES): CCc1c(-c2ccc(OCCCN3CCCCC3)cc2)cc2ccccn12
InChIKey: INILXCLBRUEXEI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human Histamine H3 receptor using [3H]N-methyl-histamine as radioligand
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 362.52, ALogP 5.42, HBA 3, HBD 0, PSA 16.88, QED 0.52
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H]1CS/C=C/CC[C@@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: PHFYNENDJGGXOG-MOIREFPPSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: In vitro binding affinity at rat liver Angiotensin II receptor, type 1 was determined based on displacement of [125I]-Ang II
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1046.18
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCCN4CCCCC4)cc3)cn3ccccc23)cc1
InChIKey: GYWKLGRAFKRQNM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human Histamine H3 receptor using [3H]N-methyl-histamine as radioligand
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 410.56, ALogP 6.53, HBA 3, HBD 0, PSA 16.88, QED 0.32
Compound (SMILES): COc1ccc(CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(NC(=O)C(=O)O)cc2)NC(C)=O)cc1
InChIKey: ZENZFQAEXRWVMB-SFTDATJTSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity towards p56 Lck tyrosine kinase SH2 domain was determined by biological assay
Measurement: Kd = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 542.55, ALogP 0.43, HBA 7, HBD 6, PSA 200.23, QED 0.19
Compound (SMILES): CSCC[C@@H](C(=O)O)N(C)C(=O)c1cccc2c(NC[C@@H](N)CS)cccc12
InChIKey: HEACHGBRGJHWCO-ACJLOTCBSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into human Ha-Ras by farnesyltransferase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 421.59, ALogP 2.79, HBA 6, HBD 4, PSA 95.66, QED 0.44
Compound (SMILES): Fc1cccc(C/N=C(\S)N2CCC(c3c[nH]cn3)CC2)c1
InChIKey: RFUYTPUAXNJWCV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro histamine H3 receptor antagonist activity was determined on guinea pig jejunum
Measurement: Kd = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 318.42, ALogP 3.21, HBA 2, HBD 2, PSA 44.28, QED 0.52
Compound (SMILES): CSCC[C@H](/N=C(\S)c1cccc2c(NC[C@@H](N)CS)cccc12)C(=O)O
InChIKey: BMXLKSIXSXKJGD-PXAZEXFGSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into human Ha-Ras by farnesyltransferase
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 423.63, ALogP 3.39, HBA 6, HBD 5, PSA 87.71, QED 0.23
Compound (SMILES): N#Cc1ccccc1N1CCN(CNC(=O)c2ccc(Cl)cc2)CC1
InChIKey: XISJOANVKUVBAU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human Dopamine receptor D4 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 354.84, ALogP 2.72, HBA 4, HBD 1, PSA 59.37, QED 0.92
Compound (SMILES): CCOC(=O)/C=C1\CC2(CCCC2)CC(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OAAZBZKVGLHRJX-RCCKNPSSSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Ability to displace [125I]- labelled [Sar1,Ileu8] from angiotensin II receptor of bovine adrenal cortex membranes
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 471.56, ALogP 4.66, HBA 6, HBD 1, PSA 101.07, QED 0.41
Compound (SMILES): COc1ccc(C/C(C(=O)c2ccc(OC)cc2)=C(/C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
InChIKey: RAHRZDODXALNEV-QTXBERLJSA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to inhibit specific [125I]ET1 binding to rat aorta membranes Endothelin A receptor
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 460.51, ALogP 4.67, HBA 7, HBD 1, PSA 98.61, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1
InChIKey: MMGGUUOPNIBHJV-QGFLVMJMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 866.12, ALogP 5.68, HBA 9, HBD 7, PSA 207.66, QED 0.05
Compound (SMILES): NC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)CCc1ccccc1
InChIKey: IKYWDCPXSREOQN-DQEYMECFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 551.59, ALogP 3.72, HBA 5, HBD 3, PSA 127.59, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIKey: GSZXVWDUELWIJN-UFMVUKTPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 730.9, ALogP 4.03, HBA 8, HBD 5, PSA 172.16, QED 0.12
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OCC(=O)Nc4cccc(F)c4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: LZYWJBXXGGRZMY-YXNRABDWSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibitory binding activity against human Immunophilin-FK-506 binding protein 12
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 943.16, ALogP 6.28, HBA 13, HBD 3, PSA 196.46, QED 0.13
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OCC(=O)Nc4ccc(C(F)(F)F)cc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: YOQFXGNGHYNJDP-LILDRPETSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibitory binding activity against human Immunophilin-FK-506 binding protein 12
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 993.17, ALogP 7.15, HBA 13, HBD 3, PSA 196.46, QED 0.12
Compound (SMILES): CC(C)(C)c1ccccc1C/N=C(\S)N1CCC(c2c[nH]cn2)CC1
InChIKey: QMOCWPLPIBJKPU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro histamine H3 receptor antagonist activity was determined on guinea pig jejunum
Measurement: Kd = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 356.54, ALogP 4.37, HBA 2, HBD 2, PSA 44.28, QED 0.49
Compound (SMILES): O=S(=O)(NCCCCCCNCc1ccc2ccccc2c1)c1ccc2ccccc2c1
InChIKey: NNJIRXSYQZISGI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Tested for radioligand binding affinity against membranes from COS-7 cells transiently transfected with Neuropeptide Y receptor type 1
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 446.62, ALogP 5.62, HBA 3, HBD 2, PSA 58.2, QED 0.29
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)NC[C@H]1CC[C@H](CNCc2ccnc3ccccc23)CC1
InChIKey: JWYHGTVIHUDYLN-WGSAOQKQSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Tested for radioligand binding affinity against membranes from COS-7 cells transiently transfected with Neuropeptide Y receptor type 1
Measurement: Ki = 48697 nM (pChEMBL 4.309999942779541)
Descriptors: MW 468.58, ALogP 4.02, HBA 6, HBD 2, PSA 114.23, QED 0.36
Compound (SMILES): O=S(=O)(NC[C@H]1CC[C@H](CNC(CO)Cc2ccc(Cl)cc2)CC1)c1cccc2ccccc12
InChIKey: MIJURWGAJOJXOR-RFJGZHNSSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Tested for radioligand binding affinity against membranes from COS-7 cells transiently transfected with Neuropeptide Y receptor type 1
Measurement: Ki = 3236 nM (pChEMBL 5.489999771118164)
Descriptors: MW 501.09, ALogP 4.77, HBA 4, HBD 3, PSA 78.43, QED 0.37
Compound (SMILES): CO[C@@H]1OC(CNC(=O)OCc2ccccc2)[C@@H](O)C(OCc2ccccc2)[C@H]1O
InChIKey: FTEHSNJNOHRKJC-KEJKRZOFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for inhibitory activity against HIV-1 protease
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 417.46, ALogP 1.59, HBA 7, HBD 3, PSA 106.48, QED 0.6
Compound (SMILES): CO[C@@H]1OC2COC(c3ccccc3)O[C@H]2C(OCc2ccccc2)[C@H]1O
InChIKey: QRMYFVCKXAQEDN-IUNURWFMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for inhibitory activity against HIV-1 protease
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 372.42, ALogP 2.42, HBA 6, HBD 1, PSA 66.38, QED 0.87
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@@H](/C=C/[C@@H](C[S+]([O-])c1ccc2ccccc2c1)NS(C)(=O)=O)Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: WGAXKIBBLQOPDQ-OBBMFGNWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 697.95, ALogP 4.57, HBA 7, HBD 3, PSA 152.86, QED 0.09
Compound (SMILES): CCN(CC)CCN(C)Cc1c(C(C)(C)C)nc2n(Cc3ccccc3F)c(C)c(-c3cccc(OC)c3)c(=O)n12
InChIKey: MXYRIRBUIAUAJO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human gonadotropin-releasing hormone receptor
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 561.75, ALogP 5.74, HBA 7, HBD 0, PSA 55.01, QED 0.23
Compound (SMILES): COc1ccccc1N1CCN(CNC(=O)c2ccccc2)CC1
InChIKey: UWUCDMAWZWXZPY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human Dopamine receptor D4 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 325.41, ALogP 2.2, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): CSCC[C@H](NC(=O)c1cccc2c(NC[C@@H](N)CS)cccc12)C(=O)O
InChIKey: POTOEJFYCBZWMK-PXAZEXFGSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into human Ha-Ras by farnesyltransferase
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 407.56, ALogP 2.44, HBA 6, HBD 5, PSA 104.45, QED 0.39
Compound (SMILES): COc1ccc(C(=O)/C(Cc2ccc3c(c2)OCO3)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
InChIKey: NYFXVGBSKIOXSC-XTMYEIJHSA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to inhibit specific [125I]ET1 binding to rat aorta membranes Endothelin A receptor
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 474.49, ALogP 4.39, HBA 8, HBD 1, PSA 107.84, QED 0.31
Compound (SMILES): CC(N)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: FDZZAHRXYPSMJH-UHFFFAOYSA-N
Target: UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase (SINGLE PROTEIN), Staphylococcus epidermidis (strain ATCC 35984 / RP62A)
UniProt: Q5HMD9
Assay: Antibacterial activity against D-alanyl-D-alanine ligase from Streptococcus faecalis (ATCC 8043)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 271.25, ALogP 1.5, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): CSC(CP(=O)(O)C(C)N)C(=O)O
InChIKey: CVLPHHOAHQEPLM-UHFFFAOYSA-N
Target: UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase (SINGLE PROTEIN), Staphylococcus epidermidis (strain ATCC 35984 / RP62A)
UniProt: Q5HMD9
Assay: Antibacterial activity against D-alanyl-D-alanine ligase from Streptococcus faecalis (ATCC 8043)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 227.22, ALogP 0.38, HBA 4, HBD 3, PSA 100.62, QED 0.59
Compound (SMILES): CCCCC(CP(=O)(O)C(C)N)C(=O)O
InChIKey: IBLUFGVFCZYTKB-UHFFFAOYSA-N
Target: UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase (SINGLE PROTEIN), Staphylococcus epidermidis (strain ATCC 35984 / RP62A)
UniProt: Q5HMD9
Assay: Antibacterial activity against D-alanyl-D-alanine ligase from Streptococcus faecalis (ATCC 8043)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 237.24, ALogP 1.45, HBA 3, HBD 3, PSA 100.62, QED 0.58
Compound (SMILES): N=c1scc(-c2ccc(Cl)cc2)n1-c1ccccc1F
InChIKey: SZTWXAFPFTWJHZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for the ability to displace [3H]WIN-35 428 binding to dopamine transporter (DAT) in rat striatal tissue
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 304.78, ALogP 4.48, HBA 3, HBD 1, PSA 28.78, QED 0.72
Compound (SMILES): O=C1OCC2=C1C(c1ccc(F)c(F)c1)N(C(=O)NCCCN1CCN(c3ccccc3[N+](=O)[O-])CC1)C(=O)N2
InChIKey: DTQNYMCALLNMCV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]- prazosin from human recombinant Alpha-1A adrenergic receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 556.53, ALogP 2.67, HBA 8, HBD 2, PSA 137.36, QED 0.23
Compound (SMILES): NC(=O)c1ccccc1N1CCN(CCCNC(=O)N2C(=O)NC3=C(C(=O)OC3)C2c2ccc(F)c(F)c2)CC1
InChIKey: FMYNAWYOKZCTHQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]- prazosin from human recombinant Alpha-1A adrenergic receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 554.55, ALogP 1.86, HBA 7, HBD 3, PSA 137.31, QED 0.35
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)O
InChIKey: NHDVOTPEQDOTMB-VJANTYMQSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into human Ha-Ras by farnesyltransferase
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 480.63, ALogP 0.87, HBA 6, HBD 6, PSA 150.62, QED 0.22
Compound (SMILES): CONc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](c2ccon2)[C@@H](O)[C@H]1O
InChIKey: DSEWACBLYMCGGM-FNOROQBZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor as inhibition of 3[H]-R-PIA binding in rat brain
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 368.74, ALogP 0.43, HBA 11, HBD 3, PSA 140.58, QED 0.44
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](c2ccon2)O[C@H]1n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
InChIKey: BBYMTSRJCMVUJS-LUXYFRNMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor as inhibition of 3[H]-R-PIA binding in rat brain
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 554.73, ALogP 2.68, HBA 10, HBD 3, PSA 131.35, QED 0.25
Compound (SMILES): C=C[C@H]1O[C@@H](n2cnc3c(NOC)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: NXIRSLRYLSFOHD-IOSLPCCCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor as inhibition of 3[H]-R-PIA binding in rat brain
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 327.73, ALogP 0.26, HBA 9, HBD 3, PSA 114.55, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: JUSIFRCPTQSXJB-XSXWSVAESA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity to human NTSR1 transfected in HEK293 cells assessed as inhibition constant incubated for 60 mins in the presence of [Leu3H]NT(8-13) by radioligand competition binding assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 504.63, ALogP 1.32, HBA 6, HBD 6, PSA 156.86, QED 0.24
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OCC(=O)NCc4ccccc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: ZGBFNNBEOXQXIA-JLVFYQRXSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibitory binding activity against human Immunophilin-FK-506 binding protein 12
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 939.2, ALogP 5.81, HBA 13, HBD 3, PSA 196.46, QED 0.14
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OCC(=O)N(C)c4ccccc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: XCRLBQGTMADAHY-JXCGSGDWSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibitory binding activity against human Immunophilin-FK-506 binding protein 12
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 939.2, ALogP 6.16, HBA 13, HBD 2, PSA 187.67, QED 0.15
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OCC(N)=O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: DVWDDJAZRKIITP-AMLRYPQOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibitory binding activity against human Immunophilin-FK-506 binding protein 12
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 849.07, ALogP 3.98, HBA 13, HBD 3, PSA 210.45, QED 0.17
Compound (SMILES): COc1ccc(C(=O)/C(Cc2ccccc2OC)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
InChIKey: UXCFIYWSWLYISE-PDEWKSAASA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to inhibit specific [125I]ET1 binding to rat aorta membranes Endothelin A receptor
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 460.51, ALogP 4.67, HBA 7, HBD 1, PSA 98.61, QED 0.3
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2c1nc(CC)n2C
InChIKey: RJQAXYIODHNWGR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: pA2 value determined in vitro against angiotensin II receptor, type 1 using rabbit aortic rings
Measurement: Kd = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 467.58, ALogP 4.58, HBA 8, HBD 1, PSA 101.3, QED 0.34
Compound (SMILES): CCCCCCCC(CP(=O)(O)C(C)N)C(=O)O
InChIKey: YPILDURZUUKHOF-UHFFFAOYSA-N
Target: UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase (SINGLE PROTEIN), Staphylococcus epidermidis (strain ATCC 35984 / RP62A)
UniProt: Q5HMD9
Assay: Antibacterial activity against D-alanyl-D-alanine ligase from Streptococcus faecalis (ATCC 8043)
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.32, ALogP 2.62, HBA 3, HBD 3, PSA 100.62, QED 0.42
Compound (SMILES): CCCC(CP(=O)(O)C(C)N)C(=O)O
InChIKey: BVIPQRJTEGTIEV-UHFFFAOYSA-N
Target: UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase (SINGLE PROTEIN), Staphylococcus epidermidis (strain ATCC 35984 / RP62A)
UniProt: Q5HMD9
Assay: Antibacterial activity against D-alanyl-D-alanine ligase from Streptococcus faecalis (ATCC 8043)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 223.21, ALogP 1.06, HBA 3, HBD 3, PSA 100.62, QED 0.58
Compound (SMILES): Cc1cc(-c2csc(=N)n2-c2ccc(Cl)cc2)ccc1Cl
InChIKey: WWICDNHPMVBSRN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for the ability to displace [3H]WIN-35 428 binding to dopamine transporter (DAT) in rat striatal tissue
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 335.26, ALogP 5.3, HBA 3, HBD 1, PSA 28.78, QED 0.66
Compound (SMILES): N=c1scc(-c2ccc(Br)cc2)n1-c1cccc(C(F)(F)F)c1
InChIKey: YTZQCSAWTKZLGU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for the ability to displace [3H]WIN-35 428 binding to dopamine transporter (DAT) in rat striatal tissue
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 399.24, ALogP 5.47, HBA 3, HBD 1, PSA 28.78, QED 0.59
Compound (SMILES): O=C(NCc1ccccc1)c1cc2cc(O)c(O)cc2cn1
InChIKey: CYMDDJODSVMYBQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.31, ALogP 2.58, HBA 4, HBD 3, PSA 82.45, QED 0.65
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3ccccc3F)c3nc4c(n3c2=O)CN(CCc2ccccn2)CC4(C)C)c1
InChIKey: HSDVOACOQJPXPH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human gonadotropin-releasing hormone receptor
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 551.67, ALogP 5.4, HBA 7, HBD 0, PSA 64.66, QED 0.27
Compound (SMILES): COc1cc(=O)oc2cc(OCCCN3CCN(c4ccccn4)CC3)ccc12
InChIKey: SYOCPHHLXVQWHC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity towards Alpha-1A adrenergic receptor in rat denuded thoracic aorta
Measurement: Kd = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 395.46, ALogP 2.79, HBA 7, HBD 0, PSA 68.04, QED 0.45
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3ccccc3F)c3nc(C(C)(C)CNCCc4ccccn4)cn3c2=O)c1
InChIKey: KGSAPGXQCVVXLP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human gonadotropin-releasing hormone receptor
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 539.66, ALogP 5.17, HBA 7, HBD 1, PSA 73.45, QED 0.25
Compound (SMILES): COc1cc(=O)oc2cc(OCCCN3CCN(c4ccccc4)CC3)ccc12
InChIKey: LMTBBOFCAUHANH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity towards Alpha-1A adrenergic receptor in rat denuded thoracic aorta
Measurement: Kd = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 394.47, ALogP 3.39, HBA 6, HBD 0, PSA 55.15, QED 0.45
Compound (SMILES): CONc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O
InChIKey: ZUIVWUJDCHSHER-KQYNXXCUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor as inhibition of 3[H]-R-PIA binding in rat brain
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 350.16, ALogP 0.31, HBA 9, HBD 3, PSA 114.55, QED 0.41
Compound (SMILES): c1ccc(-c2nccnc2-c2ccccc2)cc1
InChIKey: PTZIVVDMBCVSMR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for the ability to displace [3H]WIN-35 428 binding to dopamine transporter (DAT) in rat striatal tissue
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 232.29, ALogP 3.81, HBA 2, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: IPSYPUKKXMNCNQ-PFHKOEEOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 544.74, ALogP 1.06, HBA 9, HBD 4, PSA 134.42, QED 0.28
Compound (SMILES): CCOC(=O)/C=C1\CC(C)CC(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: LTYGGIVFRIUKSF-XMHGGMMESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Ability to displace [125I]- labelled [Sar1,Ileu8] from angiotensin II receptor of bovine adrenal cortex membranes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.5, ALogP 3.74, HBA 6, HBD 1, PSA 101.07, QED 0.47