lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Cc1cc(C(=O)O)ccc1N1C(=O)CCC1(CO)CO
InChIKey: HNXQEEDHFSWJOE-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Brisbane/59/2007(H1N1)) neuraminidase using fluorogenic substrate 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid preincubated with inhibitor for 30 mins measured after 15 mins by fluorescence analysis
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 321.37, ALogP 1.43, HBA 4, HBD 3, PSA 98.07, QED 0.74
Compound (SMILES): CCC(CC)Cc1cc(C(=O)O)ccc1N1C(=O)CCC1(CO)CO
InChIKey: MUURHYZBGHJZCY-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Brisbane/59/2007(H1N1)) neuraminidase using fluorogenic substrate 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid preincubated with inhibitor for 30 mins measured after 15 mins by fluorescence analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 349.43, ALogP 2.21, HBA 4, HBD 3, PSA 98.07, QED 0.67
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NCC(=O)Oc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCN
InChIKey: YNBJVCQEZLDAMW-FUDKSRODSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin
Measurement: Ki = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 619.77, ALogP -1.83, HBA 9, HBD 11, PSA 275.45, QED 0.02
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NCC(=O)Oc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCNC(=N)N
InChIKey: DSRKAPJWEGZNMZ-FUDKSRODSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 661.81, ALogP -2.31, HBA 9, HBD 13, PSA 311.33, QED 0.02
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NCC(=O)Oc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCCN
InChIKey: OBPMVMIJKKGWAB-FIXSFTCYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin
Measurement: Ki = 7490 nM (pChEMBL 5.130000114440918)
Descriptors: MW 633.8, ALogP -1.44, HBA 9, HBD 11, PSA 275.45, QED 0.02
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NCC(=O)Oc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCCNC(=N)N
InChIKey: IYZBLQOWMGDWSY-FIXSFTCYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 675.84, ALogP -1.92, HBA 9, HBD 13, PSA 311.33, QED 0.02
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NCC(=O)Oc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCCCN
InChIKey: WSHXKBCPTDSUDB-LSQMVHIFSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin
Measurement: Ki = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 647.83, ALogP -1.05, HBA 9, HBD 11, PSA 275.45, QED 0.02
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NCC(=O)Oc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCCCNC(=N)N
InChIKey: GKXDIRCNTYEJGE-LSQMVHIFSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 689.87, ALogP -1.53, HBA 9, HBD 13, PSA 311.33, QED 0.02
Compound (SMILES): CCc1ccc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NCC(=O)Oc2ccccc2)C(C)C)cc1
InChIKey: JSCKKFNXFYAQBN-NSVAZKTRSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin
Measurement: Ki = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 666.83, ALogP 0.9, HBA 8, HBD 10, PSA 249.43, QED 0.03
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NCC(=O)Oc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc(CNC(=N)N)cc1
InChIKey: MRMARZMGNSRUNS-KLJDGLGGSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 709.86, ALogP -0.68, HBA 9, HBD 13, PSA 311.33, QED 0.03
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NCC(=O)Oc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1cccc(CN)c1
InChIKey: MEHMODNCAZZFSG-KLJDGLGGSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 667.82, ALogP -0.2, HBA 9, HBD 11, PSA 275.45, QED 0.03
Compound (SMILES): COc1ccc2c(c1)N(O)C(=O)[C@@H](N)C2
InChIKey: DTOYJWLYYMSLDG-QMMMGPOBSA-N
Target: Kynurenine--oxoglutarate transaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6YP21
Assay: Inhibition of human KAT3 using L-kynurenine as substrate measured after 24 hrs by SpectraMax plate reader analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 208.22, ALogP 0.3, HBA 4, HBD 2, PSA 75.79, QED 0.65
Compound (SMILES): N[C@H]1Cc2cc(Cl)ccc2N(O)C1=O
InChIKey: XVXJYGTXKUWWPG-ZETCQYMHSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human recombinant KAT2 assessed as conversion of L-kynurenine into kynurenic acid after 15 to 20 hrs
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 212.64, ALogP 0.95, HBA 3, HBD 2, PSA 66.56, QED 0.63
Compound (SMILES): Cc1ccc2c(c1)C[C@H](N)C(=O)N2O
InChIKey: YHNKOXHFIAAWOE-QMMMGPOBSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human recombinant KAT2 assessed as conversion of L-kynurenine into kynurenic acid after 15 to 20 hrs
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 192.22, ALogP 0.6, HBA 3, HBD 2, PSA 66.56, QED 0.59
Compound (SMILES): N[C@H]1Cc2cc(C(F)(F)F)ccc2N(O)C1=O
InChIKey: RZRMGHCWYNGFIN-ZETCQYMHSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human recombinant KAT2 assessed as conversion of L-kynurenine into kynurenic acid after 15 to 20 hrs
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 246.19, ALogP 1.31, HBA 3, HBD 2, PSA 66.56, QED 0.68
Compound (SMILES): N[C@H]1Cc2c(F)cccc2N(O)C1=O
InChIKey: PYFPGGZHLUSKPB-ZETCQYMHSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human recombinant KAT2 assessed as conversion of L-kynurenine into kynurenic acid after 15 to 20 hrs
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 196.18, ALogP 0.43, HBA 3, HBD 2, PSA 66.56, QED 0.59
Compound (SMILES): N[C@H]1Cc2c(Cl)cccc2N(O)C1=O
InChIKey: GWPBRSYWMWWJNP-ZETCQYMHSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human recombinant KAT2 assessed as conversion of L-kynurenine into kynurenic acid after 15 to 20 hrs
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 212.64, ALogP 0.95, HBA 3, HBD 2, PSA 66.56, QED 0.63
Compound (SMILES): Cc1cccc2c1C[C@H](N)C(=O)N2O
InChIKey: ACYJVRITATYAGF-QMMMGPOBSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human recombinant KAT2 assessed as conversion of L-kynurenine into kynurenic acid after 15 to 20 hrs
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 192.22, ALogP 0.6, HBA 3, HBD 2, PSA 66.56, QED 0.59
Compound (SMILES): COc1cccc2c1C[C@H](N)C(=O)N2O
InChIKey: PJCDQRSYTXZUTI-ZETCQYMHSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human recombinant KAT2 assessed as conversion of L-kynurenine into kynurenic acid after 15 to 20 hrs
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 208.22, ALogP 0.3, HBA 4, HBD 2, PSA 75.79, QED 0.65
Compound (SMILES): N[C@H]1Cc2c(cccc2C(F)(F)F)N(O)C1=O
InChIKey: QDSAKEQDZWBELG-ZETCQYMHSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human recombinant KAT2 assessed as conversion of L-kynurenine into kynurenic acid after 15 to 20 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 246.19, ALogP 1.31, HBA 3, HBD 2, PSA 66.56, QED 0.68
Compound (SMILES): CCCC(=O)Nc1cccc(NC(=O)c2cc(C)ccc2Br)c1
InChIKey: BYKXADYBFGJVQU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of SFLLRN-NH2-stimulated PAR1-mediated platelet activation in platelet-rich human plasma assessed as surface expression of P-selectin after 20 mins by flow cytometry
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 375.27, ALogP 4.75, HBA 2, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): CCCC(=O)Nc1cccc(NC(=O)c2ccc(F)cc2Br)c1
InChIKey: FALHMESLGKCEMH-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of SFLLRN-NH2-stimulated PAR1-mediated platelet activation in platelet-rich human plasma assessed as surface expression of P-selectin after 20 mins by flow cytometry
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 379.23, ALogP 4.58, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): CCCC(=O)Nc1cccc(NC(=O)c2cc(F)ccc2Br)c1
InChIKey: PSEPCRCESOAYGQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of SFLLRN-NH2-stimulated PAR1-mediated platelet activation in platelet-rich human plasma assessed as surface expression of P-selectin after 20 mins by flow cytometry
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 379.23, ALogP 4.58, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): CCCC(=O)Nc1cccc(NC(=O)c2cc(Cl)ccc2Br)c1
InChIKey: WHLLUZPQLKUHKL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of SFLLRN-NH2-stimulated PAR1-mediated platelet activation in platelet-rich human plasma assessed as surface expression of P-selectin after 20 mins by flow cytometry
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 395.68, ALogP 5.09, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): CCCC(=O)Nc1cccc(NC(=O)c2c(Cl)cccc2Br)c1
InChIKey: GDVAWBZTUFFZRQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of SFLLRN-NH2-stimulated PAR1-mediated platelet activation in platelet-rich human plasma assessed as surface expression of P-selectin after 20 mins by flow cytometry
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 395.68, ALogP 5.09, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): CCCC(=O)Nc1cccc(NC(=O)c2cccc(Cl)c2Cl)c1
InChIKey: IPPUYYAQMZPBBL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of SFLLRN-NH2-stimulated PAR1-mediated platelet activation in platelet-rich human plasma assessed as surface expression of P-selectin after 20 mins by flow cytometry
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 351.23, ALogP 4.98, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): CCCC(=O)Nc1cccc(NC(=O)c2c(C)cccc2C)c1
InChIKey: ODVXNNGBBRQYOW-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of SFLLRN-NH2-stimulated PAR1-mediated platelet activation in platelet-rich human plasma assessed as surface expression of P-selectin after 20 mins by flow cytometry
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 310.4, ALogP 4.29, HBA 2, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): CC(C)C(=O)Nc1cccc(NC(=O)c2ccccc2Br)c1
InChIKey: LLSVHLKJVSTBGP-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of SFLLRN-NH2-stimulated PAR1-mediated platelet activation in platelet-rich human plasma assessed as surface expression of P-selectin after 20 mins by flow cytometry
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 361.24, ALogP 4.3, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): CCCc1nc2ccc(NC(=O)c3ccccc3Cl)cc2c(=O)n1Cc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: LUSZIINDNVXQHA-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 derived from IL1beta and TNFalpha stimulated human HeLa cells microsomal fraction using PGH2 as substrate preincubated for 30 mins prior to substrate addition measured after 1 min by LC-MS/MS analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 542.47, ALogP 7.62, HBA 4, HBD 1, PSA 63.99, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NCC(=O)Oc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1cccc(CNC(=N)N)c1
InChIKey: HSAHVGLIISFNMU-KLJDGLGGSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin
Measurement: Ki = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 709.86, ALogP -0.68, HBA 9, HBD 13, PSA 311.33, QED 0.03
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NCC(=O)Oc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1CCNCC1
InChIKey: KVCZNRJJNISKEN-LSQMVHIFSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin
Measurement: Ki = 9710 nM (pChEMBL 5.010000228881836)
Descriptors: MW 645.81, ALogP -1.43, HBA 9, HBD 11, PSA 261.46, QED 0.03
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NCC(=O)Oc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1CCN(C(=N)N)CC1
InChIKey: QZDLEFNXMHSSSK-LSQMVHIFSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 687.85, ALogP -1.82, HBA 9, HBD 12, PSA 302.54, QED 0.03
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NCC(=O)Oc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc(C(=N)N)cc1
InChIKey: TXGYYOZRFLNEHP-GNKBHMEESA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 680.82, ALogP -0.37, HBA 9, HBD 12, PSA 299.3, QED 0.03
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc(C(=N)N)cc1)C(C)C
InChIKey: AHKGSNDXDDRPEL-NSVAZKTRSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 700.93, ALogP 1.69, HBA 7, HBD 12, PSA 290.07, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc(C(=N)N)cc1)C(C)C
InChIKey: ZYTBYKTVYKEQNC-UFYCRDLUSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 588.72, ALogP -1.43, HBA 7, HBD 12, PSA 290.07, QED 0.06
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(C(=N)N)cc1)C(C)C
InChIKey: ILYCGYSHJAWRHL-YCVJPRETSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 672.92, ALogP 2.55, HBA 7, HBD 10, PSA 254.19, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: AAYRDVQZUZFTDJ-AQRCPPRCSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 825.07, ALogP -2.2, HBA 10, HBD 14, PSA 367.51, QED 0.02
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: NSDBHCQEYZIMBX-QUQVWLGBSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 843.11, ALogP -2.49, HBA 11, HBD 14, PSA 367.51, QED 0.02
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: GASURSHSMUGTGR-AQRCPPRCSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 840.09, ALogP -3.11, HBA 11, HBD 15, PSA 393.53, QED 0.02
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: OCGUJZHWTICTAT-JNRWAQIZSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 875.09, ALogP -2.29, HBA 11, HBD 15, PSA 387.74, QED 0.02
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: GMUPCOJICSAYPN-QCOJBMJGSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 783.04, ALogP -2.37, HBA 10, HBD 14, PSA 364.43, QED 0.02
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: PULSUFQQUFXMFO-AQRCPPRCSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 826.06, ALogP -1.6, HBA 10, HBD 14, PSA 361.72, QED 0.02
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: BLVLWSMSFSFGME-QCOJBMJGSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 784.02, ALogP -1.77, HBA 10, HBD 14, PSA 358.64, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
InChIKey: JDKYOGLOHFFQID-VGWMRTNUSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 642.77, ALogP -5.09, HBA 9, HBD 17, PSA 398.22, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
InChIKey: RMSDLIVVDARAQX-HVTWWXFQSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 798.96, ALogP -6.35, HBA 11, HBD 21, PSA 489.22, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
InChIKey: QVVDVENEPNODSI-BTNSXGMBSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 955.15, ALogP -7.6, HBA 13, HBD 25, PSA 580.22, QED 0.02
Compound (SMILES): CCCN(CCC)c1cccc2nc(Nc3c(C)cc(C)cc3C)c(C)nc12
InChIKey: RWYLUZYLNSDJGQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 376.55, ALogP 6.23, HBA 4, HBD 1, PSA 41.05, QED 0.53
Compound (SMILES): CCCC(CCC)Nc1cccc2nc(Nc3c(C)cc(C)cc3C)c(C)nc12
InChIKey: RHFZDQJVDYKBHA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 390.58, ALogP 6.99, HBA 4, HBD 2, PSA 49.84, QED 0.44
Compound (SMILES): CCCN(CCC)c1cccc2nc(Nc3c(C)cc(C)cc3C)c(=O)[nH]c12
InChIKey: XKVULWVDEDTPQX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 378.52, ALogP 5.22, HBA 4, HBD 2, PSA 61.02, QED 0.59
Compound (SMILES): CCCN(CCC)c1cccc2nc(Nc3c(C)cc(C)cc3C)c(=O)n(C)c12
InChIKey: FNKFMDRKLZSFGN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 392.55, ALogP 5.23, HBA 5, HBD 1, PSA 50.16, QED 0.6
Compound (SMILES): CCCN(CCC)c1cccc2nc(N(C)c3c(C)cc(C)cc3C)c(=O)n(C)c12
InChIKey: NXJKWIRNXUCNSF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.57, ALogP 5.25, HBA 5, HBD 0, PSA 41.37, QED 0.54
Compound (SMILES): CCCN(CCC)c1cccc2nc(Nc3c(C)cc(C)cc3C)c(C)cc12
InChIKey: RBYNVYWHUQMOGA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 375.56, ALogP 6.84, HBA 3, HBD 1, PSA 28.16, QED 0.49
Compound (SMILES): Cc1cc(C)c(Nc2nc3cccc(N(CC4CC4)CC4CC4)c3cc2C)c(C)c1
InChIKey: TZZRYYFXCFPPDN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 399.58, ALogP 6.84, HBA 3, HBD 1, PSA 28.16, QED 0.47
Compound (SMILES): Cc1cc(C)c(Nc2nc3cccc(N(CC4CCOCC4)CC4CC4)c3cc2C)c(C)c1
InChIKey: AMPLHRZGGAECTP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 443.64, ALogP 6.86, HBA 4, HBD 1, PSA 37.39, QED 0.43
Compound (SMILES): Cc1cc(C)c(Nc2nc3cccc(N(CC4CC4)C4CCOCC4)c3cc2C)c(C)c1
InChIKey: IOAOJCXOGVORFO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 429.61, ALogP 6.61, HBA 4, HBD 1, PSA 37.39, QED 0.48
Compound (SMILES): CCCN(CCC)c1cccc2nc(Nc3c(OC)cc(COC)cc3OC)c(C)cc12
InChIKey: SFTBDFRHTOANFY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 437.58, ALogP 6.08, HBA 6, HBD 1, PSA 55.85, QED 0.39
Compound (SMILES): CCCN(CCC)c1cccc2nc(Nc3c(OC)cc(OC)cc3OC)c(C)cc12
InChIKey: SFYLYLYCCGETGG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 423.56, ALogP 5.94, HBA 6, HBD 1, PSA 55.85, QED 0.44
Compound (SMILES): O=C(O)C(=O)O.Oc1cccc(C2CCC3CCCCN3C2)c1
InChIKey: IXLZJCYTLAFFMV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]N-0437 binding to Dopamine receptor D2 in rat striatal membranes
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 231.34, ALogP 3.12, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): N.N.O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1[N+](=O)[O-]
InChIKey: KJSXWQOJQZIYIC-OJSHLMAWSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inactivation of thymidylate synthetase measured asKi at 6.8 pH 30 degrees Celsius temp
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 353.18, ALogP -1.8, HBA 9, HBD 4, PSA 194.22, QED 0.27
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@H](N[C@H]2C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIKey: RHTXSPWFNLOEIR-VZZRTTEASA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibitory activity against porcine maltase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 369.37, ALogP -5.39, HBA 11, HBD 9, PSA 192.33, QED 0.22
Compound (SMILES): CO[C@H]1O[C@H](C)[C@H](N[C@H]2C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIKey: DDTZJHXLXKTKCV-LMWFTFQKSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibitory activity against porcine maltase
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 353.37, ALogP -4.36, HBA 10, HBD 8, PSA 172.1, QED 0.25
Compound (SMILES): C[C@H]1C[C@H](N)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: KFAHUFMWLAVDGT-WAGSQZOVSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibitory activity against porcine maltase
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 336.39, ALogP -4.39, HBA 9, HBD 9, PSA 179.66, QED 0.25
Compound (SMILES): C[C@H]1C[C@H](O)[C@H](O)[C@@H](O)[C@H]1N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: WJJVGBUUWKHCQX-GWKHEUGJSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibitory activity against porcine maltase
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 337.37, ALogP -4.35, HBA 9, HBD 9, PSA 173.87, QED 0.25
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIKey: UQSNMDDZJRJJQN-UWYSCFCESA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibitory activity against porcine maltase
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 351.35, ALogP -4.59, HBA 10, HBD 8, PSA 172.1, QED 0.23
Compound (SMILES): CO[C@H]1O[C@H](C)[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIKey: KFHKERRGDZTZQJ-UZYNFKIKSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibitory activity against porcine maltase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 335.35, ALogP -3.56, HBA 9, HBD 7, PSA 151.87, QED 0.26
Compound (SMILES): CCCN1CC[C@H]2c3cccc(OC)c3CC[C@@H]21
InChIKey: VUKJBNUKLLGULS-ZFWWWQNUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 245.37, ALogP 3.21, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): C[C@H](c1ccccc1)[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: AQSAVWDCKRXSBP-OLMNPRSZSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vivo inhibitory potency against neutral endopeptidase by displacement of [3H]HACBOGly binding in mouse kidney
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 357.48, ALogP 3.15, HBA 3, HBD 3, PSA 66.4, QED 0.64
Compound (SMILES): CC(c1ccccc1)C(CS)C(=O)N[C@@H](C)C(=O)O
InChIKey: ABBSOQIXYPZCKO-YZRBJQDESA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vivo inhibitory potency against neutral endopeptidase by displacement of [3H]HACBOGly binding in mouse kidney
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 281.38, ALogP 1.93, HBA 3, HBD 3, PSA 66.4, QED 0.7
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: VFKHECGAEJNAMV-LAHCRNKXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to adenosine A2A receptor in rat striatal membranes by measuring displacement of specific [3H]-CGS- 21680 as radioligand
Measurement: Ki = 8540 nM (pChEMBL 5.070000171661377)
Descriptors: MW 251.25, ALogP -1.56, HBA 8, HBD 4, PSA 130.31, QED 0.48
Compound (SMILES): CC[C@]1(c2ccc(N)cc2)CCC(=O)NC1=O
InChIKey: ROBVIMPUHSLWNV-CYBMUJFWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Concentration inhibiting Aromatase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 232.28, ALogP 1.35, HBA 3, HBD 2, PSA 72.19, QED 0.6
Compound (SMILES): C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1
InChIKey: WHXMKTBCFHIYNQ-SECBINFHSA-N
Target: Troponin C, slow skeletal and cardiac muscles (SINGLE PROTEIN), Homo sapiens
UniProt: P63316
Assay: Binding affinity to recombinant human Cardiac troponin C (1 to 89 residues) expressed in Escherichia coli assessed as dissociation constant
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 280.29, ALogP 1.36, HBA 6, HBD 2, PSA 113.43, QED 0.64
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-MGBGTMOVSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was tested on human Alpha-1A adrenergic receptor
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): CCOC(=O)[C@@]1(CCCCCCOc2ccc(Cl)cc2)CO1
InChIKey: DZLOHEOHWICNIL-QGZVFWFLSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of BSEP (unknown origin)
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 326.82, ALogP 4, HBA 4, HBD 0, PSA 48.06, QED 0.37
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCC[N+](C)(C)C)[C@H]1c1cccc([N+](=O)[O-])c1.[I-]
InChIKey: AYMAQWJAVZVYTJ-FYZYNONXSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of [3H](+)-PN200-110 binding to calcium channels of rat heart membranes.
Measurement: Ki = 999 nM (pChEMBL 6)
Descriptors: MW 418.47, ALogP 2.25, HBA 7, HBD 1, PSA 107.77, QED 0.31
Compound (SMILES): CCCN(CCC)[C@H]1Cc2cccc(O)c2C[C@H]1C
InChIKey: RGZPLWVASVRKAR-CJNGLKHVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity of [3H]-NPA to striatal Dopamine receptor D2
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 261.41, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): Cc1ccc(O)c(C(=O)NC[C@]2(C)C[C@H](O)CC(C)(C)C2)c1
InChIKey: KKAWWXZKEJBVTJ-FZKQIMNGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: inhibition of [3H]DADLE binding to delta-opioid receptor of mouse brain homogenates
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 305.42, ALogP 3.01, HBA 3, HBD 3, PSA 69.56, QED 0.8
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O/C(=C/F)[C@@H](O)[C@@H]1O
InChIKey: NAWIFPQLACUTSO-HIWXWJBESA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10760
Assay: Competitive inhibitory activity against rat liver S-Adenosyl-homocysteine hydrolase
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 267.22, ALogP -0.53, HBA 8, HBD 3, PSA 119.31, QED 0.63
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O/C(=C\F)[C@@H](O)[C@@H]1O
InChIKey: NAWIFPQLACUTSO-MXGDDHKLSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10760
Assay: Competitive inhibitory activity against rat liver S-Adenosyl-homocysteine hydrolase
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 267.22, ALogP -0.53, HBA 8, HBD 3, PSA 119.31, QED 0.63
Compound (SMILES): C[C@H](CSC(=O)C(C)(C)C)C(=O)N(CC(=O)O)C1CCCC1
InChIKey: XRKXJJYSKUIIEN-LLVKDONJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme activity at pH 8.5 in rabbit lung
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 329.46, ALogP 2.78, HBA 4, HBD 1, PSA 74.68, QED 0.81
Compound (SMILES): CCCN1CC[C@@H]2c3cccc(OC)c3CC[C@@H]21
InChIKey: VUKJBNUKLLGULS-HIFRSBDPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 245.37, ALogP 3.21, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): COC(=O)Nc1nc2ccc(Sc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1.Cl.O
InChIKey: ZMARFYKLBSRPHK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1 (MMP-1).
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 519.48, ALogP 6.69, HBA 5, HBD 4, PSA 108.14, QED 0.22
Compound (SMILES): COc1ccc2c(c1)N(CCN(C)C)CCO2
InChIKey: DVDMPYVRIBHKEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards rat 5-HT7 receptor expressed in HEK cells
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 236.31, ALogP 1.46, HBA 4, HBD 0, PSA 24.94, QED 0.79
Compound (SMILES): N.N.O=C(CBr)c1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: NXWMUFKDVZMKGA-QNQBMUNFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inactivation of thymidylate synthetase measured as Ki at 6.8 pH 30 degrees Celsius temp
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 429.12, ALogP -1.13, HBA 8, HBD 4, PSA 168.15, QED 0.25
Compound (SMILES): C[C@H]1C[C@H](N)[C@H](O)[C@@H](O)[C@H]1N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: KFAHUFMWLAVDGT-GWKHEUGJSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibitory activity against porcine maltase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 336.39, ALogP -4.39, HBA 9, HBD 9, PSA 179.66, QED 0.25
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIKey: UQSNMDDZJRJJQN-BRLHDQLVSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibitory activity against porcine maltase
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 351.35, ALogP -4.59, HBA 10, HBD 8, PSA 172.1, QED 0.23
Compound (SMILES): CO[C@H]1O[C@H](C)[C@@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIKey: KFHKERRGDZTZQJ-SHCNSHNESA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibitory activity against porcine maltase
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 335.35, ALogP -3.56, HBA 9, HBD 7, PSA 151.87, QED 0.26
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@@H](N[C@H]2C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIKey: RHTXSPWFNLOEIR-WMJPNYPXSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibitory activity against porcine maltase
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 369.37, ALogP -5.39, HBA 11, HBD 9, PSA 192.33, QED 0.22
Compound (SMILES): C[C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: WJJVGBUUWKHCQX-HDFVMYTFSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibitory activity against porcine maltase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 337.37, ALogP -4.35, HBA 9, HBD 9, PSA 173.87, QED 0.25
Compound (SMILES): CO[C@H]1O[C@H](C)[C@@H](N[C@H]2C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIKey: DDTZJHXLXKTKCV-XYEXGHKBSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibitory activity against porcine maltase
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 353.37, ALogP -4.36, HBA 10, HBD 8, PSA 172.1, QED 0.25
Compound (SMILES): O=C(NNc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1ccccc1
InChIKey: RNLVSBAEKQHTSD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mouse cerebral cortex using [125I]bolton Hunter CCK-8 as radioligand
Measurement: IC50 = 1244 nM (pChEMBL 5.909999847412109)
Descriptors: MW 371.4, ALogP 3.53, HBA 5, HBD 3, PSA 88.05, QED 0.48
Compound (SMILES): CC[C@H](CC1CNc2nc(N)nc(N)c2N1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: BPVKTBUBZOBDHE-QTWGFKIWSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR) derived from Lactobacillus casei ATCC 7469
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 471.52, ALogP 1.48, HBA 9, HBD 7, PSA 205.58, QED 0.26
Compound (SMILES): CC[C@@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FSIRXIHZBIXHKT-NHYWBVRUSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Compound was evaluated for binding affinity against Dihydrofolate reductase of L1210 cells
Measurement: Ki = 0.0124 nM (pChEMBL 10.90999984741211)
Descriptors: MW 467.49, ALogP 1.37, HBA 9, HBD 5, PSA 207.3, QED 0.29
Compound (SMILES): CC[C@@H](CC1=Nc2c(N)nc(N)nc2NC1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: UWJVCMUANRKMFF-NHYWBVRUSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR) derived from Lactobacillus casei ATCC 7469
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 469.5, ALogP 1.77, HBA 9, HBD 6, PSA 205.91, QED 0.3
Compound (SMILES): CC[C@H]1CNc2cc3oc(=O)cc(C(F)(F)F)c3cc2[C@@H]1CC
InChIKey: ABMNASWKARFNAA-VHSXEESVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro agonistic activity against human androgen receptor using cotransfection assay in CV-1 cells.
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 325.33, ALogP 4.76, HBA 3, HBD 1, PSA 42.24, QED 0.81
Compound (SMILES): COCc1c[nH]c(-c2ccc(OC[C@@H](O)CNCCc3ccc(OC)c(OC)c3)cc2)n1
InChIKey: VCZOJHDSELRWFA-FQEVSTJZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 441.53, ALogP 2.81, HBA 7, HBD 3, PSA 97.86, QED 0.35
Compound (SMILES): CCOCCNC[C@H](O)COc1ccc(-c2nc(-c3cccs3)c[nH]2)cc1
InChIKey: FNAKPXHJPVVSGR-INIZCTEOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 387.51, ALogP 3.17, HBA 6, HBD 3, PSA 79.4, QED 0.44
Compound (SMILES): COc1ccc(CCNC[C@H](O)COc2ccc(-c3nc(C(C)(C)C)c[nH]3)cc2)cc1OC
InChIKey: XOVWJSJPGSUEGT-FQEVSTJZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 453.58, ALogP 3.96, HBA 6, HBD 3, PSA 88.63, QED 0.38
Compound (SMILES): C[C@@H](c1ccccc1)[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: AQSAVWDCKRXSBP-QGTPRVQTSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vivo inhibitory potency against neutral endopeptidase by displacement of [3H]HACBOGly binding in mouse kidney
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 357.48, ALogP 3.15, HBA 3, HBD 3, PSA 66.4, QED 0.64
Compound (SMILES): C[C@H](NC(=O)[C@H](CS)[C@@H](C)c1ccccc1)C(=O)O
InChIKey: ABBSOQIXYPZCKO-JBLDHEPKSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vivo inhibitory potency against neutral endopeptidase by displacement of [3H]HACBOGly binding in mouse kidney
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 281.38, ALogP 1.93, HBA 3, HBD 3, PSA 66.4, QED 0.7
Compound (SMILES): C=CCN(CC=C)[C@@H](Cc1ccc(O)cc1)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O.C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: QGXZHOXKJKGIOV-QLZCVRJRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Tested for agonist activity against delta opioid receptor mouse vas deferens
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 1141.51
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: JVHHRGNQHDEURZ-RXYCCRQDSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human sst2 receptor expressed in CHO-K1 cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 822.96, ALogP 0.84, HBA 9, HBD 9, PSA 248.08, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC[C@@H](NC[C@@H](N)CS)[C@@H](C)CC)C(=O)N[C@@H](CCO)C(=O)O
InChIKey: LMTIEVNRUFAFPM-NYXISSTPSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibitory activity against bovine type-1 geranylgeranyl transferase.
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 420.62, ALogP 0.2, HBA 7, HBD 7, PSA 136.71, QED 0.18
Compound (SMILES): CCN(c1ccccc1)c1cc(NC)[n+](C)c(C)n1.[Cl-]
InChIKey: DUWKUHWHTPRMAP-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60741
Assay: Inhibition of human HCN1 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 257.36, ALogP 2.41, HBA 3, HBD 1, PSA 32.04, QED 0.85
Compound (SMILES): CC[C@@H]1/C=C(/C)[C@@H](O)[C@@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: NOQNPBXNHMZMTC-RNQQEKENSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 808.02, ALogP 3.44, HBA 13, HBD 4, PSA 198.59, QED 0.17
Compound (SMILES): CC(=O)O.CC(C)C[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WGDILOYEDSEMIJ-MIWMOQLASA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Compound was tested for its inhibitory activity against Rat plasma renin
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 945.22, ALogP 4.87, HBA 10, HBD 9, PSA 266.96, QED 0.05
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C2CCCCC2C[C@@H]1C(=O)O
InChIKey: AHYHTSYNOHNUSH-NFKPGXHRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 402.49, ALogP 2.29, HBA 4, HBD 3, PSA 106.94, QED 0.62
Compound (SMILES): COC(=O)CC1OC(c2cccc(OC)c2OC)c2cc(Cl)ccc2-n2cccc21
InChIKey: UJDQRDHJTMCYOV-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 427.88, ALogP 4.87, HBA 6, HBD 0, PSA 58.92, QED 0.54
Compound (SMILES): COc1cccc(C2OC(CC(=O)O)c3cccn3-c3ccc(Cl)cc32)c1OC
InChIKey: QWYMDKZWOZLJRT-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 413.86, ALogP 4.78, HBA 5, HBD 1, PSA 69.92, QED 0.65
Compound (SMILES): COc1cccc(C2OC(CC(=O)N3CCC(CC(=O)O)CC3)c3cccn3-c3ccc(Cl)cc32)c1OC
InChIKey: MSSQOQPKGAMUSY-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 539.03, ALogP 5.41, HBA 6, HBD 1, PSA 90.23, QED 0.43
Compound (SMILES): COc1cccc(C2OC(CC(=O)O)c3ccc(Cl)n3-c3ccc(Cl)cc32)c1OC
InChIKey: MLWVPFDQSBAUMK-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 448.3, ALogP 5.44, HBA 5, HBD 1, PSA 69.92, QED 0.56
Compound (SMILES): COc1cccc(C2OC(CC(=O)O)c3ccc(CN(C)C)n3-c3ccc(Cl)cc32)c1OC
InChIKey: UMQYJWLKHQZCFV-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 470.95, ALogP 4.84, HBA 6, HBD 1, PSA 73.16, QED 0.53
Compound (SMILES): COc1cccc(C2OC(CC(=O)O)c3ccc(CN4CCOCC4)n3-c3ccc(Cl)cc32)c1OC
InChIKey: JSNYVMAITWAGLU-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 512.99, ALogP 4.62, HBA 7, HBD 1, PSA 82.39, QED 0.49
Compound (SMILES): O=C(O)CC1OC(c2cccc3ccccc23)c2cc(Cl)ccc2-n2cccc21
InChIKey: IOMUUHMNPYQWQL-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 403.87, ALogP 5.92, HBA 3, HBD 1, PSA 51.46, QED 0.46
Compound (SMILES): O=C(O)CC1OC(c2cccc(Cl)c2Cl)c2cc(Cl)ccc2-n2cccc21
InChIKey: KZNFCNOMKJYOAD-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 422.7, ALogP 6.07, HBA 3, HBD 1, PSA 51.46, QED 0.56
Compound (SMILES): O=C(O)CC1OC(c2cccc3c2OCCO3)c2cc(Cl)ccc2-n2cccc21
InChIKey: NRHOEVJTGYGNPI-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 411.84, ALogP 4.54, HBA 5, HBD 1, PSA 69.92, QED 0.68
Compound (SMILES): COc1cccc([C@@H]2O[C@@H](CC(=O)N3CCC(CC(=O)O)CC3)c3cccn3-c3ccc(Cl)cc32)c1OC
InChIKey: MSSQOQPKGAMUSY-LSYYVWMOSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat hepatic cells
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 539.03, ALogP 5.41, HBA 6, HBD 1, PSA 90.23, QED 0.43