lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1nc(NCc2ccc(F)cc2)c2ncn(CCCCO)c2n1
InChIKey: JLNFUUXMZSXOJU-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 340.36, ALogP 2.22, HBA 7, HBD 2, PSA 99.65, QED 0.64
Compound (SMILES): CCCCn1cnc2c(NCc3ccc(F)cc3)nc(C#N)nc21
InChIKey: PKADZNWDJRRLAV-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 324.36, ALogP 3.25, HBA 6, HBD 1, PSA 79.42, QED 0.75
Compound (SMILES): N#Cc1nc(NCc2ccc(F)cc2)c2ncn(Cc3ccccc3)c2n1
InChIKey: KWJDHYVDTMIHFW-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 358.38, ALogP 3.5, HBA 6, HBD 1, PSA 79.42, QED 0.59
Compound (SMILES): N#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(Cc3cccnc3)c2n1
InChIKey: SZXMCUMCONYTJU-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 375.82, ALogP 3.41, HBA 7, HBD 1, PSA 92.31, QED 0.57
Compound (SMILES): N#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(CCCO)c2n1
InChIKey: YUWVGFWHMXEGHR-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 342.79, ALogP 2.35, HBA 7, HBD 2, PSA 99.65, QED 0.71
Compound (SMILES): N#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(CCCCO)c2n1
InChIKey: QWXBQVLCGICJIY-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 356.82, ALogP 2.74, HBA 7, HBD 2, PSA 99.65, QED 0.63
Compound (SMILES): COc1ccc(Cn2cnc3c(NCc4ccc(Cl)cc4)nc(C#N)nc32)cc1
InChIKey: UWOVVXWNOFSGLE-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 404.86, ALogP 4.02, HBA 7, HBD 1, PSA 88.65, QED 0.52
Compound (SMILES): N#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(Cc3cccc(C(F)(F)F)c3)c2n1
InChIKey: QTENGKOQSSJELW-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 442.83, ALogP 5.03, HBA 6, HBD 1, PSA 79.42, QED 0.47
Compound (SMILES): CCCCn1cnc2c(NCc3ccc(Br)cc3)nc(C#N)nc21
InChIKey: FBLDERZZYCKZFZ-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 385.27, ALogP 3.87, HBA 6, HBD 1, PSA 79.42, QED 0.7
Compound (SMILES): N#Cc1nc(NCc2ccc(Br)cc2)c2ncn(Cc3ccccc3)c2n1
InChIKey: MXHVKVPLTDAATO-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 419.29, ALogP 4.12, HBA 6, HBD 1, PSA 79.42, QED 0.53
Compound (SMILES): N#Cc1nc(NCc2ccc(Br)cc2)c2ncn(CCCc3ccccc3)c2n1
InChIKey: VZFKQGQRHAXYCZ-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 447.34, ALogP 4.71, HBA 6, HBD 1, PSA 79.42, QED 0.44
Compound (SMILES): N#Cc1nc(NCc2ccc(Cl)c(Cl)c2)c2ncn(CCO)c2n1
InChIKey: OIVPGGBPPXWQMY-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 363.21, ALogP 2.61, HBA 7, HBD 2, PSA 99.65, QED 0.72
Compound (SMILES): CCCCn1cnc2c(NCc3ccc(Cl)c(Cl)c3)nc(C#N)nc21
InChIKey: FSQIUURXINGUNK-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 375.26, ALogP 4.42, HBA 6, HBD 1, PSA 79.42, QED 0.69
Compound (SMILES): N#Cc1nc(NCc2ccc(Cl)c(Cl)c2)c2ncn(Cc3ccccc3)c2n1
InChIKey: LDNVKJRESPSQKU-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 409.28, ALogP 4.67, HBA 6, HBD 1, PSA 79.42, QED 0.52
Compound (SMILES): N#Cc1nc(NCc2ccc(Cl)c(Cl)c2)c2ncn(CCCO)c2n1
InChIKey: BDSGZPUKZJAYIB-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 377.24, ALogP 3, HBA 7, HBD 2, PSA 99.65, QED 0.69
Compound (SMILES): N#Cc1nc(NCc2ccc(Cl)c(Cl)c2)c2ncn(CC(O)CO)c2n1
InChIKey: GYSGSKCYLYNDPC-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 393.23, ALogP 1.97, HBA 8, HBD 3, PSA 119.88, QED 0.59
Compound (SMILES): N#Cc1nc(NCc2ccc(Cl)c(Cl)c2)c2ncn(CCCCCO)c2n1
InChIKey: XGGNEKDNMIBGDR-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 405.29, ALogP 3.78, HBA 7, HBD 2, PSA 99.65, QED 0.55
Compound (SMILES): COCOCCn1cnc2c(NCc3ccc(Cl)c(Cl)c3)nc(C#N)nc21
InChIKey: HNTREUQTSRXEKO-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 407.26, ALogP 3.24, HBA 8, HBD 1, PSA 97.88, QED 0.45
Compound (SMILES): COCCCn1cnc2c(NCc3ccc(Cl)c(Cl)c3)nc(C#N)nc21
InChIKey: ZPWRCRYJTMZRFV-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 391.26, ALogP 3.65, HBA 7, HBD 1, PSA 88.65, QED 0.62
Compound (SMILES): COC(CCn1cnc2c(NCc3ccc(Cl)c(Cl)c3)nc(C#N)nc21)OC
InChIKey: OQXFJGHHNAQMAE-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 421.29, ALogP 3.63, HBA 8, HBD 1, PSA 97.88, QED 0.55
Compound (SMILES): Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: MQXAYLIDIPHGSK-ZDUSSCGKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 427.42, ALogP 0.71, HBA 7, HBD 5, PSA 180.4, QED 0.35
Compound (SMILES): Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccccc1
InChIKey: PTOPHNKCVGRPMB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 254.29, ALogP 1.66, HBA 4, HBD 2, PSA 76.7, QED 0.73
Compound (SMILES): Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccncc1
InChIKey: UHQJMYLAQDCABI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 255.28, ALogP 1.06, HBA 5, HBD 2, PSA 89.59, QED 0.72
Compound (SMILES): Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(F)cc1
InChIKey: PLSZFXLJFLVLAG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 272.28, ALogP 1.8, HBA 4, HBD 2, PSA 76.7, QED 0.75
Compound (SMILES): Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(Cl)cc1
InChIKey: GTIHLDIWCZTTKP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 288.74, ALogP 2.32, HBA 4, HBD 2, PSA 76.7, QED 0.76
Compound (SMILES): Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(Br)cc1
InChIKey: FPMKGRSJBZZZBG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 333.19, ALogP 2.43, HBA 4, HBD 2, PSA 76.7, QED 0.76
Compound (SMILES): Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc([N+](=O)[O-])cc1
InChIKey: JWOUCMFFGRSADU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 299.29, ALogP 1.57, HBA 6, HBD 2, PSA 119.84, QED 0.56
Compound (SMILES): COc1ccc(Cn2c(C)cc3nc(N)[nH]c(=O)c32)cc1
InChIKey: JRTRRGFUCMJTIT-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 284.32, ALogP 1.67, HBA 5, HBD 2, PSA 85.93, QED 0.77
Compound (SMILES): Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(OC(F)(F)F)cc1
InChIKey: DKSFRNKMCVGKTD-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 338.29, ALogP 2.56, HBA 5, HBD 2, PSA 85.93, QED 0.77
Compound (SMILES): Cc1cc2nc(N)[nH]c(=O)c2n1Cc1cc(Cl)cc(Cl)c1
InChIKey: KMUVSVLIGVBDRC-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 323.18, ALogP 2.97, HBA 4, HBD 2, PSA 76.7, QED 0.76
Compound (SMILES): Cc1cc2nc(N)[nH]c(=O)c2n1Cc1cc(Br)cc(Br)c1
InChIKey: GJPQXCRNUUHPBJ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 412.08, ALogP 3.19, HBA 4, HBD 2, PSA 76.7, QED 0.68
Compound (SMILES): Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: VGXXUYUHCCAXLQ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 323.18, ALogP 2.97, HBA 4, HBD 2, PSA 76.7, QED 0.76
Compound (SMILES): NC(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)C1CC(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCC(c1ccccc1)c1ccccc1
InChIKey: YSUHYGYGQFSKDT-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1/Caspase-3/Caspase-9/Cytochrome c (PROTEIN COMPLEX), Homo sapiens
UniProt: P99999
Assay: Inhibition of Apaf-1-caspase 9-cytochrome c-caspase 3 complex in human HEK293 cytosolic extract using afc-DEVD as substrate preincubated for 30 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 768.57, ALogP 7.05, HBA 4, HBD 1, PSA 104.02, QED 0.15
Compound (SMILES): COc1cc(/C=C/c2ccccc2)oc(=O)c1
InChIKey: DKKJNZYHGRUXBS-BQYQJAHWSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 228.25, ALogP 2.82, HBA 3, HBD 0, PSA 39.44, QED 0.81
Compound (SMILES): O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1
InChIKey: DCKZGFRFXGBGOQ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 457.36, ALogP 4.6, HBA 4, HBD 2, PSA 92.34, QED 0.57
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3sccc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: FZTCXGOTDVRAFA-PGPOWNPESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]BH-CCK-8S from CC1 receptor expressed in guinea pig pancreatic cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 679.8, ALogP 6.22, HBA 6, HBD 5, PSA 161.9, QED 0.13
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3cc[nH]c3cc2C(=O)NC2CCCCCC2)cc(C(=O)O)c1
InChIKey: VYGHRMNKNSMJOQ-LJAQVGFWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]BH-CCK-8S from CC1 receptor expressed in guinea pig pancreatic cells
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 610.67, ALogP 5, HBA 5, HBD 6, PSA 177.69, QED 0.14
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccc(I)cc2)NC(=O)c2cc3cc[nH]c3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: WJZTYIGLBOSSFO-ZCNQTVIISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]BH-CCK-8S from CC1 receptor expressed in guinea pig pancreatic cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 788.64, ALogP 6.09, HBA 5, HBD 6, PSA 177.69, QED 0.1
Compound (SMILES): Nc1cccc2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)cc12
InChIKey: XMGJCAVOTGORLY-ODWHQZAISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]BH-CCK-8S from CC1 receptor expressed in guinea pig pancreatic cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 688.78, ALogP 5.74, HBA 6, HBD 6, PSA 187.92, QED 0.11
Compound (SMILES): COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O
InChIKey: JGPMMRGNQUBGND-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 338.44, ALogP 3.46, HBA 5, HBD 1, PSA 72.83, QED 0.44
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(-c3nnn[nH]3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: CAXKLUBUODFNJX-QFIPXVFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]BH-CCK-8S from CC1 receptor expressed in guinea pig pancreatic cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 452.48, ALogP 2.83, HBA 6, HBD 3, PSA 128.26, QED 0.44
Compound (SMILES): Nc1cccc2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc12
InChIKey: DFWWCOBXEMWKLW-ODWHQZAISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]BH-CCK-8S from CC1 receptor expressed in guinea pig pancreatic cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 688.78, ALogP 5.74, HBA 6, HBD 6, PSA 187.92, QED 0.11
Compound (SMILES): C[C@@H](NC(=O)C[C@@H]1CCCN1C(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIKey: DFBVJALNMQILKP-YKSTXUAISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]BH-CCK-8S from CC1 receptor expressed in guinea pig pancreatic cells
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 623.79, ALogP 4.81, HBA 4, HBD 3, PSA 115.81, QED 0.39
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2nc(-c3ccccc3)[nH]c2CC23CC4CC(CC(C4)C2)C3)c1
InChIKey: ADEJXGSEAKUDLU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]BH-CCK-8S from CC1 receptor expressed in guinea pig pancreatic cells
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 455.56, ALogP 5.79, HBA 3, HBD 3, PSA 95.08, QED 0.44
Compound (SMILES): COc1ccc(CCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)cc1
InChIKey: MFUSEKCCGCHOBJ-KVBYWJEESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]BH-CCK-8S from CC1 receptor expressed in guinea pig pancreatic cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 749.87, ALogP 4.81, HBA 7, HBD 6, PSA 187.95, QED 0.08
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C/C=C\C[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
InChIKey: WXHDDLDHALOYBD-IOPUJYQWSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I](Leu8,D-Trp22,Tyr25)-SRIF28 from human sst1 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 981.16, ALogP -0.85, HBA 12, HBD 13, PSA 332.22, QED 0.05
Compound (SMILES): C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1C/C=C\C[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: VVRYKLAVRKNGHY-VUBFVVBWSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I](Leu8,D-Trp22,Tyr25)-SRIF28 from human sst1 receptor
Measurement: IC50 = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 1027.24
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CCCC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
InChIKey: CEZMHJBDTNBHJJ-BFEZXMBISA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I](Leu8,D-Trp22,Tyr25)-SRIF28 from human sst1 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 983.18, ALogP -0.63, HBA 12, HBD 13, PSA 332.22, QED 0.06
Compound (SMILES): C[C@H](N)COC(=O)[C@H](CCCCN)NC(=O)Cc1c(-c2ccc3ccccc3c2)[nH]c2c1ccc1ccccc12
InChIKey: NFVRGDRCCNEGBS-LGGPFLRQSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity to sst5 receptor
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 536.68, ALogP 5.19, HBA 5, HBD 4, PSA 123.23, QED 0.14
Compound (SMILES): NCCCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(O)c3)N2C1=O
InChIKey: MNECGJMZATXLBT-RBBKRZOGSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 418.5, ALogP 3.28, HBA 4, HBD 3, PSA 102.66, QED 0.42
Compound (SMILES): COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1
InChIKey: MQSZRBPYXNEFHF-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A PR/8/34 H1N1 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay
Measurement: IC50 = 51500 nM (pChEMBL 4.289999961853027)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): CCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(O)c3)N2C1=O
InChIKey: IDGCPAFIELNTPI-PZJWPPBQSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 30 mins by luciferase-derived luminescence assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 389.46, ALogP 3.95, HBA 3, HBD 2, PSA 76.64, QED 0.66
Compound (SMILES): N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: DLMYFMLKORXJPO-HXUWFJFHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 363.48, ALogP 4.12, HBA 3, HBD 2, PSA 63.32, QED 0.62
Compound (SMILES): CCS(=O)(=O)O.OC1CC2CCC(C1)N2CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: TZDSHVRGWKAGEA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 400.98, ALogP 5.32, HBA 4, HBD 1, PSA 26.71, QED 0.75
Compound (SMILES): CN1Cc2c(ccc3c2CCO3)[C@@H](c2ccccc2)C1
InChIKey: FMSOPAUIHHSYKY-MRXNPFEDSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 265.36, ALogP 3.2, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cccc(O)c1
InChIKey: LOBCDGHHHHGHFA-LBPRGKRZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In vitro inhibitory concentration towards kinesin spindle protein activity of ATP hydrolysis in the presence of microtubules measured by ATPase assay (n=3)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 292.36, ALogP 1.75, HBA 4, HBD 3, PSA 70.59, QED 0.58
Compound (SMILES): CC(C)(O)C1C[C@@H](O)[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1
InChIKey: SVYIMXYKHRBHSG-LQLGUEGYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 437.62, ALogP 5.1, HBA 3, HBD 3, PSA 65.48, QED 0.58
Compound (SMILES): O=C(O)c1cc2c(cc1S(=O)(=O)O)C1C(C3C2C2(Cl)C(Cl)=C(Cl)C3(Cl)C2(Cl)Cl)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
InChIKey: QCIIYEDWVXHYTF-UHFFFAOYSA-N
Target: Adenylate cyclase (SINGLE PROTEIN), Arthrospira platensis
UniProt: O32393
Assay: Inhibition of Spirulina platensis adenylyl cyclase assessed as cAMP level by cAMP immunogenic assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 797.79, ALogP 8.74, HBA 3, HBD 2, PSA 91.67, QED 0.23
Compound (SMILES): Oc1cccc(C(c2cc(Cl)c(O)c(Cl)c2)C(c2cc(Cl)c(O)c(Cl)c2)c2cc(Cl)c(O)c(Cl)c2)c1Cl
InChIKey: SCDFOCUXYNCYDM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 639.57, ALogP 10.05, HBA 4, HBD 4, PSA 80.92, QED 0.18
Compound (SMILES): CSc1ccc2nc(-c3ccc(N)cc3)cn2c1
InChIKey: AEDCJFPKFVWIEF-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to beta amyloid plaque in human Alzheimer's disease brain tissue
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 255.35, ALogP 3.31, HBA 4, HBD 1, PSA 43.32, QED 0.56
Compound (SMILES): CNc1ccc(-c2cn3cc(SC)ccc3n2)cc1
InChIKey: JCXLDDQYRLEQAR-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to beta amyloid plaque in human Alzheimer's disease brain tissue
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 269.37, ALogP 3.76, HBA 4, HBD 1, PSA 29.33, QED 0.73
Compound (SMILES): CSc1ccc2nc(-c3ccc(N(C)C)cc3)cn2c1
InChIKey: WOYCDVDURLTMAW-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to beta amyloid plaque in human Alzheimer's disease brain tissue
Measurement: Ki = 7.93 nM (pChEMBL 8.100000381469727)
Descriptors: MW 283.4, ALogP 3.79, HBA 4, HBD 0, PSA 20.54, QED 0.68
Compound (SMILES): COC(=O)CCSc1ccc2nc(-c3ccc(N(C)C)cc3)cn2c1
InChIKey: RWXGGIYJYAMLQN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to beta amyloid plaque in human Alzheimer's disease brain tissue
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 355.46, ALogP 3.72, HBA 6, HBD 0, PSA 46.84, QED 0.5
Compound (SMILES): CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: BPRHUIZQVSMCRT-VEUZHWNKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 481.55, ALogP 2.4, HBA 7, HBD 3, PSA 140.92, QED 0.47
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccccc2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: OHTOJWWPLAFRPV-HLUKFBSCSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 497.57, ALogP 3.58, HBA 6, HBD 4, PSA 124.68, QED 0.3
Compound (SMILES): COc1ccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)cc1.[Na+]
InChIKey: YBCHPWUBIXQNTA-HLUKFBSCSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 527.59, ALogP 3.59, HBA 7, HBD 4, PSA 133.91, QED 0.27
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)cc2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: DMNROBCOUQBRNK-HLUKFBSCSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 515.56, ALogP 3.72, HBA 6, HBD 4, PSA 124.68, QED 0.29
Compound (SMILES): Cc1ccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)cc1.[Na+]
InChIKey: VEGKDAAILHTMLD-OHIDFYLOSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 511.59, ALogP 3.89, HBA 6, HBD 4, PSA 124.68, QED 0.29
Compound (SMILES): COCc1cccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)c1.[Na+]
InChIKey: WFCNQOWMFMHBBC-BNUOYOMZSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 541.62, ALogP 3.73, HBA 7, HBD 4, PSA 133.91, QED 0.24
Compound (SMILES): CC(C)c1c(C(=O)NCc2cccc(C#N)c2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: JCGNQZJIGDJNQW-OHIDFYLOSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 522.58, ALogP 3.46, HBA 7, HBD 4, PSA 148.47, QED 0.28
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: PRFCDCHTFRICII-AKAHRZQNSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse recombinant NPS receptor expressed in HEK293 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 2177.48
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: QIZAHWPCUKCBRQ-XNAUDWGHSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse recombinant NPS receptor expressed in HEK293 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 2.344 nM (pChEMBL 8.630000114440918)
Descriptors: MW 2203.52
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: TXPYFPIQDGTJKY-IFVWIKGWSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse recombinant NPS receptor expressed in HEK293 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 2226.56
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(C(=O)N(C)C)cc2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: JJVTWNFBAHKKMK-BNUOYOMZSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 568.65, ALogP 3.29, HBA 7, HBD 4, PSA 144.99, QED 0.25
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: BCVABOBLJBGOJB-GNRICNFPSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse recombinant NPS receptor expressed in HEK293 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 2153.5
Compound (SMILES): CC(C)c1c(C(=O)N(C)Cc2ccccc2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: QNZVHGFLWUUMBT-OHIDFYLOSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 511.59, ALogP 3.93, HBA 6, HBD 3, PSA 115.89, QED 0.34
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1nn(-c2ccc(F)cc2)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c1C(C)C.[Na+]
InChIKey: UXJTWCMEXMUYND-BNUOYOMZSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 525.62, ALogP 4.32, HBA 6, HBD 3, PSA 115.89, QED 0.31
Compound (SMILES): CC(C)c1c(C(=O)N(Cc2ccccc2)C(C)C)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: GHIYTBXOSJNHQK-JIMLSGQQSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 539.65, ALogP 4.7, HBA 6, HBD 3, PSA 115.89, QED 0.29
Compound (SMILES): Cc1cccc(CN(C)C(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)c1.[Na+]
InChIKey: YBYLSWLVOGTXLV-BNUOYOMZSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 525.62, ALogP 4.23, HBA 6, HBD 3, PSA 115.89, QED 0.33
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: NTUHRVFCBGVZFW-XJEBPGRNSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse recombinant NPS receptor expressed in HEK293 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 2193.57
Compound (SMILES): Cc1ccc(CN(C)C(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)cc1.[Na+]
InChIKey: APEAXYIHZPPBFT-BNUOYOMZSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 525.62, ALogP 4.23, HBA 6, HBD 3, PSA 115.89, QED 0.33
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: KCTUVWAAQVHZBZ-XNAUDWGHSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse recombinant NPS receptor expressed in HEK293 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 2313.41
Compound (SMILES): COc1ccc(CN(C)C(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)cc1.[Na+]
InChIKey: AMXYHNUJUYVAAB-OHIDFYLOSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 541.62, ALogP 3.93, HBA 7, HBD 3, PSA 125.12, QED 0.3
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: LNCDLWHUUZNGPH-XNAUDWGHSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse recombinant NPS receptor expressed in HEK293 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 2205.51
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: RRPMOUPCBGQGJE-XNAUDWGHSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse recombinant NPS receptor expressed in HEK293 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 2221.96
Compound (SMILES): CC(C)c1c(C(=O)N(C)Cc2ccccc2F)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: PBNWMLLVCRBTOG-HLUKFBSCSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 529.58, ALogP 4.07, HBA 6, HBD 3, PSA 115.89, QED 0.33
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: KIBIINNEICQCCU-XNAUDWGHSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse recombinant NPS receptor expressed in HEK293 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 0.6457 nM (pChEMBL 9.1899995803833)
Descriptors: MW 2266.42
Compound (SMILES): CC(C)c1c(C(=O)N(C)Cc2cccc(F)c2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: SCONZNJXWXASFU-OHIDFYLOSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 529.58, ALogP 4.07, HBA 6, HBD 3, PSA 115.89, QED 0.33
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C)cc1OC2(C)C
InChIKey: XPHADQVQXKHSBO-HUUCEWRRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 300.44, ALogP 5.3, HBA 2, HBD 1, PSA 29.46, QED 0.66
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: OQQLDODLYXSLBA-AMESULNGSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse recombinant NPS receptor expressed in HEK293 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 2201.55
Compound (SMILES): CC(C)c1c(C(=O)N(C)Cc2ccc(F)cc2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: DSKZNQYIMQBZAJ-OHIDFYLOSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 529.58, ALogP 4.07, HBA 6, HBD 3, PSA 115.89, QED 0.33
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: QEKZYLQXLCKCGX-XNAUDWGHSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse recombinant NPS receptor expressed in HEK293 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 2255.52
Compound (SMILES): CCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: DZDXLXMWVSKJDH-IAGOWNOFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Partial agonist activity at wild type CB2 receptor (unknown origin) stably expressed in HEK293T assessed as decrease in forskolin induced cAMP level preincubated for 15 mins followed by forskolin addition incubated for 15 mins by HTRF assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 328.5, ALogP 6.08, HBA 2, HBD 1, PSA 29.46, QED 0.68
Compound (SMILES): CC(C)c1c(C(=O)N(C)Cc2ccc(F)cc2F)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: JXLYZRWYOVKIKZ-HLUKFBSCSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 547.57, ALogP 4.2, HBA 6, HBD 3, PSA 115.89, QED 0.31
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(C#N)cc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: USFJJTRHYOWOFE-VOFJOIQMSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse recombinant NPS receptor expressed in HEK293 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 2212.53
Compound (SMILES): CCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: ADXMNDLGCLUVBL-QZTJIDSGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 342.52, ALogP 6.47, HBA 2, HBD 1, PSA 29.46, QED 0.64
Compound (SMILES): CC(C)c1c(C(=O)N(C)Cc2cccc(F)c2F)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: LFAJHJHRPFVAAB-MUCZFFFMSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 547.57, ALogP 4.2, HBA 6, HBD 3, PSA 115.89, QED 0.31
Compound (SMILES): CCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: ZKFMBNXOLWLPFN-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 356.55, ALogP 6.86, HBA 2, HBD 1, PSA 29.46, QED 0.46
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: VROYYZGQRAJJBH-XNAUDWGHSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse recombinant NPS receptor expressed in HEK293 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 2232.52
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CCCC(C)C)cc1OC2(C)C
InChIKey: NVOPEPXNFPWHIE-QZTJIDSGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 328.5, ALogP 5.98, HBA 2, HBD 1, PSA 29.46, QED 0.69
Compound (SMILES): CC(C)c1c(C(=O)N(C)[C@H](C)c2ccccc2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: WQFSBPONZHQVHA-WQYLJGHSSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 525.62, ALogP 4.49, HBA 6, HBD 3, PSA 115.89, QED 0.32
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: AQOVGYTWJMXUMB-AMESULNGSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse recombinant NPS receptor expressed in HEK293 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 2201.55
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C3CCCC3)cc1OC2(C)C
InChIKey: KENIGRBQVUEUPI-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 354.53, ALogP 6.47, HBA 2, HBD 1, PSA 29.46, QED 0.62
Compound (SMILES): CC(C)c1c(C(=O)N(C)[C@@H](C)c2ccccc2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: WQFSBPONZHQVHA-LISMCIFZSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 525.62, ALogP 4.49, HBA 6, HBD 3, PSA 115.89, QED 0.32
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C3CCCCCC3)cc1OC2(C)C
InChIKey: QCAPAERUHGOSHX-NHCUHLMSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 382.59, ALogP 7.25, HBA 2, HBD 1, PSA 29.46, QED 0.43
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(Oc3ccccc3)cc1OC2(C)C
InChIKey: DMLRNNWWEGAXRE-QZTJIDSGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 336.43, ALogP 5.8, HBA 3, HBD 1, PSA 38.69, QED 0.7
Compound (SMILES): COc1cc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)CCC=C(C)C)c3O)O2)ccc1O
InChIKey: PMKNILHJZILHLN-AGBQBWRISA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE assessed as butyrylthiocholine iodide hydrolysis after 10 mins preincubation by spectrophotometry
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 438.52, ALogP 5.75, HBA 6, HBD 3, PSA 96.22, QED 0.48