lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(N)P(=O)(O)CC(CCCc1ccccc1)C(=O)O
InChIKey: KOPRSEADRLTRBR-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 299.31, ALogP 2.29, HBA 3, HBD 3, PSA 100.62, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CNC(=O)c2cccc(C)c2)CC1
InChIKey: JIXQPDNGVCMIOH-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 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 339.44, ALogP 2.51, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): CCC1(CC)CC(=O)N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/C(=C/C(C)=O)C1
InChIKey: OVPPUEXRZRWEHI-KGENOOAVSA-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 443.55, ALogP 4.94, HBA 5, HBD 1, PSA 91.84, QED 0.52
Compound (SMILES): Cc1ccc(-c2csc(=N)n2-c2ccc(Cl)cc2)cc1
InChIKey: KDPLWJOCZRJRHL-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 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 300.81, ALogP 4.65, HBA 3, HBD 1, PSA 28.78, QED 0.71
Compound (SMILES): O=C(O)CN1CCO[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
InChIKey: LEMUQYVGNWVOOC-RBUKOAKNSA-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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 463.37, ALogP 4.73, HBA 4, HBD 1, PSA 59, QED 0.63
Compound (SMILES): c1ccn2cc(-c3ccc(OCCCN4CCCCC4)cc3)nc2c1
InChIKey: FBBRTTSMECGKJX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 335.45, ALogP 4.26, HBA 4, HBD 0, PSA 29.77, QED 0.63
Compound (SMILES): Cc1ccc2cc(-c3ccc(OCCCN4CCCCC4)cc3)cn2c1
InChIKey: ORKWRIXRVQNWNF-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 348.49, ALogP 5.17, HBA 3, HBD 0, PSA 16.88, QED 0.57
Compound (SMILES): Cc1ccc(NCC2=NCCN2)cc1
InChIKey: DUWYZPORHIKSDF-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]clonidine as the radioligand
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 189.26, ALogP 1.41, HBA 3, HBD 2, PSA 36.42, QED 0.75
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C[C@@H]1CCCN1C(=O)/C=C/c1ccc(NC(=N)N)cc1)C(=O)O
InChIKey: IQXDOJZEQVPXPD-CONYNKPWSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 530.58, ALogP 0.57, HBA 6, HBD 7, PSA 215.01, QED 0.11
Compound (SMILES): COc1cc(C/C(C(=O)c2ccc(OC(C)C)c(F)c2)=C(/C(=O)[O-])c2ccc3nsnc3c2)cc(OC)c1OC.[Na+]
InChIKey: LBDACUOTTXYRQO-XDUZALLESA-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 566.61, ALogP 5.61, HBA 9, HBD 1, PSA 117.07, QED 0.18
Compound (SMILES): COc1ccc(C(=O)/C(Cc2cc(OC)c(OC)c(OC)c2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1F.[Na+]
InChIKey: RSGMPVJSBAIOBP-IJVOEZGUSA-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 = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 538.55, ALogP 4.83, HBA 9, HBD 1, PSA 117.07, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: HSKDHWLZKVSENR-GRSYGWAWSA-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 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 571.63, ALogP 1.65, HBA 7, HBD 6, PSA 191.36, QED 0.2
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCC[C@@H]1[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: AOOFLSKVUSMNKF-NSZWGDNYSA-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 704.87, ALogP -0.73, HBA 10, HBD 8, PSA 238.28, QED 0.09
Compound (SMILES): CCOC(=O)/C=C1\CC(C)(CC)CC(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: JBEUFWOCGLXNCS-XSFVSMFZSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 459.55, ALogP 4.52, HBA 6, HBD 1, PSA 101.07, QED 0.41
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)NCCc4ccccc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: BHULDJUXZVKKES-FOXNUYFGSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 953.22, ALogP 5.86, 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)N(C)Cc4ccccc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: MNEALIWQGDIOKR-HEXGZFPJSA-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 953.22, ALogP 6.16, HBA 13, HBD 2, PSA 187.67, QED 0.15
Compound (SMILES): CCOC(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
InChIKey: QNGCLIBDFQODIR-FYBSXPHGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 518.66, ALogP 3.35, HBA 5, HBD 3, PSA 117.52, QED 0.38
Compound (SMILES): COc1ccc(C(=O)/C(Cc2ccccc2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
InChIKey: XVJHGXGBEFICKN-GXTSIBQPSA-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 430.49, ALogP 4.66, HBA 6, HBD 1, PSA 89.38, QED 0.34
Compound (SMILES): N#Cc1ccccc1N1CCN(CNC(=O)c2ccccc2)CC1
InChIKey: YVWOLSSJSAUBFF-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 320.4, ALogP 2.07, HBA 4, HBD 1, PSA 59.37, QED 0.94
Compound (SMILES): O=C(NCc1ccccc1)c1cc2ccc(O)c(O)c2cn1
InChIKey: WFCYIYIPAWTFSM-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 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 294.31, ALogP 2.58, HBA 4, HBD 3, PSA 82.45, QED 0.65
Compound (SMILES): NC(=O)c1cc2ccc(O)c(O)c2cn1
InChIKey: FIBTUUYKTWYAAG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFR)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 204.19, ALogP 0.74, HBA 4, HBD 3, PSA 96.44, QED 0.6
Compound (SMILES): CC(N)P(=O)(O)CC(CCc1ccccc1)C(=O)O
InChIKey: CTQZPTWALRVXQN-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 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.28, ALogP 1.9, HBA 3, HBD 3, PSA 100.62, QED 0.66
Compound (SMILES): O=c1onc(-c2ccc(Cl)cc2)n1-c1ccccc1
InChIKey: BZQAUKUWEPLRFR-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 = 9180 nM (pChEMBL 5.039999961853027)
Descriptors: MW 272.69, ALogP 3.15, HBA 4, HBD 0, PSA 48.03, QED 0.72
Compound (SMILES): CC1C(=O)N=CC(c2ccccc2)=C1c1ccccc1
InChIKey: IRHIZYLHZGBALP-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 261.32, ALogP 3.84, HBA 1, HBD 0, PSA 29.43, QED 0.81
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2c1nc(C#N)n2C
InChIKey: WFIKXZYSDOKYJD-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 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 464.54, ALogP 3.89, HBA 9, HBD 1, PSA 125.09, QED 0.37
Compound (SMILES): Cc1c(-c2ccc(OCCCN3CCCCC3)cc2)cn2ccccc12
InChIKey: GGPIOTGDYGYNCP-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 348.49, ALogP 5.17, HBA 3, HBD 0, PSA 16.88, QED 0.57
Compound (SMILES): CCCCCCCCCCCCCC(=O)OCC1(CO)CCC(=O)O1
InChIKey: IJBRVCLEYDEESF-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of phorbol 12,13-dibutyrate (PDBU) from Protein kinase C alpha
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 356.5, ALogP 4.3, HBA 5, HBD 1, PSA 72.83, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCCS(=O)(=O)OCC1(CO)CCC(=O)O1
InChIKey: DPDXBQVIFKUFAJ-UHFFFAOYSA-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 = 90.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 406.59, ALogP 4.1, HBA 6, HBD 1, PSA 89.9, QED 0.22
Compound (SMILES): O=c1[nH]nc(CN2CCO[C@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2c2ccccc2)[nH]1
InChIKey: OYKIXMQKLMUJEK-RBUKOAKNSA-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 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 502.42, ALogP 4.25, HBA 5, HBD 2, PSA 83.24, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)OC
InChIKey: MRGMYFNMOQANPK-XOVMBACQSA-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 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 674.84, ALogP 0.15, HBA 9, HBD 6, PSA 209.26, QED 0.11
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)CCc1ccccc1
InChIKey: AOOMDOSCXSIDMV-SVBPBHIXSA-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 536.62, ALogP 5.5, HBA 4, HBD 2, PSA 84.5, QED 0.3
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)Nc4ccccn4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: BBOCSDOOVBBCQF-SPXJMNEDSA-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 926.16, ALogP 5.53, HBA 14, HBD 3, PSA 209.35, 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(=O)NC4CCCCC4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: PHGJPBSRNFJRSE-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 931.22, ALogP 5.95, HBA 13, HBD 3, PSA 196.46, QED 0.13
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C=O
InChIKey: SDHUBIMNNXCDCV-ULQDDVLXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Ability to block cathepsin L-catalyzed hydrolysis of the fluorogenic substrate Z-Phe-Arg-NHMec
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 454.57, ALogP -0.63, HBA 6, HBD 5, PSA 185.84, QED 0.07
Compound (SMILES): C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIKey: CXXDJMVTFRIRLV-DTFHPPAFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonistic effect against glucocorticoid induced transactivation of tyrosine aminotransferase
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 632.57, ALogP 5.8, HBA 6, HBD 2, PSA 100.9, QED 0.32
Compound (SMILES): C[S+]([O-])CCCCN=C=S
InChIKey: SUVMJBTUFCVSAD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 177.29, ALogP 1.25, HBA 3, HBD 0, PSA 35.42, QED 0.27
Compound (SMILES): O=C(Nc1ccccc1)c1cc2ccc(O)c(O)c2cn1
InChIKey: LRBIUVIHDLIKSO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFR)
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 280.28, ALogP 2.9, HBA 4, HBD 3, PSA 82.45, QED 0.63
Compound (SMILES): O=C(NCCc1ccccc1)c1cc2ccc(O)c(O)c2cn1
InChIKey: CEUNWOFTYKAWDL-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 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.34, ALogP 2.62, HBA 4, HBD 3, PSA 82.45, QED 0.65
Compound (SMILES): NC(=O)c1cc2cc(O)c(O)cc2cn1
InChIKey: BVRMGHVXNRKAIZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFR)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 204.19, ALogP 0.74, HBA 4, HBD 3, PSA 96.44, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1)c1cc2cc(O)c(O)cc2cn1
InChIKey: SYDQSDKPIPVKLH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFR)
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 280.28, ALogP 2.9, HBA 4, HBD 3, PSA 82.45, QED 0.63
Compound (SMILES): C#CCNC1CCc2ccc(O)cc21
InChIKey: NRSDGDXUWMMUEV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 0.47
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 187.24, ALogP 1.6, HBA 2, HBD 2, PSA 32.26, QED 0.69
Compound (SMILES): CCCCCCCCCCCCCC(=O)OCC1(CO)CCS(=O)(=O)O1
InChIKey: UYINNXBEWQPXQA-UHFFFAOYSA-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 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 392.56, ALogP 3.71, HBA 6, HBD 1, PSA 89.9, QED 0.26
Compound (SMILES): c1cc(OCCCN2CCCCC2)cc(-c2cc3ccccn3c2)c1
InChIKey: KZIHNKMXDXWZJQ-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 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 334.46, ALogP 4.86, HBA 3, HBD 0, PSA 16.88, QED 0.6
Compound (SMILES): Cc1cc(OCCCN2CCCCC2)ccc1-c1cn2ccccc2c1C
InChIKey: OBLSNCNPUWHPQK-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 362.52, ALogP 5.48, HBA 3, HBD 0, PSA 16.88, QED 0.54
Compound (SMILES): O=C(NCCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1cccc2ccccc12
InChIKey: HSBKAXRQTARVMQ-UHFFFAOYSA-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 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 442.5, ALogP 3.63, HBA 5, HBD 3, PSA 130.44, QED 0.26
Compound (SMILES): O=C(NCCCCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1cccc2ccccc12
InChIKey: QLOPXXURXBHVMH-UHFFFAOYSA-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 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 470.55, ALogP 4.41, HBA 5, HBD 3, PSA 130.44, QED 0.22
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)CCc1ccccc1
InChIKey: ZPPWWEWSNPUFSA-UIOOFZCWSA-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 = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 537.61, ALogP 4.9, HBA 5, HBD 2, PSA 97.39, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(C3CC4CC3C3OC43)[nH]c2n(CCC)c1=O
InChIKey: OQCJPFYWFGUHIN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity for Adenosine A1 receptor from Guinea pig membranes
Measurement: Ki = 2.56 nM (pChEMBL 8.59000015258789)
Descriptors: MW 344.42, ALogP 1.6, HBA 6, HBD 1, PSA 85.21, QED 0.83
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
InChIKey: SDUQYLNIPVEERB-QPPQHZFASA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.2, ALogP -1.29, HBA 7, HBD 3, PSA 110.6, QED 0.61
Compound (SMILES): CNc1nc(C(F)(F)F)nc2c1ncn2Cc1ccccc1F
InChIKey: QWECFCKUHAMUOT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.27, ALogP 3.07, HBA 5, HBD 1, PSA 55.63, QED 0.75
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)CN1CCC[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)C(C)C
InChIKey: JTMPCQOLBYGTCI-OUJFNRDVSA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 816.96, ALogP -3.45, HBA 11, HBD 10, PSA 327.34, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C[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)OC
InChIKey: KPNCURHVSMVQLI-DYKRFXKOSA-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 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 727.9, ALogP -1.57, HBA 11, HBD 8, PSA 258.59, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)OC
InChIKey: OZXURBBJHFLDSZ-RASPQHHQSA-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 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 761.92, ALogP -1.37, HBA 11, HBD 8, PSA 258.59, QED 0.06
Compound (SMILES): FC(F)(F)c1cc(CO[C@@H]2OCCN[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: FUQXMZQIUQTJPV-IRXDYDNUSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 405.34, ALogP 4.93, HBA 3, HBD 1, PSA 30.49, QED 0.73
Compound (SMILES): Cc1ccn2cc(-c3ccc(OCCCN4CCCCC4)cc3)nc2c1
InChIKey: HHZLKORDNNRTRS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 349.48, ALogP 4.56, HBA 4, HBD 0, PSA 29.77, QED 0.61
Compound (SMILES): c1ccc(-c2cc3ccccn3c2)c(OCCCN2CCCCC2)c1
InChIKey: OGQKJZPIDFFUTC-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 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 334.46, ALogP 4.86, HBA 3, HBD 0, PSA 16.88, QED 0.6
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](Cc1ccc(O)cc1)CN1CCC[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)C(C)C
InChIKey: DKYBGUDQZZDLSE-ASOZYGEESA-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 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 832.96, ALogP -3.74, HBA 12, HBD 11, PSA 347.57, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCCN(C(=O)/C=C/c2ccc(NC(=N)N)cc2)C1)C(=O)O
InChIKey: KACFVQSPKYMEDU-TVQZMTPRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 530.58, ALogP 0.43, HBA 6, HBD 7, PSA 215.01, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN(C(=O)/C=C/c2ccc(NC(=N)N)cc2)C1)C(=O)O
InChIKey: KACFVQSPKYMEDU-AMVWSGSLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 530.58, ALogP 0.43, HBA 6, HBD 7, PSA 215.01, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCN(C(=O)/C=C/c2ccc(NC(=N)N)cc2)C1)C(=O)O
InChIKey: UDFNVENGUDURFM-AJOKBIAASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 516.56, ALogP 0.04, HBA 6, HBD 7, PSA 215.01, QED 0.12
Compound (SMILES): O=C(NC[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)Nc1cccc2ccccc12
InChIKey: GGAMSTJRIBUGTQ-WGSAOQKQSA-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 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 496.59, ALogP 4.65, HBA 5, HBD 3, PSA 130.44, QED 0.31
Compound (SMILES): C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSCCN=C=S
InChIKey: WTZZZLTVUGGSLC-INFXBYOZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Partial agonist(48%) effect against glucocorticoid induced transactivation of tyrosine aminotransferase
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 493.67, ALogP 3.74, HBA 7, HBD 2, PSA 86.96, QED 0.33
Compound (SMILES): O[C@@H]1CCN(Cc2cccc(I)c2)C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: UBVKSFDICLMPLH-DHIUTWEWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against Sigma opioid receptor type 1 in guinea pig brain membranes using [3H](+)-pentazocine as radioligand
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 476.4, ALogP 4.11, HBA 3, HBD 1, PSA 26.71, QED 0.67
Compound (SMILES): CNC(=O)[C@@H]1CCCNN1C(=O)[C@H](CCOc1ccc(-c2ccccc2)cc1)N[C@H](C)C(=O)O
InChIKey: FRVONUPMTQJQGV-WTNAPCKOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3 by MCA peptide assay
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 468.55, ALogP 1.8, HBA 6, HBD 4, PSA 120, QED 0.42
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2c1nc(C(N)=O)n2C
InChIKey: QHXYYGOCSMRGOI-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 > 100 nM (pChEMBL 7)
Descriptors: MW 482.55, ALogP 3.12, HBA 9, HBD 2, PSA 144.39, QED 0.33
Compound (SMILES): S=C(NCc1ccccc1I)N1CCC(c2c[nH]cn2)CC1
InChIKey: CBJFSWZYUGFYDG-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 = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 426.33, ALogP 3.27, HBA 2, HBD 2, PSA 43.95, QED 0.58
Compound (SMILES): CCC(C)CNC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: WRUSVHHLDNFGDB-JDYKBRJDSA-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 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 450.62, ALogP 3.48, HBA 5, HBD 4, PSA 107.89, QED 0.37
Compound (SMILES): O=C(NCCCCCCNS(=O)(=O)c1cccc2ccccc12)C1CCc2ccccc2C1
InChIKey: DJXTUUAMOANQPB-UHFFFAOYSA-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 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 464.63, ALogP 4.6, HBA 3, HBD 2, PSA 75.27, QED 0.43
Compound (SMILES): CNC(=O)[C@@H]1CCCNN1C(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO
InChIKey: OZXWOPIPFLIZIC-TUAOUCFPSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3 by MCA peptide assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 328.41, ALogP 0.03, HBA 5, HBD 4, PSA 110.77, QED 0.41
Compound (SMILES): CC(C(=O)N[C@]1(c2ccccc2)CC[C@@H](N2CCC(=O)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ULGRQLVPRVAYJC-QPTNECHASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125 I] -labelled substance P from the cloned Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 540.55, ALogP 6.45, HBA 3, HBD 1, PSA 49.41, QED 0.44
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2nccnc12
InChIKey: DSVDGQAMGIYLDT-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 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 437.51, ALogP 4.07, HBA 8, HBD 1, PSA 109.26, QED 0.39
Compound (SMILES): CCCCc1ccc(OCC[C@H](N[C@H](C)C(=O)O)C(=O)N2NCCC[C@H]2C(=O)NC)cc1
InChIKey: AWCXQBIUITTYEE-UXPWSPDFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3 by MCA peptide assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 448.56, ALogP 1.47, HBA 6, HBD 4, PSA 120, QED 0.38
Compound (SMILES): Cc1ccccc1C/N=C(\S)N1CCC(c2c[nH]cn2)CC1
InChIKey: KIBPTQCPESXAEN-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 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 314.46, ALogP 3.38, HBA 2, HBD 2, PSA 44.28, QED 0.52
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)C(=O)O
InChIKey: OZANAUCGDSBHQA-HZFRXHCASA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3 by MCA peptide assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 558.72, ALogP 5.67, HBA 4, HBD 3, PSA 104.73, QED 0.21
Compound (SMILES): C[C@@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: UYNVMODNBIQBMV-KKSFZXQISA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Tested for the NMDA antagonist activity using a functional assay, by protection of cultured hippocampus neurons from the toxic effects of extracellularly applied glutamate
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H]1CCSSCC[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: FULUKRVDSYUNQA-MDKUUQCZSA-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 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 1066.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: CJLQQUNQAQXBSP-QCMPWGGGSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 618.77, ALogP 2.32, HBA 8, HBD 4, PSA 163.37, QED 0.24
Compound (SMILES): CC(=O)N[C@H](C(=O)C[C@@H](Cc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C
InChIKey: OVEUBHYXZDJMBF-ZDHFQYEKSA-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 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 551.73, ALogP 3.21, HBA 5, HBD 4, PSA 124.6, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C[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: WKFRLTWYIUVQOD-OSYWXQHASA-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 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 827.03, ALogP -1.42, HBA 12, HBD 9, PSA 287.69, QED 0.05
Compound (SMILES): COC(=O)C(C)(C)c1nc2n(Cc3ccccc3F)c(C)c(-c3cccc(OC)c3)c(=O)n2c1CN(C)Cc1ccccc1O
InChIKey: PBIDMWZNERIHPU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human gonadotropin-releasing hormone receptor
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 612.7, ALogP 5.46, HBA 9, HBD 1, PSA 98.3, QED 0.21
Compound (SMILES): COC(=O)C(C)(C)c1nc2n(Cc3ccccc3F)c(C)c(-c3cccc(OC)c3)c(=O)n2c1CN1CCN(C)CC1
InChIKey: OXPKOLSGDHZRRI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human gonadotropin-releasing hormone receptor
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 575.69, ALogP 3.87, HBA 9, HBD 0, PSA 81.31, QED 0.3
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCP(=O)(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: QNEGZKIGTFPZCG-SXQAKRNSSA-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 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 698.76, ALogP -0.88, HBA 10, HBD 8, PSA 255.35, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: UZLXVOCUKQSNLT-AUOKZHAZSA-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 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 702.81, ALogP -3.94, HBA 11, HBD 11, PSA 335.46, QED 0.05
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2c1nc(C)n2C
InChIKey: UZGBUPWBTBTCOF-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 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 453.55, ALogP 4.33, HBA 8, HBD 1, PSA 101.3, QED 0.37
Compound (SMILES): CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2cccc(C(=O)OC)c12
InChIKey: QVGZPYIJLHJJOG-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 > 100 nM (pChEMBL 7)
Descriptors: MW 479.54, ALogP 4.68, HBA 8, HBD 1, PSA 109.78, 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(=O)Cc2ccccc2)cc1
InChIKey: WXBPEPVBYHNFQU-UIOOFZCWSA-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 618.64, ALogP 1.65, HBA 7, HBD 6, PSA 200.23, QED 0.14
Compound (SMILES): COc1ccc(CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(NC(=O)C(=O)O)cc2)NC(=O)c2ccccc2)cc1
InChIKey: RYPGPXNNLRVGPD-DQEYMECFSA-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 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 604.62, ALogP 1.73, HBA 7, HBD 6, PSA 200.23, QED 0.15
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1[nH]cnc2nc(C)nc1-2
InChIKey: AADRGVCQNSFPFW-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 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 439.53, ALogP 4.27, HBA 7, HBD 2, PSA 112.16, QED 0.37
Compound (SMILES): Cc1c(-c2ccc(OCCCN3CCCCC3)cc2)cc2ccccn12
InChIKey: VSPGHKYLTWJYMS-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 348.49, ALogP 5.17, HBA 3, HBD 0, PSA 16.88, QED 0.57
Compound (SMILES): Cc1ccn2cc(-c3ccc(OCCCN4CCCCC4)cc3)cc2c1
InChIKey: WGBHGWKYUTXFHJ-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 348.49, ALogP 5.17, HBA 3, HBD 0, PSA 16.88, QED 0.57
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C[S+]([O-])c1ccc2ccccc2c1)NS(C)(=O)=O
InChIKey: HSGWMHCBWWNMPP-SRYSGFPJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 724.99, ALogP 3.75, HBA 7, HBD 4, PSA 150.9, QED 0.2
Compound (SMILES): Nc1nc(O)c2cc(CN(CC3CC3)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: LDCZYGRQUFFFHE-FQEVSTJZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against dihydrofolate reductase of Lactobacillus casei
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 493.52, ALogP 2.38, HBA 8, HBD 5, PSA 178.97, QED 0.27
Compound (SMILES): Fc1ccccc1C/N=C(\S)N1CCC(c2c[nH]cn2)CC1
InChIKey: UMBUDSJDACRXSI-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 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 318.42, ALogP 3.21, HBA 2, HBD 2, PSA 44.28, QED 0.52
Compound (SMILES): COCCN(C)Cc1c(C(C)(C)C)nc2n(Cc3ccccc3F)c(C)c(-c3cccc(OC)c3)c(=O)n12
InChIKey: GTXVJVSCEDSWIF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human gonadotropin-releasing hormone receptor
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 520.65, ALogP 5.04, HBA 7, HBD 0, PSA 61, QED 0.31
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3ccccc3F)c3nc(C(C)(C)C)c(CN(C)Cc4ccccc4)n3c2=O)c1
InChIKey: GTJRXZUKJBDPME-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human gonadotropin-releasing hormone receptor
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 552.69, ALogP 6.6, HBA 6, HBD 0, PSA 51.77, QED 0.22
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccccc2)cc1)C(=O)N1NCCC[C@H]1C(=O)NC)C(=O)O
InChIKey: OGRLFEDMYSWXHN-ZNZIZOMTSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3 by MCA peptide assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 493.65, ALogP 4.43, HBA 4, HBD 3, PSA 98.74, QED 0.41
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CCc1ccc(-c2ccccc2)cc1)C[C@H](C)C(=O)O
InChIKey: ZSOMEDSWCCPXER-OEQAEZTDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3 by MCA peptide assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 516.64, ALogP 4.5, HBA 4, HBD 3, PSA 104.73, QED 0.31
Compound (SMILES): Cc1cccc2cc(-c3ccc(OCCCN4CCCCC4)cc3)cn12
InChIKey: IMIAKLZGXOWQAL-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 348.49, ALogP 5.17, HBA 3, HBD 0, PSA 16.88, QED 0.57
Compound (SMILES): c1ccn2cc(-c3ccc(OCCCN4CCCCC4)cc3)cc2c1
InChIKey: KDEPDSHXUKZUKL-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 334.46, ALogP 4.86, HBA 3, HBD 0, PSA 16.88, QED 0.6
Compound (SMILES): CSCC[C@H](NC(=O)c1cccc2cc(NC[C@@H](N)CS)ccc12)C(=O)O
InChIKey: YUXOGMIOPNYIQR-DYVFJYSZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into human Ha-Ras by farnesyltransferase
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 407.56, ALogP 2.44, HBA 6, HBD 5, PSA 104.45, QED 0.39
Compound (SMILES): CSCC[C@H](NC(=O)c1cccc2c(NC(=O)[C@@H](N)CS)cccc12)C(=O)O
InChIKey: DOOYRJLMWIPDFF-HOCLYGCPSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into human Ha-Ras by farnesyltransferase
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 421.54, ALogP 1.97, HBA 6, HBD 5, PSA 121.52, QED 0.39
Compound (SMILES): CN(C)c1ccc(-c2nc(SCCOCCSc3nc(-c4ccc(N(C)C)cc4)c(-c4ccc(N(C)C)cc4)[nH]3)[nH]c2-c2ccc(N(C)C)cc2)cc1
InChIKey: HJJOFLCUKHYIDF-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 747.05, ALogP 8.97, HBA 9, HBD 2, PSA 79.55, QED 0.07
Compound (SMILES): c1ccc(-c2nc(SCCCSCCCSc3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)[nH]c2-c2ccccc2)cc1
InChIKey: OYTMDLBGTQTWCY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture
Measurement: IC50 = 7960 nM (pChEMBL 5.099999904632568)
Descriptors: MW 618.9, ALogP 10.2, HBA 5, HBD 2, PSA 57.36, QED 0.09
Compound (SMILES): COc1ccc(-c2nc(SCCOCCSc3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: SPSQPDMRHXNWDJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 634.83, ALogP 8.72, HBA 7, HBD 2, PSA 85.05, QED 0.09
Compound (SMILES): c1ccc(-c2nc(SCCOCCSc3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)[nH]c2-c2ccccc2)cc1
InChIKey: UXPSEUKVJZTNDO-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 574.78, ALogP 8.7, HBA 5, HBD 2, PSA 66.59, QED 0.11
Compound (SMILES): O=S(=O)(NC[C@H]1CC[C@H](CNCC2CCc3ccccc3C2)CC1)c1ccc2ccccc2c1
InChIKey: CUXZFDHUMYRJHA-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 = 5546 nM (pChEMBL 5.260000228881836)
Descriptors: MW 476.69, ALogP 5.32, HBA 3, HBD 2, PSA 58.2, QED 0.46
Compound (SMILES): CC#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: ORPRCRXYBFNNIJ-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibitory activity against thymidylate synthase of Lactobacillus casei
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 491.5, ALogP 2, HBA 8, HBD 5, PSA 178.97, QED 0.26
Compound (SMILES): Cc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: KTFWKOXVMZSFHO-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE3) strain using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 284.36, ALogP 5.44, HBA 2, HBD 1, PSA 24.92, QED 0.5
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(C(F)(F)F)c4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: VCEBQDZFSDNUSH-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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 993.17, ALogP 7.15, HBA 13, HBD 3, PSA 196.46, 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)Nc4ccc(OC)cc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: HPMOKYYLWUWNST-IHNLDDARSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 955.2, ALogP 6.14, HBA 14, HBD 3, PSA 205.69, 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(Cl)cc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: UMALTNMADFAERE-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 959.61, ALogP 6.79, 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(Cl)c(Cl)c4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: GQIBGFRWSPHDGO-CZVIBGLUSA-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 994.06, ALogP 7.44, HBA 13, HBD 3, PSA 196.46, QED 0.12
Compound (SMILES): O=C(NCN1CCN(c2ccccc2Cl)CC1)c1ccc(Cl)cc1
InChIKey: QXXSJVZBKIQIJR-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 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 364.28, ALogP 3.5, HBA 3, HBD 1, PSA 35.58, QED 0.9