lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc(-c2ccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO)cc2)cc1
InChIKey: FNUQESAUEFWUCJ-HSZRJFAPSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 451.55, ALogP 3.04, HBA 5, HBD 2, PSA 89.95, QED 0.46
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1
InChIKey: LTAMYBBMBMWTMB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: Tested for its binding affinity against Dopamine receptor D2; showed no appreciable affinity at concentration specified
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 455.53, ALogP 5.01, HBA 3, HBD 1, PSA 56.41, QED 0.43
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](OC)c1ccccc1
InChIKey: SYQQAGBIFCBQIX-GSDHBNRESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 501.71, ALogP 4.62, HBA 4, HBD 2, PSA 87.74, QED 0.39
Compound (SMILES): O=C(Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ATYYKODBRGESRQ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against human lipoprotein associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 598.63, ALogP 4.42, HBA 8, HBD 0, PSA 84.22, QED 0.17
Compound (SMILES): CC[C@H](NC(=O)[C@H](Cc1ccc(P(=O)(O)O)cc1)NC(C)=O)C(=O)N(C)CCCC1CCCCC1
InChIKey: PALHYHNDIXXDKQ-GOTSBHOMSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Radioligand displacement assay for the binding of [125I]Glu-Pro-Gln-pTyr-Glu-Glu-Ile-Pro-Ile-Tyr-Leu to SRC SH2 domain
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 509.58, ALogP 2.25, HBA 4, HBD 4, PSA 136.04, QED 0.32
Compound (SMILES): CCCN[C@H]1CCc2nc(N)sc2C1
InChIKey: FASDKYOPVNHBLU-ZETCQYMHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: in vitro low binding affinity was determined on human Dopamine receptor D2L expressed in chinese hamster ovary(CHO) K-1 cells using [3H]-spiperone as radioligand.
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 211.33, ALogP 1.58, HBA 4, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): CC1[C@H]2Cc3ccc(NC=O)cc3[C@]1(C)CCN2CC1CC1
InChIKey: GRERSJXDCJKLDU-GFWLXOEUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was determined towards opioid receptor mu1 using [3H]DAMGO as radioligand
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 298.43, ALogP 3.19, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): C[C@@H]1C2Cc3ccc(NC=O)cc3[C@]1(C)CCN2CC1CC1
InChIKey: GRERSJXDCJKLDU-MALVVIPZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was determined towards opioid receptor mu1 using [3H]DAMGO as radioligand
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 298.43, ALogP 3.19, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C1CSc2ccccc2N1CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1
InChIKey: JSPVAYAOSGJUAY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: Tested for its binding affinity against Dopamine receptor D2; showed no appreciable affinity at concentration specified
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 423.56, ALogP 4.7, HBA 3, HBD 1, PSA 39.34, QED 0.65
Compound (SMILES): Cn1c(=O)c2ccccc2n(CCN2CCC(Cc3c[nH]c4ccc(F)cc34)CC2)c1=O
InChIKey: PJJYCJPLKPIMIR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: Tested for its binding affinity against Dopamine receptor D2; showed no appreciable affinity at concentration specified
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 434.52, ALogP 3.28, HBA 5, HBD 1, PSA 63.03, QED 0.52
Compound (SMILES): O=S1(=O)Nc2cccc3cccc(c23)N1CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1
InChIKey: ZBMRQNIVMHCNOM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: Tested for its binding affinity against Dopamine receptor D2; showed no appreciable affinity at concentration specified
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 478.59, ALogP 4.89, HBA 3, HBD 2, PSA 68.44, QED 0.43
Compound (SMILES): O=C(O)C(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: JNBNCWQZPZWAOV-OAQYLSRUSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 439.46, ALogP 3.26, HBA 4, HBD 1, PSA 91.75, QED 0.62
Compound (SMILES): CN1c2cccc3cccc(c23)N(CCN2CCC(Cc3c[nH]c4ccc(F)cc34)CC2)S1(=O)=O
InChIKey: LEIJMDSSQGAVTK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: Tested for its binding affinity against Dopamine receptor D2; showed no appreciable affinity at concentration specified
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 492.62, ALogP 4.92, HBA 3, HBD 1, PSA 59.65, QED 0.43
Compound (SMILES): CCC[C@@H](CCCN(CC)CC)Nc1c2ccccc2nc2ccccc12
InChIKey: GFHOQRLLLDDZLJ-IBGZPJMESA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity towards alpha2-delta subunit of a voltage gated calcium channel using [3H]gabapentin in human brain membrane (A710 membrane)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 363.55, ALogP 6.09, HBA 3, HBD 1, PSA 28.16, QED 0.44
Compound (SMILES): O=C1CC2(CCCC2)CCN1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: BYHQOSOPNSLUAD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 375.94, ALogP 3.64, HBA 3, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(P(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N(C)CCCC1CCCCC1
InChIKey: AQNWHIVUNHYXGT-GOTSBHOMSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Radioligand displacement assay for the binding of [125I]Glu-Pro-Gln-pTyr-Glu-Glu-Ile-Pro-Ile-Tyr-Leu to SRC SH2 domain
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 553.59, ALogP 1.71, HBA 5, HBD 5, PSA 173.34, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N(C)CCCC1CCCCC1
InChIKey: XYDDYEATSKZMBM-GOTSBHOMSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Radioligand displacement assay for the binding of [125I]Glu-Pro-Gln-pTyr-Glu-Glu-Ile-Pro-Ile-Tyr-Leu to SRC SH2 domain
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 603.6, ALogP 3.13, HBA 5, HBD 5, PSA 173.34, QED 0.19
Compound (SMILES): Nc1nc2c(s1)C[C@H](N1CCN(c3ccccn3)CC1)CC2
InChIKey: FPNSOJRXMGJRFL-GFCCVEGCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity of the Compound for Dopamine receptor D2 in rat striatal membrane was determined in vitro using Dopamine Antagonist [3H]spiperone as ligand; Value ranges from (270-500)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 315.45, ALogP 1.8, HBA 6, HBD 1, PSA 58.28, QED 0.92
Compound (SMILES): O=C1CC2(C=CN1CCN1CCN(c3cc(Cl)ccc3Cl)CC1)CCCC2
InChIKey: QVAVHYHWALAFMY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor through displacement of [3H]prazosin in epididymal rat vas deferens.
Measurement: Ki = 27.21 nM (pChEMBL 7.570000171661377)
Descriptors: MW 408.37, ALogP 4.42, HBA 3, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): O=S1(=O)c2ccccc2CN1CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1
InChIKey: WABVGRGYPGCSGJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: Tested for its binding affinity against Dopamine receptor D2; showed no appreciable affinity at concentration specified
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 427.55, ALogP 3.77, HBA 3, HBD 1, PSA 56.41, QED 0.67
Compound (SMILES): O=C1Cc2ccccc2N1CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1
InChIKey: HCCDMOJGYYKKLX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: Tested for its binding affinity against Dopamine receptor D2; showed no appreciable affinity at concentration specified
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 391.49, ALogP 4.15, HBA 2, HBD 1, PSA 39.34, QED 0.71
Compound (SMILES): C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](C)C(=O)NS(=O)(=O)c2ccccc2)C(=O)O)cc1)C1CCc2cc3nc(C)nc(O)c3cc21
InChIKey: UCMGZYYERREVON-VVFJLAFTSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Binding affinity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 712.79, ALogP 2.74, HBA 10, HBD 5, PSA 207.99, QED 0.13
Compound (SMILES): C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC)c2nnn[nH]2)C(=O)O)cc1)C1CCc2cc3nc(C)[nH]c(=O)c3cc21
InChIKey: CNEZQNRZOPCDHP-SDVJBAMBSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Binding affinity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 625.69, ALogP 2.49, HBA 9, HBD 5, PSA 198.95, QED 0.14
Compound (SMILES): O=C1Nc2cccc3cccc(c23)N1CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1
InChIKey: QHPHOWVDZTXSOR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: Tested for its binding affinity against Dopamine receptor D2; showed no appreciable affinity at concentration specified
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 442.54, ALogP 5.77, HBA 2, HBD 2, PSA 51.37, QED 0.41
Compound (SMILES): CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
InChIKey: KHOITXIGCFIULA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.4, ALogP 4.11, HBA 5, HBD 0, PSA 65.49, QED 0.51
Compound (SMILES): CCN(CC)CCC[C@@H](C)Nc1c2c(nc3c1CCCC3)CCCC2
InChIKey: YKORLKMHNGQVSH-QGZVFWFLSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity towards alpha2-delta subunit of a voltage gated calcium channel using [3H]gabapentin in human brain membrane (A710 membrane)
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 343.56, ALogP 4.76, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)C(O)(O)c1ccccc1
InChIKey: CXBXKGCIJYPSIU-ZEQRLZLVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 503.68, ALogP 3.07, HBA 5, HBD 4, PSA 118.97, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(CCN2C=CC3(CCCC3)CC2=O)CC1
InChIKey: NMZPGTCGQWMZBC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 369.51, ALogP 3.12, HBA 4, HBD 0, PSA 36.02, QED 0.8
Compound (SMILES): Clc1ccccc1N1CCN(CCN2CCC3(CCCC3)CC2)CC1
InChIKey: RYACWLKZCHVEBC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor through displacement of [3H]prazosin in epididymal rat vas deferens.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 361.96, ALogP 4.12, HBA 3, HBD 0, PSA 9.72, QED 0.8
Compound (SMILES): COC1=Nc2cccc3cccc(c23)N1CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1
InChIKey: MVTFHDOBFMXGDB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: Tested for its binding affinity against Dopamine receptor D2; showed no appreciable affinity at concentration specified
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 456.57, ALogP 5.87, HBA 4, HBD 1, PSA 43.86, QED 0.41
Compound (SMILES): O=C(NO)[C@H]1Cc2c([nH]c3ccccc23)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: OREVCDGKIGJEIW-HSZRJFAPSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase, Matrix Metalloprotease-8
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 463.52, ALogP 3.58, HBA 5, HBD 3, PSA 111.73, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3[nH]c4ccccc4c3C[C@@H]2C(=O)NO)cc1
InChIKey: FKBDRAKAEJZJEQ-GOSISDBHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 401.44, ALogP 1.8, HBA 5, HBD 3, PSA 111.73, QED 0.46
Compound (SMILES): CC(C)(CS(=O)(=O)c1ccc(OC(=O)C(C)(C)c2ccc(C(C)(C)C(=O)Oc3ccc(S(=O)(=O)CC(C)(C)C(=O)O)cc3)cc2)cc1)C(=O)O
InChIKey: HVXFLNJFYRWDQU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against Elastase.
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 730.85, ALogP 5.22, HBA 10, HBD 2, PSA 195.48, QED 0.16
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)c1ccccc1
InChIKey: BQUPJNDJJVOABF-SDHOMARFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 487.69, ALogP 3.96, HBA 4, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN(CCO)CCO
InChIKey: OBECJVAODZZPOU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against Epidermal growth factor receptor (EGFR-TK) from A431 vulval squamous carcinoma cells using TKI assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 450.9, ALogP 2.84, HBA 8, HBD 3, PSA 99.97, QED 0.41
Compound (SMILES): O=C1CC2(CCCC2)C(=O)N1CCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: PBOALASTYPPBPW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor through displacement of [3H]prazosin in epididymal rat vas deferens.
Measurement: Ki = 68.26 nM (pChEMBL 7.170000076293945)
Descriptors: MW 410.35, ALogP 3.43, HBA 4, HBD 0, PSA 43.86, QED 0.71
Compound (SMILES): O=C(O)C(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-n2nccn2)cc1
InChIKey: LKFQHLGPHTXZAW-QGZVFWFLSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 412.43, ALogP 1.04, HBA 7, HBD 1, PSA 122.46, QED 0.62
Compound (SMILES): CCNC(=O)Nc1nc2nc(NCCCN(CC)CC)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: UHTBPLNTPWPALO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 490.44, ALogP 5.28, HBA 6, HBD 3, PSA 95.07, QED 0.33
Compound (SMILES): CC(=O)NC(C(=O)N1CCOCC1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: FSYGUMKCUCGVAO-YECOWLKZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 355.4, ALogP -1.9, HBA 5, HBD 4, PSA 160.34, QED 0.33
Compound (SMILES): COc1ncc(Cc2cn(CC(=O)N3CCN(c4ccc(Cl)cc4)CC3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: ARJRPMVJHBDHSR-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against human lipoprotein associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 595.1, ALogP 4.07, HBA 9, HBD 0, PSA 93.45, QED 0.21
Compound (SMILES): CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1
InChIKey: CHNUOJQWGUIOLD-NFZZJPOKSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against purified rat lens aldose reductase (RLAR)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 319.41, ALogP 2.92, HBA 4, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N)nc3nc2N)c1
InChIKey: LOIKOLAEHONJTE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated Fibroblast growth factor receptor 1.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 297.32, ALogP 1.87, HBA 7, HBD 2, PSA 109.17, QED 0.76
Compound (SMILES): Cc1cc(C)c(C)c(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)c1C
InChIKey: NNYHIJGVHOAIGK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.51, ALogP 4.43, HBA 5, HBD 3, PSA 105.82, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc3nc(NCCCN4CCN(C)CC4)ncc3cc2-c2c(Cl)cccc2Cl)cc1
InChIKey: CGTDZZXDWFMLEF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 579.54, ALogP 6, HBA 7, HBD 3, PSA 98.31, QED 0.22
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)Nc4ccc(Cl)c(Cl)c4)nc3n2)CC1
InChIKey: NGLCMTJPGDJNOW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 634.4, ALogP 7, HBA 7, HBD 3, PSA 98.31, QED 0.18
Compound (SMILES): CCC(CCCN(CC)CC)Nc1c2ccccc2nc2ccccc12
InChIKey: QUTAMUNYXXDDMV-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity towards alpha2-delta subunit of a voltage gated calcium channel using [3H]gabapentin in human brain membrane (A710 membrane)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 349.52, ALogP 5.7, HBA 3, HBD 1, PSA 28.16, QED 0.5
Compound (SMILES): O=C(Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1)N1CCN(c2ccccn2)CC1
InChIKey: SUZWWHNGHBKGBJ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against human lipoprotein associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 531.62, ALogP 2.8, HBA 9, HBD 0, PSA 97.11, QED 0.25
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NNC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: ZVTSSQGUQFITGV-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Effective concentration required against human bombesin receptor 3 (BRS-3) in CHO cells by using FLIPR assay.
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 518.02, ALogP 3.66, HBA 3, HBD 5, PSA 115.12, QED 0.22
Compound (SMILES): O=C(Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: VFRZBYMGRAQDSN-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against human lipoprotein associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 594.69, ALogP 2.59, HBA 9, HBD 0, PSA 118.36, QED 0.21
Compound (SMILES): Cn1cc(Cc2cn(CC(=O)N3CCN(c4ccc(Br)cc4)CC3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: VOLCLGNXVJKPEP-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against human lipoprotein associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 611.54, ALogP 4.11, HBA 8, HBD 0, PSA 76.26, QED 0.22
Compound (SMILES): O=C(NCCCCc1cccnc1)c1ccc2nc3cc4c(cc3c(=O)n2c1)CCCC4
InChIKey: QCXMZWWKTPQMCQ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of human platelet thromboxane synthase (TXA2) was determined in human platelets
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 426.52, ALogP 3.87, HBA 5, HBD 1, PSA 76.36, QED 0.38
Compound (SMILES): CCN(CC)CCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1
InChIKey: BWRWVDQRWYBUIX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 504.47, ALogP 5.67, HBA 6, HBD 3, PSA 95.07, QED 0.37
Compound (SMILES): CC(C)c1ccc2nc3ccc(C(=O)NCCc4cccnc4)cn3c(=O)c2c1
InChIKey: FQHVTWFSIXJLNL-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Ability to inhibit platelet activating factor (PAF) binding to platelets by 50% was determined by using [3H]PAF as radioligand
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 386.46, ALogP 3.34, HBA 5, HBD 1, PSA 76.36, QED 0.53
Compound (SMILES): Cc1ncc(Cc2cn(CC(=O)N3CCN(c4ccc(Cl)cc4)CC3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: PZSJDFUPLHMUPH-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against human lipoprotein associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 579.1, ALogP 4.37, HBA 8, HBD 0, PSA 84.22, QED 0.23
Compound (SMILES): O=C(CN1CCC(Cc2ccccc2)CC1)NC(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: WHXXGGSFZXTUQR-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Effective concentration required against human bombesin receptor 3 (BRS-3) in CHO cells by using FLIPR assay.
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 522.69, ALogP 4.51, HBA 3, HBD 3, PSA 77.23, QED 0.27
Compound (SMILES): C[C@@H](Nc1nc(N)c2cnn(-c3ccccc3)c2n1)C(N)=O
InChIKey: GHYAGQNVDZBREU-MRVPVSSYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]N6-PIA (Kd, 1 nM) binding from Adenosine A1 receptor in whole rat brain membranes
Measurement: Ki = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 297.32, ALogP 0.68, HBA 7, HBD 3, PSA 124.74, QED 0.65
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)Nc4ccc(C(F)(F)F)cc4)nc3n2)CC1
InChIKey: PFCYMLKAPXNHFU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 633.51, ALogP 6.71, HBA 7, HBD 3, PSA 98.31, QED 0.19
Compound (SMILES): CC(Nc1nc(N)c2cnn(-c3ccccc3)c2n1)C(N)=O
InChIKey: GHYAGQNVDZBREU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]N6-PIA (Kd, 1 nM) binding from Adenosine A1 receptor in whole rat brain membranes
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 297.32, ALogP 0.68, HBA 7, HBD 3, PSA 124.74, QED 0.65
Compound (SMILES): C[C@H](Nc1nc(N)c2cnn(-c3ccccc3)c2n1)C(N)=O
InChIKey: GHYAGQNVDZBREU-QMMMGPOBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]N6-PIA (Kd, 1 nM) binding from Adenosine A1 receptor in whole rat brain membranes
Measurement: Ki = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 297.32, ALogP 0.68, HBA 7, HBD 3, PSA 124.74, QED 0.65
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CCNC(=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](N)Cc1ccc(O)cc1)C(C)C)C(=O)O
InChIKey: KXIGBLDYAYPKEM-IMAVANOCSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Effective concentration required against nueromedin B receptor (NMB-R) in CHO cells by using FLIPR assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1106.34
Compound (SMILES): CC(C)NC(=O)Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: MEGWJRRCEUYDCB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 531.49, ALogP 4.58, HBA 7, HBD 3, PSA 98.31, QED 0.37
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC
InChIKey: VOPNWXZDJKCCRE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 333.75, ALogP 4.18, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): O=C(NO)[C@H]1Cc2c([nH]c3ccccc23)CN1S(=O)(=O)c1ccc(N2CCOCC2)cc1
InChIKey: PSFVLJSHQMPQKQ-OAQYLSRUSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 456.52, ALogP 1.63, HBA 6, HBD 3, PSA 114.97, QED 0.41
Compound (SMILES): CC(C)C(NC(=O)c1ccc(Cl)c(S(=O)(=O)NC(=O)CSc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1)C(=O)N1[C@@H](C(=O)NC(C(=O)C(F)(F)F)C(C)C)C[C@H]2CCCC[C@H]21
InChIKey: RGZKGGRGAWVTHE-NETZONFISA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human Leukocyte Elastase from human sputum
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 915.54, ALogP 7.42, HBA 9, HBD 4, PSA 179.05, QED 0.15
Compound (SMILES): CC(CCc1cccnc1)NC(=O)c1ccc2nc3ccc(C(C)C)cc3c(=O)n2c1
InChIKey: PILGFSAXHNUWPL-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of human platelet thromboxane synthase (TXA2) was determined in human platelets
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 414.51, ALogP 4.12, HBA 5, HBD 1, PSA 76.36, QED 0.48
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)Nc4ccc(Br)cc4)nc3n2)CC1
InChIKey: NCBRFZSXMXIOAD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 644.4, ALogP 6.45, HBA 7, HBD 3, PSA 98.31, QED 0.19
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)Nc4ccc(Cl)cc4)nc3n2)CC1
InChIKey: JEPFUEYLCGNLKG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 599.95, ALogP 6.35, HBA 7, HBD 3, PSA 98.31, QED 0.2
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(I)cc(I)c1O
InChIKey: JWRGFJBEICZYSM-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate BK) (HCV)
UniProt: P26663
Assay: Inhibition of HCV BK NS5B polymerase
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 533.92, ALogP 5.16, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): CCNC(=O)Nc1nc2nc(NCCN(CC)CC)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: OARIOETVQLMGFJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 476.41, ALogP 4.89, HBA 6, HBD 3, PSA 95.07, QED 0.41
Compound (SMILES): CC(=O)NC(C(=O)N1CCSCC1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: BDSRBHWIGUHRNH-YECOWLKZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 371.46, ALogP -1.18, HBA 5, HBD 4, PSA 151.11, QED 0.35
Compound (SMILES): Cn1cc(Cc2cn(CC(=O)N3CCN(c4ccc(Cl)cc4)CC3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: JPTDRZSGLHARIQ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against human lipoprotein associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 567.09, ALogP 4, HBA 8, HBD 0, PSA 76.26, QED 0.24
Compound (SMILES): CC(=O)NC(C(=O)NC(C)CC(C)C)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: AMCMLLSUYOREQT-UOKOURQSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 369.47, ALogP -0.21, HBA 4, HBD 5, PSA 159.9, QED 0.29
Compound (SMILES): CCC(CC)NC(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: KOLAKFDBFQAURA-FHQIDYJMSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 355.44, ALogP -0.45, HBA 4, HBD 5, PSA 159.9, QED 0.29
Compound (SMILES): Cn1cc(Cc2cn(CC(=O)N3CCN(c4ccc(Cl)cc4)CC3)c(SCc3ccc(F)cc3)nc2=O)cnc1=O
InChIKey: PORCDVXGSYUQEN-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against human lipoprotein associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 595.1, ALogP 3.36, HBA 9, HBD 0, PSA 93.33, QED 0.23
Compound (SMILES): CN(C)c1ncc(Cc2cn(CC(=O)N3CCN(c4ccc(Cl)cc4)CC3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: GXXHFKOWJQYAMQ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against human lipoprotein associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 608.14, ALogP 4.12, HBA 9, HBD 0, PSA 87.46, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)C(CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccc(CN)c1
InChIKey: QIGZLJVYYYXMIH-WRVQWQNJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required for 50% inhibition of human plasma renin
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 831.07, ALogP 4.09, HBA 9, HBD 8, PSA 229.66, QED 0.08
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ncn(C)c3C[C@@H]2C(=O)NO)cc1
InChIKey: HRTBORRCNRXWRR-CQSZACIVSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 366.4, ALogP 0.05, HBA 7, HBD 2, PSA 113.76, QED 0.58
Compound (SMILES): O=C1CC2(C=CN1CCN1CCN(c3ccccc3Cl)CC1)CCCC2
InChIKey: XOSAFCKSDPJGTM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 373.93, ALogP 3.77, HBA 3, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): Cc1cc(C)c(C)c(-c2cc3cnc(N)nc3nc2N)c1C
InChIKey: MWKRDGPYRDVUTA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 293.37, ALogP 3.09, HBA 5, HBD 2, PSA 90.71, QED 0.72
Compound (SMILES): CCN(CC)CCCNc1ncc2cc(-c3c(Br)cccc3Br)c(NC(=O)NC(C)(C)C)nc2n1
InChIKey: CADIAVLAXLUJAC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 607.39, ALogP 6.28, HBA 6, HBD 3, PSA 95.07, QED 0.25
Compound (SMILES): CC1CCCCN1CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1
InChIKey: TWRMMAAINFMTFO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 544.53, ALogP 6.6, HBA 6, HBD 3, PSA 95.07, QED 0.29
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)Nc4ccccc4)nc3n2)CC1
InChIKey: QEXJMEVOCZLJQX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 565.51, ALogP 5.69, HBA 7, HBD 3, PSA 98.31, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)C(CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccc(OCC(=O)O)c1
InChIKey: ZJJUSDDGRAFRNF-WRVQWQNJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required for 50% inhibition of human plasma renin
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 876.07, ALogP 4.09, HBA 10, HBD 8, PSA 250.17, QED 0.07
Compound (SMILES): CCCCC(Sc1nc(NC)c2cnn(-c3ccccc3)c2n1)C(N)=O
InChIKey: MEUJEXCPMKJKPI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]N6-PIA from Adenosine A1 receptor from rat whole brain
Measurement: Ki = 0.745 nM (pChEMBL 9.130000114440918)
Descriptors: MW 370.48, ALogP 2.99, HBA 7, HBD 2, PSA 98.72, QED 0.47
Compound (SMILES): CC1=CC[C@@]2(CO)COC(c3ccc(O)cc3)[C@@H]1C2
InChIKey: XXIFNRNIQJKFLP-YTPLPTRZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity for estrogen receptor alpha
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 260.33, ALogP 2.8, HBA 3, HBD 2, PSA 49.69, QED 0.8
Compound (SMILES): OC[C@@]12CC=C[C@@H](C1)[C@H](c1ccc(O)cc1)CC2
InChIKey: RTWQEZPGFVTNAW-CWRNSKLLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity for estrogen receptor alpha
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 244.33, ALogP 3.21, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): COCC(C)NC(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: MKYNRXNWWOPKBP-YESITCRYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 357.41, ALogP -1.6, HBA 5, HBD 5, PSA 169.13, QED 0.26
Compound (SMILES): CC(=O)NC(C(=O)NC(C)CCc1ccccc1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: XTNBFMDOJBRXKJ-GWKNDBFUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 417.51, ALogP 0.38, HBA 4, HBD 5, PSA 159.9, QED 0.29
Compound (SMILES): Cn1cc(Cc2cn(CC(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: VLBKAMYWZDSDTK-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against human lipoprotein associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 601.54, ALogP 4.65, HBA 8, HBD 0, PSA 76.26, QED 0.22
Compound (SMILES): COC(=O)c1nc(-c2ccc3c(n2)C(=O)C(=N)C(OC)=C3O)c(N)c(-c2ccc(OC)c(OC)c2O)c1C
InChIKey: FJZWVTQJLJAQAE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 520.5, ALogP 3.3, HBA 12, HBD 4, PSA 187.17, QED 0.35
Compound (SMILES): C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N(C)[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc1)C1CCc2cc3nc(C)nc(O)c3cc21
InChIKey: GIMQSJOVQUNSIH-MUXGKCGLSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Binding affinity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 645.67, ALogP 2.51, HBA 9, HBD 5, PSA 210.56, QED 0.16
Compound (SMILES): C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc1)C1CCc2cc3nc(C)nc(O)c3cc21
InChIKey: DJBPYPCKXOFYII-QDQVWJFBSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Binding affinity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 631.64, ALogP 2.17, HBA 9, HBD 6, PSA 219.35, QED 0.14
Compound (SMILES): C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](C)C(=O)O)C(=O)O)cc1)C1CCc2cc3nc(C)nc(O)c3cc21
InChIKey: XKEXFUAHKWUPLX-BDPWFDOZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Binding affinity against thymidylate synthase from L1210 mouse leukemia cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 573.61, ALogP 2.32, HBA 8, HBD 5, PSA 182.05, QED 0.21
Compound (SMILES): O=C1CCC(=O)N1CCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: GFKRSFHMVDZUAR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor through displacement of [3H]prazosin in epididymal rat vas deferens.
Measurement: Ki = 91.96 nM (pChEMBL 7.039999961853027)
Descriptors: MW 356.25, ALogP 2.26, HBA 4, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(N)nc(NCCc4ccc(Cl)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: YLSWKEZWJQNZJU-FRLFKWGPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2A receptor in rat brain striatum
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 461.91, ALogP 0.47, HBA 10, HBD 5, PSA 160.44, QED 0.34
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2nc(NCCCN3CCOCC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: QJIICVSRCKDXPF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 532.48, ALogP 5.05, HBA 7, HBD 3, PSA 104.3, QED 0.37
Compound (SMILES): CN(C)CC(C)(C)CNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1
InChIKey: NEADWQYKOBKUBP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 518.49, ALogP 5.92, HBA 6, HBD 3, PSA 95.07, QED 0.36
Compound (SMILES): CCCN(C)C(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: VEEJNUWEPJMSAO-YECOWLKZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 341.41, ALogP -0.89, HBA 4, HBD 4, PSA 151.11, QED 0.35
Compound (SMILES): CCC(COC)NC(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: GXBYHDNSUOJGPX-DNDUJMJNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 371.44, ALogP -1.21, HBA 5, HBD 5, PSA 169.13, QED 0.25
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCCS(=O)(=O)O
InChIKey: PBTWZOFMDLMSBT-XOYGGWQXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required for 50% inhibition of human plasma renin
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 779.96, ALogP 1.39, HBA 10, HBD 8, PSA 258.01, QED 0.08
Compound (SMILES): CN(C)CCNC(=O)c1cccc2cc3cc(O)ccc3nc12
InChIKey: WHIXILDYJOJOPD-UHFFFAOYSA-N
Target: Aldehyde oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q06278
Assay: Inhibition of human aldehyde oxidase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 309.37, ALogP 2.39, HBA 4, HBD 2, PSA 65.46, QED 0.73
Compound (SMILES): CCCCC(CC)NC(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: MFGGZOXRUQUDRB-SNCKBNSDSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 383.49, ALogP 0.33, HBA 4, HBD 5, PSA 159.9, QED 0.27
Compound (SMILES): O=C(O)CN1C(=O)C(=O)N(CCc2ccccc2)C1=O
InChIKey: KGNDNCQUKBGVSY-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli Thymidine phosphorylase by spectrophotometry
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 276.25, ALogP 0.1, HBA 4, HBD 1, PSA 94.99, QED 0.61
Compound (SMILES): CCN(CC)CCCNc1ncc2cc(-c3c(C)cccc3C)c(NC(=O)NC(C)(C)C)nc2n1
InChIKey: VCNDNCLJYTUPOX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 477.66, ALogP 5.37, HBA 6, HBD 3, PSA 95.07, QED 0.36
Compound (SMILES): O=C(Cc1cccnc1)NNC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: GJNHOUWECRMHAT-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Effective concentration required against human bombesin receptor 3 (BRS-3) in CHO cells by using FLIPR assay.
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 484.56, ALogP 2.41, HBA 4, HBD 5, PSA 128.01, QED 0.23
Compound (SMILES): O=C(Cc1ccccc1)NNC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: NJNKMKAEZATWEJ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Effective concentration required against human bombesin receptor 3 (BRS-3) in CHO cells by using FLIPR assay.
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 483.57, ALogP 3.01, HBA 3, HBD 5, PSA 115.12, QED 0.24
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccncc1
InChIKey: ULHWJFTZJZSPCG-OMUSJNLJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required for 50% inhibition of human plasma renin
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 762.95, ALogP 3.1, HBA 9, HBD 7, PSA 216.53, QED 0.09
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N1CCN(Cc2ccccc2)CC1
InChIKey: IUPVSNKRLOPHMK-WRVQWQNJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required for 50% inhibition of human plasma renin
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 831.07, ALogP 3.73, HBA 9, HBD 6, PSA 198.09, QED 0.1
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCCCN(CCO)CCO
InChIKey: DZBPOCSWCYBLRC-DMCQDZEQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required for 50% inhibition of human plasma renin
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 817.04, ALogP 1.18, HBA 11, HBD 9, PSA 247.34, QED 0.06
Compound (SMILES): CN(C)CCCN(C)c1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1
InChIKey: KTQXUWCOAYRSAJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 504.47, ALogP 5.31, HBA 6, HBD 2, PSA 86.28, QED 0.45
Compound (SMILES): CCN(CC)CCCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC3CCCCC3)nc2n1
InChIKey: LSALXSOZDWYUQQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 558.56, ALogP 6.99, HBA 6, HBD 3, PSA 95.07, QED 0.22
Compound (SMILES): Cc1cccc(C)c1-c1cc2cnc(N)nc2nc1NC(=O)NC(C)(C)C
InChIKey: GQMZTFFTTCUZAW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 364.45, ALogP 3.81, HBA 5, HBD 3, PSA 105.82, QED 0.64
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](O)c1ccccc1
InChIKey: JOEYLCDQZXXENX-SDHOMARFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 485.67, ALogP 3.81, HBA 4, HBD 2, PSA 89.95, QED 0.53
Compound (SMILES): Cn1cc(Cc2cn(CCCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIKey: DMGXDLAAACKZRH-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against human lipoprotein associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 595.14, ALogP 4.78, HBA 8, HBD 0, PSA 76.26, QED 0.19
Compound (SMILES): O=C(Cc1cc2ccccc2[nH]1)NNC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: SACVPHQYAHLKCC-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Effective concentration required against human bombesin receptor 3 (BRS-3) in CHO cells by using FLIPR assay.
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 522.61, ALogP 3.49, HBA 3, HBD 6, PSA 130.91, QED 0.17