lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: BKGPGDSCCKKTNT-QFIPXVFZSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibition of bovine pancreatic trypsin
Measurement: Ki = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 466.56, ALogP 2.55, HBA 5, HBD 2, PSA 116.79, QED 0.41
Compound (SMILES): CNC(=O)N(O)CC1=Cc2cc(Oc3ccc(F)cc3)ccc2OC1
InChIKey: SOEOWQASEQWFFZ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibitory concentration against human platelet thromboxane synthetase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 344.34, ALogP 3.42, HBA 4, HBD 2, PSA 71.03, QED 0.66
Compound (SMILES): CN1CCN(C2Cn3cccc3Sc3ccc(F)cc32)CC1
InChIKey: FNXVFVIKVBLUPH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Half-maximal inhibition of [3H]-7-OH-DPAT binding to Dopamine receptor D3 in rat tissue homogenate
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 317.43, ALogP 3.08, HBA 4, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2[nH]c3ccccc3c21
InChIKey: SPBXLWNNWOLJEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibitory constant for human 5-hydroxytryptamine 2A receptor transfected in to CHO cells
Measurement: Ki = 1.175 nM (pChEMBL 8.930000305175781)
Descriptors: MW 417.48, ALogP 5.07, HBA 4, HBD 1, PSA 62.13, QED 0.51
Compound (SMILES): CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YSFRXMSOTXOZQZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma transfected in HEK293 cells
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): Cc1cccc(-c2n[nH]cc2-c2ccc(O)cc2)n1
InChIKey: YOLJORSLLBNCFO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 251.29, ALogP 3.15, HBA 3, HBD 2, PSA 61.8, QED 0.74
Compound (SMILES): OCCN1CCN(C2Cn3cccc3Sc3ccc(F)cc32)CC1
InChIKey: YHNPEPCGBKSLOS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Half-maximal inhibition of [3H]-spiperone binding to Dopamine receptor D3 in rat tissue homogenate
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 347.46, ALogP 2.44, HBA 5, HBD 1, PSA 31.64, QED 0.92
Compound (SMILES): Nc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: KMXFOTQAKQWIOA-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory activity against protein kinase C alpha tyrosine kinase.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 351.8, ALogP 4.08, HBA 6, HBD 4, PSA 104.54, QED 0.41
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccncc4)s3)C2=O)c1
InChIKey: UOAUNXSBPSBSQS-KRWDZBQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 60 min reaction time after substrate addition.
Measurement: IC50 = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 455.57, ALogP 2.17, HBA 6, HBD 3, PSA 129.24, QED 0.37
Compound (SMILES): OCCN1CCN(C2Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: IKILHTNIHYFIHG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Half-maximal inhibition of [3H]-7-OH-DPAT binding to Dopamine receptor D3 in rat tissue homogenate
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 363.91, ALogP 2.96, HBA 5, HBD 1, PSA 31.64, QED 0.91
Compound (SMILES): CCOC(=O)c1ccc(OC(=O)c2ccc3c(c2)C(C)(C)CCN3C)cc1
InChIKey: UGHNUUSNQRGYRQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Transcriptional activation in CV-1 cells expressing Retinoid X receptor RXR gamma
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 367.45, ALogP 4.2, HBA 5, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): NC(=O)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2OC1
InChIKey: FPOBKZCHKXONBB-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibitory concentration against human platelet thromboxane synthetase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 312.32, ALogP 3.02, HBA 4, HBD 2, PSA 85.02, QED 0.67
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: PFMGKNXOXIEXRB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha transfected in HEK293 cells
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): CN1CCCN(C2Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: MTLBWLDYHWAFEN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Half-maximal inhibition of [3H]-7-OH-DPAT binding to Dopamine receptor D3 in rat tissue homogenate
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 347.92, ALogP 3.98, HBA 4, HBD 0, PSA 11.41, QED 0.77
Compound (SMILES): CCN1CCN(C2Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: KVCCOUNQAONHEJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Half-maximal inhibition of [3H]-7-OH-DPAT binding to Dopamine receptor D3 in rat tissue homogenate
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 347.92, ALogP 3.98, HBA 4, HBD 0, PSA 11.41, QED 0.81
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PJAMNQXPYIKTPE-KRCBVYEFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant MOR expressed in CHO cells co-expressing C-terminally modified Galphaqi5 assessed as induction of calcium mobilization by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 599.73, ALogP 1.81, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): CCC(Cc1ccc(OC)c(OCCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: XRWICJKJHIYETJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration for agonist activity on human Peroxisome proliferator activated receptor alpha-Gal4 chimeric receptor in transfected KRP-297 cells
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 396.41, ALogP 4.99, HBA 3, HBD 1, PSA 55.76, QED 0.65
Compound (SMILES): COc1ccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: CNEAVADKWYPXBR-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory activity against protein kinase C alpha tyrosine kinase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.8, ALogP 4.43, HBA 5, HBD 2, PSA 75.72, QED 0.57
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: OPNAVJJOJBREBM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from Human Adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 374.36, ALogP 2.92, HBA 8, HBD 2, PSA 115.17, QED 0.5
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: XIJHWXXXIMEHKW-LJWNLINESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 9.53 nM (pChEMBL 8.020000457763672)
Descriptors: MW 571.68, ALogP 1.19, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): O=C(O)C[C@@](O)(C(=O)O)[C@H](O)C(=O)O
InChIKey: ZMJBYMUCKBYSCP-CVYQJGLWSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Reversible binding potential for rat ATP-Citrate Lyase as carbon-carbon bond cleavage activity in citrate substrate
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 208.12, ALogP -2.28, HBA 5, HBD 5, PSA 152.36, QED 0.34
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CC1(Br)Br
InChIKey: OIIAXWLRPPDBHW-AHTUAUCYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 526.35, ALogP 8.1, HBA 2, HBD 1, PSA 29.46, QED 0.23
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)O)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: BXKRONFNAOPLMU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from Human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 454.43, ALogP 2.16, HBA 10, HBD 3, PSA 169.54, QED 0.34
Compound (SMILES): Cl.Cn1cc2c(nc(NC(=O)Nc3ccncc3)n3nc(-c4ccco4)nc23)n1
InChIKey: VMRFIOVYQIWKEF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-MRE 3008-F20 from Human Adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 375.35, ALogP 2.31, HBA 9, HBD 2, PSA 128.06, QED 0.5
Compound (SMILES): CCN1CCN(C2Cn3cccc3Sc3ccc(F)cc32)CC1
InChIKey: HXNZZHNYAXGYCA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Half-maximal inhibition of [3H]-spiperone binding to Dopamine receptor D3 in rat tissue homogenate
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 331.46, ALogP 3.47, HBA 4, HBD 0, PSA 11.41, QED 0.84
Compound (SMILES): Nc1[nH]cnc2nnc(Nc3cccc(Cl)c3)c1-2
InChIKey: ZDNMTYMNWKRHQA-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory activity against protein kinase C alpha tyrosine kinase.
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 260.69, ALogP 2.28, HBA 5, HBD 3, PSA 92.51, QED 0.66
Compound (SMILES): Clc1cccc(Nc2[nH]nc3ncnc(Nc4ccccc4)c23)c1
InChIKey: XCZCKVIRXXMKJC-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory activity against protein kinase C alpha tyrosine kinase.
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 336.79, ALogP 4.49, HBA 5, HBD 3, PSA 78.52, QED 0.51
Compound (SMILES): Oc1cccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIKey: DVMBLTDKHALLLH-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory activity against protein kinase C alpha tyrosine kinase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.77, ALogP 4.12, HBA 5, HBD 3, PSA 86.72, QED 0.52
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccncc3)n3nc(-c4ccco4)nc23)n1
InChIKey: KHRCLUNNZRRZTF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 375.35, ALogP 2.31, HBA 9, HBD 2, PSA 128.06, QED 0.5
Compound (SMILES): OC1(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CCCCC4)c3)o2)CCNCC1
InChIKey: SAMLUEXYGUANPP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human cytochrome P450 2D6
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 436.53, ALogP 4.86, HBA 6, HBD 3, PSA 83.21, QED 0.53
Compound (SMILES): Clc1cccc(Nc2[nH]cnc3nnc(-c4ccccc4)c2-3)c1
InChIKey: JBHXXYIRQFVFOU-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory activity against protein kinase C alpha tyrosine kinase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.77, ALogP 4.37, HBA 4, HBD 2, PSA 66.49, QED 0.59
Compound (SMILES): COc1ccc(CNc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: KGHAUONMJSXUDW-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory activity against protein kinase C alpha tyrosine kinase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.84, ALogP 4.37, HBA 6, HBD 3, PSA 87.75, QED 0.46
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KHMNQJDESQDVPF-FKBYEOEOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 452.56, ALogP 1.08, HBA 5, HBD 4, PSA 138.75, QED 0.47
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CC1(Cl)Cl
InChIKey: RNMKCDKJDCUKNL-AHTUAUCYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 437.45, ALogP 7.79, HBA 2, HBD 1, PSA 29.46, QED 0.28
Compound (SMILES): CC(/C=C/C=C(\C)c1ccc2c(c1)C(C)(C)CS2)=C\C(=O)O
InChIKey: LWOPJLGICWVJGG-SEBRYRKESA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activation in CV-1 cells expressing RAR-alpha receptor
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 314.45, ALogP 5.06, HBA 2, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): COc1cccc(CNc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIKey: ASEKFENKLHTYMI-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory activity against protein kinase C alpha tyrosine kinase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.84, ALogP 4.37, HBA 6, HBD 3, PSA 87.75, QED 0.46
Compound (SMILES): Clc1cccc(CNc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIKey: QFEGUXCVHFPAEW-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory activity against protein kinase C alpha tyrosine kinase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.26, ALogP 5.02, HBA 5, HBD 3, PSA 78.52, QED 0.45
Compound (SMILES): CN1CCN(C2Cn3cccc3Sc3ccc(Br)cc32)CC1
InChIKey: ZMGDSWCUJROUAZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Half-maximal inhibition of [3H]-7-OH-DPAT binding to Dopamine receptor D3 in rat tissue homogenate
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 378.34, ALogP 3.7, HBA 4, HBD 0, PSA 11.41, QED 0.75
Compound (SMILES): CC(=O)Oc1ccc(-n2nc3c(=O)[nH]c4ccccc4n3c2=O)cc1
InChIKey: TZTWHGNQXQXGGR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor expressed in CHO cells by [125I]AB-MECA displacement.
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 336.31, ALogP 1.25, HBA 7, HBD 1, PSA 98.46, QED 0.44
Compound (SMILES): O=C(NNC(=O)c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIKey: NRILHXUEHSTWTI-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 275.22, ALogP 1.26, HBA 5, HBD 2, PSA 114.48, QED 0.65
Compound (SMILES): C[N+](C)(C)CCCCCC[N+](C)(C)C.[Br-].[Br-]
InChIKey: FAPSXSAPXXJTOU-UHFFFAOYSA-L
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02710
Assay: Compound was evaluated for the binding constant for association with nicotinic acetylcholine receptor (nAChR)
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 202.39, ALogP 1.96, HBA 0, HBD 0, PSA 0, QED 0.44
Compound (SMILES): Cc1ccccc1C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(F)(F)F)C(=O)C(=O)N[C@@H](C)c1ccc2ccccc2c1)C(C)(C)C
InChIKey: HOTYIQRBUUORJU-MGDWCJICSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of hepatitis c virus Non structural protein 3 protease/Non structural protein 4A protease
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1070.13
Compound (SMILES): Cc1ccccc1C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(F)(F)F)C(=O)C(=O)NCc1ccc(O)cc1)C(C)(C)C
InChIKey: XKBNMUGCTFZZNE-VNKKIWOVSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of hepatitis c virus Non structural protein 3 protease/Non structural protein 4A protease
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1022.04
Compound (SMILES): Cc1ccccc1C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(F)(F)F)C(=O)C(=O)N[C@H](C)c1ccccc1)C(C)(C)C
InChIKey: MKZMSPZMLQRZHL-CYGYYJEZSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of hepatitis c virus Non structural protein 3 protease/Non structural protein 4A protease
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1020.07
Compound (SMILES): COc1cccc(CNC(=O)C(=O)[C@@H](CC(F)(F)F)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(C)(C)C)c1
InChIKey: MJPVAXQMSOFKDD-GSJKKGKHSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of hepatitis c virus Non structural protein 3 protease/Non structural protein 4A protease
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1036.07
Compound (SMILES): Cc1ccccc1C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(F)(F)F)C(=O)C(=O)N[C@@H](C)c1ccccc1)C(C)(C)C
InChIKey: MKZMSPZMLQRZHL-FMKAGAGGSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of hepatitis c virus Non structural protein 3 protease/Non structural protein 4A protease
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1020.07
Compound (SMILES): CC[C@H](NC(=O)C(=O)[C@@H](CC(F)(F)F)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(C)(C)C)c1ccccc1
InChIKey: HKSISWCCRDBUAA-WYJYNXRBSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of hepatitis c virus Non structural protein 3 protease/Non structural protein 4A protease
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1034.1
Compound (SMILES): Cc1ccccc1C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(F)(F)F)C(=O)C(=O)N[C@H](c1ccccc1)C(C)C)C(C)(C)C
InChIKey: SQQFGHYTWWEYTB-OGRCYCFGSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of hepatitis c virus Non structural protein 3 protease/Non structural protein 4A protease
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1048.12
Compound (SMILES): Cc1ccccc1C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(F)(F)F)C(=O)C(=O)NCc1ccccc1)C(C)(C)C
InChIKey: FRGWURYHPUCUDI-VNKKIWOVSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of hepatitis c virus Non structural protein 3 protease/Non structural protein 4A protease
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1006.04
Compound (SMILES): CC(C)N(C(=O)/C=C/C=C/c1ccc2c(c1)OCO2)C(C)C
InChIKey: XUXUBWLCLZNEFG-KQQUZDAGSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Modulation of GABAA alpha1beta2gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced chloride ion current at holding potential -70 mV by two-microelectrode voltage clamp assay
Measurement: EC50 = 86700 nM (pChEMBL 4.059999942779541)
Descriptors: MW 301.39, ALogP 3.63, HBA 3, HBD 0, PSA 38.77, QED 0.62
Compound (SMILES): Cc1ccccc1C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](N)C(=O)C(N)=O)C(C)(C)C
InChIKey: OYVNEIKGJACQSE-MCXFESJKSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of hepatitis c virus Non structural protein 3 protease/Non structural protein 4A protease
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 848.91, ALogP -2.29, HBA 12, HBD 11, PSA 372.68, QED 0.04
Compound (SMILES): CCCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(C)(C)C)C(=O)C(N)=O
InChIKey: CEEARFKAZMLMSC-NOCPHRDISA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of hepatitis c virus Non structural protein 3 protease/Non structural protein 4A protease
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 890, ALogP -0.01, HBA 11, HBD 10, PSA 346.66, QED 0.05
Compound (SMILES): CC[C@H](NC(=O)C(=O)[C@@H](CC(F)(F)F)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(C)(C)C)c1ccc2ccccc2c1
InChIKey: GOWAZEHKZOVILU-DAZOYDDBSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of hepatitis c virus Non structural protein 3 protease/Non structural protein 4A protease
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1084.16
Compound (SMILES): CC(=O)OCC[N+](C)(C)C.[Cl-]
InChIKey: JUGOREOARAHOCO-UHFFFAOYSA-M
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71402 nM (pChEMBL 4.145999908447266)
Descriptors: MW 146.21, ALogP 0.26, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2sccc2N1
InChIKey: XLKHCIUFNPNLIE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of GST-tagged CDK1/cyclin B (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 333.21, ALogP 4.15, HBA 2, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2sccc2N1
InChIKey: XLKHCIUFNPNLIE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 333.21, ALogP 4.15, HBA 2, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): C[N+](C)(C)CCCCCC[N+](C)(C)C.[Br-].[Br-]
InChIKey: FAPSXSAPXXJTOU-UHFFFAOYSA-L
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02714
Assay: Compound was evaluated for the binding constant for association with nicotinic acetylcholine receptor (nAChR)
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 202.39, ALogP 1.96, HBA 0, HBD 0, PSA 0, QED 0.44
Compound (SMILES): CC(C)N(C(=O)/C=C/C=C/c1ccc2c(c1)OCO2)C(C)C
InChIKey: XUXUBWLCLZNEFG-KQQUZDAGSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Modulation of GABAA alpha1beta2gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induced chloride ion current at holding potential -70 mV by two-microelectrode voltage clamp assay
Measurement: EC50 = 86700 nM (pChEMBL 4.059999942779541)
Descriptors: MW 301.39, ALogP 3.63, HBA 3, HBD 0, PSA 38.77, QED 0.62
Compound (SMILES): CC(=O)OCC[N+](C)(C)C.[Cl-]
InChIKey: JUGOREOARAHOCO-UHFFFAOYSA-M
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71402 nM (pChEMBL 4.145999908447266)
Descriptors: MW 146.21, ALogP 0.26, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): C[N+](C)(C)CCCCCC[N+](C)(C)C.[Br-].[Br-]
InChIKey: FAPSXSAPXXJTOU-UHFFFAOYSA-L
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02712
Assay: Compound was evaluated for the binding constant for association with nicotinic acetylcholine receptor (nAChR)
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 202.39, ALogP 1.96, HBA 0, HBD 0, PSA 0, QED 0.44
Compound (SMILES): CN1C(=O)c2ccccc2SSc2ccccc2NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN=C(N)N
InChIKey: YITSCMGHJOGUNC-ROUUACIJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [3H]-SKF- 107260 binding to purified alphaIIb-beta3 integrin of human platelets
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 601.71, ALogP 1.01, HBA 8, HBD 6, PSA 209.31, QED 0.12
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2ccc3c(c2)CN(CCc2ccccc2)C(=O)C(CC(=O)O)N3)cc1
InChIKey: NGJVQDDXILMUHF-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [3H]-SKF- 107260 binding to purified alphaIIb-beta3 integrin of human platelets
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 485.54, ALogP 3.06, HBA 5, HBD 5, PSA 148.61, QED 0.24
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: XRURHRUDSRBRSG-YHUYYLMFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [3H]-SKF- 107260 binding to purified alphaIIb-beta3 integrin of human platelets
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 579.62, ALogP -4.08, HBA 8, HBD 8, PSA 256.22, QED 0.09
Compound (SMILES): O=C(OC1CN2CCC1CC2)c1cc(Cl)cc2nc[nH]c12
InChIKey: QNWYGZSLSMZTIQ-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 305.76, ALogP 2.47, HBA 4, HBD 1, PSA 58.22, QED 0.87
Compound (SMILES): CN1C2CCCC1CC(OC(=O)c1cc(Cl)cc3[nH]cnc13)C2
InChIKey: AJBPRZPQPZEFBX-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 333.82, ALogP 3.39, HBA 4, HBD 1, PSA 58.22, QED 0.86
Compound (SMILES): O=C(OC1CN2CCC1CC2)c1cccc2[nH]cnc12
InChIKey: GWWYTCNQOVHBHJ-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 271.32, ALogP 1.81, HBA 4, HBD 1, PSA 58.22, QED 0.85
Compound (SMILES): CN1C2CCCC1CC(OC(=O)c1cccc3[nH]cnc13)C2
InChIKey: SBVUOEWNVMMLHY-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 299.37, ALogP 2.74, HBA 4, HBD 1, PSA 58.22, QED 0.87
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)/C=C/c1ccccc1)C(C)C
InChIKey: HDQPLPMETHVQRE-RBBYZGPNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 458.6, ALogP 3.22, HBA 5, HBD 3, PSA 104.73, QED 0.35
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)Cc1ccccc1)C(C)C
InChIKey: VOHJEUUAZSQHKE-ACIOBRDBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 446.59, ALogP 2.75, HBA 5, HBD 3, PSA 104.73, QED 0.45
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cc(Cl)cc2nc[nH]c12
InChIKey: ZSVQUSFCJUITKQ-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 304.78, ALogP 2.04, HBA 3, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): CC(C)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)c1ccccc1
InChIKey: JETWJZFQCFXJCC-NLJOTIRTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 472.67, ALogP 4.65, HBA 4, HBD 3, PSA 95.5, QED 0.36
Compound (SMILES): C[C@](O)(C(=O)Nc1ccc(C(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: LVEDGSIMCSQNNX-INIZCTEOSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: In vitro ATP-sensitive potassium channel (KATP) activity in cells expressing human KATP channels Kir6.2 and sulfonylurea receptor 2B
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 337.3, ALogP 3.17, HBA 3, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): COCCn1ccc2cc(Sc3ccc(/C=C/C(=O)N4CCN(C(C)=O)CC4)cc3Cl)ccc21
InChIKey: XWTGFUGJJCIZRY-XBXARRHUSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (30-60)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 498.05, ALogP 4.8, HBA 5, HBD 0, PSA 54.78, QED 0.44
Compound (SMILES): CCn1ccc2cccc(Sc3ccc(/C=C/C(=O)N4CCN(C(C)=O)CC4)cc3Cl)c21
InChIKey: IBJIONZZKQZZDE-CSKARUKUSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (120-140)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 468.02, ALogP 5.17, HBA 4, HBD 0, PSA 45.55, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)Cc1ccccc1
InChIKey: NQSCOFZZUOYTNT-FEVNIDIWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 506.69, ALogP 4.39, HBA 4, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3cccc4ccn(C)c34)c(Cl)c2)CC1
InChIKey: RINLDUKDNNFJSS-VQHVLOKHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 454, ALogP 4.69, HBA 4, HBD 0, PSA 45.55, QED 0.54
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1
InChIKey: MGNVKEDNEHUAAL-OHSXHVKISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 494.63, ALogP 3.34, HBA 5, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): CC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: LKCMEPVSKAGIMN-FIXSFTCYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 466.57, ALogP 3.44, HBA 4, HBD 3, PSA 95.5, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cccc(F)c1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)Cc1ccccc1
InChIKey: SMULLMIPSOYMDE-FEVNIDIWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 524.68, ALogP 4.53, HBA 4, HBD 3, PSA 95.5, QED 0.36
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)CCC(C)C
InChIKey: TZMDKHIHZYZUIC-JAXLGGSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 440.63, ALogP 3.33, HBA 5, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: XHRLUUGNVDAOHE-WPFOTENUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 460.62, ALogP 3.14, HBA 5, HBD 3, PSA 104.73, QED 0.42
Compound (SMILES): CC(C)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)C(C)C
InChIKey: SKJAOGSAOGTJSM-AWRGLXIESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 438.65, ALogP 3.99, HBA 4, HBD 3, PSA 95.5, QED 0.41
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4cc[nH]c4c3)c(Cl)c2)CC1
InChIKey: MSANEFFUSIOKNH-XVNBXDOJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 439.97, ALogP 4.68, HBA 3, HBD 1, PSA 56.41, QED 0.6
Compound (SMILES): CCCC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)CCC(C)C
InChIKey: VYOYUMHNYHPBOT-AWRGLXIESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 438.65, ALogP 4.14, HBA 4, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): CC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)CCC(C)C
InChIKey: UMSGCLZSVJGZBB-ONTIZHBOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 410.6, ALogP 3.36, HBA 4, HBD 3, PSA 95.5, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)O
InChIKey: REHCAGGNZNJENJ-JAXLGGSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 432.56, ALogP 2.66, HBA 4, HBD 4, PSA 115.73, QED 0.43
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: WRAGBOCAZCEZIG-WPFOTENUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 496.6, ALogP 3.42, HBA 5, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): CC(C)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)Cc1ccccc1
InChIKey: QXXVYYCOLDXKKA-PNIUZAESSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 486.7, ALogP 4.58, HBA 4, HBD 3, PSA 95.5, QED 0.36
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)Cc1ccccc1F)C(C)C
InChIKey: DYIKNOIBKPSOFC-ACIOBRDBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 464.58, ALogP 2.89, HBA 5, HBD 3, PSA 104.73, QED 0.44
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(ccn4C)c3)c(Cl)c2)CC1
InChIKey: FOXOPJJICTTZEU-XBXARRHUSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 454, ALogP 4.69, HBA 4, HBD 0, PSA 45.55, QED 0.54
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C
InChIKey: KCUIKGJJXJVGBL-PCCBWWKXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 432.56, ALogP 2.82, HBA 5, HBD 3, PSA 104.73, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)Cc1ccccc1
InChIKey: BJMNUVVFPQVFTR-FEVNIDIWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 542.67, ALogP 4.67, HBA 4, HBD 3, PSA 95.5, QED 0.34
Compound (SMILES): CCn1cc(CN(C)C)c2cccc(Sc3ccc(/C=C/C(=O)N4CCN(C(C)=O)CC4)cc3Cl)c21
InChIKey: DOTRUZSRWNXWJD-ZRDIBKRKSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (100-110)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 525.12, ALogP 5.23, HBA 5, HBD 0, PSA 48.79, QED 0.4
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](NC(=O)Cc1ccccc1)C(C)C
InChIKey: VOHJEUUAZSQHKE-MDNUFGMLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 446.59, ALogP 2.75, HBA 5, HBD 3, PSA 104.73, QED 0.45
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(ccn4CC(=O)O)c3)c(Cl)c2)CC1
InChIKey: DIXVQCDOAZRZLS-XVNBXDOJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (320-350)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 498, ALogP 4.23, HBA 5, HBD 1, PSA 82.85, QED 0.52
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4[nH]cc(CN(C)C)c4c3)c(Cl)c2)CC1
InChIKey: FLEDTAVZFHUYSW-WEVVVXLNSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (370-470)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 497.06, ALogP 4.74, HBA 4, HBD 1, PSA 59.65, QED 0.5
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(Cl)c2)CC1
InChIKey: PZJWSJORJOUILO-XVNBXDOJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (30-60)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 458.97, ALogP 3.97, HBA 5, HBD 0, PSA 59.08, QED 0.65
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCO4)c(Cl)c2)CC1
InChIKey: FKFWCWLZUOSSNM-XVNBXDOJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (110-140)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 444.94, ALogP 3.92, HBA 5, HBD 0, PSA 59.08, QED 0.67
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCC(C(=O)N(C)C)O4)c(Cl)c2)CC1
InChIKey: YZCNYQLRQDZAIE-WEVVVXLNSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 530.05, ALogP 3.42, HBA 6, HBD 0, PSA 79.39, QED 0.55
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCC(C(=O)O)O4)c(Cl)c2)CC1
InChIKey: JKIWMIGBZFKLHT-XVNBXDOJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 502.98, ALogP 3.42, HBA 6, HBD 1, PSA 96.38, QED 0.63
Compound (SMILES): CCOc1c(Sc2ccc(/C=C/C(=O)N3CCN(C(C)=O)CC3)cc2Cl)ccc2c1OCCO2
InChIKey: YSCQEWQIIQUHAR-WEVVVXLNSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (90-100)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 503.02, ALogP 4.37, HBA 6, HBD 0, PSA 68.31, QED 0.55
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4[nH]ccc4c3)c(Cl)c2)CC1
InChIKey: SWIQOJQBTDWCRB-XVNBXDOJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (20-30)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 439.97, ALogP 4.68, HBA 3, HBD 1, PSA 56.41, QED 0.6
Compound (SMILES): c1ccc(CCCNCCc2ccccc2)cc1
InChIKey: MCXHGJLRTJKZGT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing 1A/2A NMDA receptor subtype
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.36, ALogP 3.45, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)c1ccccc1
InChIKey: WWACLJMMCUOJJQ-QXTIUPHPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 492.66, ALogP 4.46, HBA 4, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): CCOc1c(Sc2ccc(/C=C/C(=O)N3CCN(C(C)=O)CC3)cc2Cl)cc(Cl)c2cccnc12
InChIKey: GZUBGTRIHHDYOX-VQHVLOKHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 530.48, ALogP 5.8, HBA 5, HBD 0, PSA 62.74, QED 0.38
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)C1(c2ccccc2)CC1)C(C)C
InChIKey: RYVUQTWYUUFQLL-RJGXRXQPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 472.63, ALogP 3.24, HBA 5, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3cc4[nH]c(O)nc4cc3Cl)c(Cl)c2)CC1
InChIKey: MGQXQCUUTIULTG-HWKANZROSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (728-860)
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 491.4, ALogP 4.43, HBA 5, HBD 2, PSA 89.53, QED 0.53
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)C(=O)c1ccccc1)C(C)C
InChIKey: YULIVJQGXZSERE-JAXLGGSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 460.57, ALogP 2.39, HBA 6, HBD 3, PSA 121.8, QED 0.26
Compound (SMILES): CCCC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: XLUKXKIYQQMPJU-JCYRPKCISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 458.64, ALogP 3.95, HBA 4, HBD 3, PSA 95.5, QED 0.42
Compound (SMILES): CC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: JEPOEPAUWSAKQH-FIXSFTCYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of amyloid beta protein production in transfected H4 (neuroglioma) cells expressing APF constructs.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 430.59, ALogP 3.17, HBA 4, HBD 3, PSA 95.5, QED 0.5