lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N(CC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC(=O)N2CCOCC2)cc1
InChIKey: ULLDWVAAPAZMKD-JHOUSYSJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 711.84, ALogP 2.7, HBA 10, HBD 2, PSA 171.86, QED 0.16
Compound (SMILES): COc1ccc(N(CC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC(=O)N(C)C)cc1
InChIKey: DBUGDVMWIQVXOS-IOWSJCHKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 669.8, ALogP 2.93, HBA 9, HBD 2, PSA 162.63, QED 0.16
Compound (SMILES): Cc1cccc(C)c1N(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)CC(=O)N1CCOCC1
InChIKey: FAAVCIKBLBZMQV-JHOUSYSJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 709.87, ALogP 3.31, HBA 9, HBD 2, PSA 162.63, QED 0.17
Compound (SMILES): Cc1cccc(C)c1N(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)CC(=O)N(C)C
InChIKey: SMNONNAPTJQQQL-IOWSJCHKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 667.83, ALogP 3.54, HBA 8, HBD 2, PSA 153.4, QED 0.17
Compound (SMILES): Cc1c(O)cccc1N(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1)CC(=O)N1CCOCC1
InChIKey: ZOFFJQXBYMKMRF-BZKUTMRRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 681.86, ALogP 2.38, HBA 9, HBD 4, PSA 165.74, QED 0.18
Compound (SMILES): Cc1c(O)cccc1N(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1)CC(=O)N(C)C
InChIKey: DISRPUCLWLLPHG-QCENPCRXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 639.82, ALogP 2.61, HBA 8, HBD 4, PSA 156.51, QED 0.19
Compound (SMILES): COc1ccc(N(CC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)CC(=O)N2CCOCC2)cc1
InChIKey: DLABABASPTXXNG-JHOUSYSJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 681.86, ALogP 2.38, HBA 9, HBD 3, PSA 154.74, QED 0.19
Compound (SMILES): COc1ccc(N(CC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)CC(=O)N(C)C)cc1
InChIKey: AKIPPMWFUAJURU-IOWSJCHKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 639.82, ALogP 2.61, HBA 8, HBD 3, PSA 145.51, QED 0.2
Compound (SMILES): Cc1cccc(C)c1N(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1)CC(=O)N1CCOCC1
InChIKey: KAVCFZVXCVIZPJ-JHOUSYSJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 679.88, ALogP 2.99, HBA 8, HBD 3, PSA 145.51, QED 0.21
Compound (SMILES): Cc1cccc(C)c1N(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1)CC(=O)N(C)C
InChIKey: NWNYWRDIJFONHW-IOWSJCHKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 637.85, ALogP 3.22, HBA 7, HBD 3, PSA 136.28, QED 0.22
Compound (SMILES): Cc1c(O)cccc1N(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1)CC(=O)N1CCOCC1
InChIKey: KLVDVXFCRUSSRN-AFPLUKJUSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 696.87, ALogP 2.29, HBA 9, HBD 4, PSA 159.95, QED 0.18
Compound (SMILES): Cc1c(O)cccc1N(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1)CC(=O)N(C)C
InChIKey: NCHDLLLVKFZYFJ-BHDXBOSCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 654.83, ALogP 2.52, HBA 8, HBD 4, PSA 150.72, QED 0.18
Compound (SMILES): COc1ccc(N(CC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(CO)cc2)CC(=O)N2CCOCC2)cc1
InChIKey: LJYVMUQCQHBCFS-SZAHLOSFSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 696.87, ALogP 2.29, HBA 9, HBD 3, PSA 148.95, QED 0.19
Compound (SMILES): COc1ccc(N(CC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(CO)cc2)CC(=O)N(C)C)cc1
InChIKey: CTBLZLLGYKVBBJ-AJQTZOPKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 654.83, ALogP 2.52, HBA 8, HBD 3, PSA 139.72, QED 0.2
Compound (SMILES): Cc1cccc(C)c1N(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1)CC(=O)N1CCOCC1
InChIKey: YOTVFNWGUZMWKO-SZAHLOSFSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 694.9, ALogP 2.9, HBA 8, HBD 3, PSA 139.72, QED 0.21
Compound (SMILES): Cc1cccc(C)c1N(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1)CC(=O)N(C)C
InChIKey: WUNUIBAWTCRSLZ-AJQTZOPKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 652.86, ALogP 3.13, HBA 7, HBD 3, PSA 130.49, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CN(CC(=O)N2CCOCC2)c2cccc(O)c2C)cc1
InChIKey: KPFOURKHTDGTGX-VBTAUBHQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 696.87, ALogP 2.81, HBA 9, HBD 3, PSA 148.95, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CN(CC(=O)N(C)C)c2cccc(O)c2C)cc1
InChIKey: JXVLREOFSKUYIO-NYDCQLBNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 654.83, ALogP 3.04, HBA 8, HBD 3, PSA 139.72, QED 0.21
Compound (SMILES): COc1ccc(N(CC(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)CC(=O)N2CCOCC2)cc1
InChIKey: RFMYXUUQHBKOTQ-HEVIKAOCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 696.87, ALogP 2.8, HBA 9, HBD 2, PSA 137.95, QED 0.22
Compound (SMILES): COc1ccc(N(CC(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)CC(=O)N(C)C)cc1
InChIKey: JVYKNXQMNSDWSC-ACHIHNKUSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 654.83, ALogP 3.03, HBA 8, HBD 2, PSA 128.72, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CN(CC(=O)N2CCOCC2)c2c(C)cccc2C)cc1
InChIKey: WRBPXWSNRUYQKM-HEVIKAOCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 8650 nM (pChEMBL 5.059999942779541)
Descriptors: MW 694.9, ALogP 3.41, HBA 8, HBD 2, PSA 128.72, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CN(CC(=O)N(C)C)c2c(C)cccc2C)cc1
InChIKey: AYCCAUBKDMHLBK-ACHIHNKUSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 652.86, ALogP 3.64, HBA 7, HBD 2, PSA 119.49, QED 0.24
Compound (SMILES): Cc1c(O)cccc1N(CC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)CC(=O)N1CCOCC1
InChIKey: GAJQPWAJGNOMTF-DITALETJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 711.84, ALogP 2.71, HBA 10, HBD 3, PSA 182.86, QED 0.15
Compound (SMILES): Cc1c(O)cccc1N(CC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)CC(=O)N(C)C
InChIKey: OLQHEKGKQOYODJ-IZEXYCQBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 669.8, ALogP 2.94, HBA 9, HBD 3, PSA 173.63, QED 0.15
Compound (SMILES): COc1ccc(N(CC(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN(CC(C)C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC(=O)N2CCOCC2)cc1
InChIKey: ULLDWVAAPAZMKD-LQJZCPKCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 19210 nM (pChEMBL 4.71999979019165)
Descriptors: MW 711.84, ALogP 2.7, HBA 10, HBD 2, PSA 171.86, QED 0.16
Compound (SMILES): COc1ccc(N(CC(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN(CC(C)C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC(=O)N(C)C)cc1
InChIKey: DBUGDVMWIQVXOS-CONSDPRKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 669.8, ALogP 2.93, HBA 9, HBD 2, PSA 162.63, QED 0.16
Compound (SMILES): Cc1cccc(C)c1N(CC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)CC(=O)N1CCOCC1
InChIKey: FAAVCIKBLBZMQV-LQJZCPKCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 709.87, ALogP 3.31, HBA 9, HBD 2, PSA 162.63, QED 0.17
Compound (SMILES): Cc1cccc(C)c1N(CC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)CC(=O)N(C)C
InChIKey: SMNONNAPTJQQQL-CONSDPRKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 667.83, ALogP 3.54, HBA 8, HBD 2, PSA 153.4, QED 0.17
Compound (SMILES): Cc1c(O)cccc1N(CC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1)CC(=O)N1CCOCC1
InChIKey: ZOFFJQXBYMKMRF-DITALETJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 16070 nM (pChEMBL 4.789999961853027)
Descriptors: MW 681.86, ALogP 2.38, HBA 9, HBD 4, PSA 165.74, QED 0.18
Compound (SMILES): Cc1c(O)cccc1N(CC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1)CC(=O)N(C)C
InChIKey: DISRPUCLWLLPHG-IZEXYCQBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 639.82, ALogP 2.61, HBA 8, HBD 4, PSA 156.51, QED 0.19
Compound (SMILES): COc1ccc(N(CC(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)CC(=O)N2CCOCC2)cc1
InChIKey: DLABABASPTXXNG-LQJZCPKCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 681.86, ALogP 2.38, HBA 9, HBD 3, PSA 154.74, QED 0.19
Compound (SMILES): COc1ccc(N(CC(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)CC(=O)N(C)C)cc1
InChIKey: AKIPPMWFUAJURU-CONSDPRKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 6960 nM (pChEMBL 5.159999847412109)
Descriptors: MW 639.82, ALogP 2.61, HBA 8, HBD 3, PSA 145.51, QED 0.2
Compound (SMILES): Cc1cccc(C)c1N(CC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1)CC(=O)N1CCOCC1
InChIKey: KAVCFZVXCVIZPJ-LQJZCPKCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 679.88, ALogP 2.99, HBA 8, HBD 3, PSA 145.51, QED 0.21
Compound (SMILES): Cc1cccc(C)c1N(CC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1)CC(=O)N(C)C
InChIKey: NWNYWRDIJFONHW-CONSDPRKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 637.85, ALogP 3.22, HBA 7, HBD 3, PSA 136.28, QED 0.22
Compound (SMILES): Cc1c(O)cccc1N(CC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1)CC(=O)N1CCOCC1
InChIKey: KLVDVXFCRUSSRN-VBTAUBHQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 696.87, ALogP 2.29, HBA 9, HBD 4, PSA 159.95, QED 0.18
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: BLCZSRLIIJIIAR-BBBAFJLNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 944.14, ALogP 2.79, HBA 11, HBD 6, PSA 255.87, QED 0.06
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)OCc1ccccc1
InChIKey: DHFSUYDYGPXVJG-XEAYYWSPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 845.01, ALogP 2.65, HBA 10, HBD 5, PSA 226.77, QED 0.09
Compound (SMILES): COC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: MMIMVMUCOGMDCK-OIJZNPKMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 782.94, ALogP 1.72, HBA 10, HBD 6, PSA 235.56, QED 0.09
Compound (SMILES): COC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)OCc1ccccc1
InChIKey: PORJMLHMPXSCQH-CPFNYCBMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 683.8, ALogP 1.58, HBA 9, HBD 5, PSA 206.46, QED 0.14
Compound (SMILES): COC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: WVNUIIZDQHPABQ-VMXMFDLUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.63, ALogP 2.08, HBA 7, HBD 4, PSA 143.06, QED 0.32
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: FWKUPMIUYQQJPN-UGNXYXNMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 711.86, ALogP 2.21, HBA 9, HBD 5, PSA 206.46, QED 0.13
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)OCc1ccccc1
InChIKey: YKKIZXPPMVJIEW-FWEHEUNISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 612.72, ALogP 2.07, HBA 8, HBD 4, PSA 177.36, QED 0.2
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: CSLZEVQWKVINIA-FHWLQOOXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.55, ALogP 2.58, HBA 6, HBD 3, PSA 113.96, QED 0.49
Compound (SMILES): COC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: VRAYKXKUZHNRTF-MGDCHWCSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 598.7, ALogP 1.68, HBA 8, HBD 4, PSA 177.36, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: VCBCFZQRTPPAPG-BEOMBHOOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 744.93, ALogP 4.72, HBA 8, HBD 4, PSA 163.37, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)O
InChIKey: HPNOZSLHTJSMGJ-OLTNKLSWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 654.81, ALogP 3.06, HBA 7, HBD 5, PSA 174.37, QED 0.18
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)OCc2ccccc2)c1
InChIKey: CVWWOSLNBBIHTI-IGJKNTHDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 876.11, ALogP 5.89, HBA 8, HBD 4, PSA 174.45, QED 0.06
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)OCc2ccccc2)n1
InChIKey: OBWRWCLDWCANLR-OGFZQHMMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 877.1, ALogP 5.28, HBA 9, HBD 4, PSA 187.34, QED 0.07
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)O)c1
InChIKey: GQYBQXCZIULDCX-WSIPFNFKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 785.98, ALogP 4.23, HBA 7, HBD 5, PSA 185.45, QED 0.1
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)O)n1
InChIKey: HLUGTBHLRKEFTP-GUKRFWIHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 786.97, ALogP 3.63, HBA 8, HBD 5, PSA 198.34, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)N2CCCC2=O)c1)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: UEKHMUPGNUHPIL-VQSAVZBASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 860.02, ALogP 4.39, HBA 9, HBD 4, PSA 191.52, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)N2CCCC2=O)c1)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)O
InChIKey: VWZVRNGTSBKQNR-SKVHGFQVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 769.9, ALogP 2.73, HBA 8, HBD 5, PSA 202.52, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: MMEFEYSHBGQAJK-MNXLBEPLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 831.03, ALogP 4.36, HBA 8, HBD 6, PSA 195.95, QED 0.06
Compound (SMILES): CN(C)CCNC(=S)[S-].[K+]
InChIKey: WOHXYKNUKBPNEQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 164.3, ALogP 0.35, HBA 2, HBD 2, PSA 15.27, QED 0.46
Compound (SMILES): OCCCNC(=S)[S-].[K+]
InChIKey: OHNGIAPVYNMVIR-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 151.26, ALogP 0.17, HBA 2, HBD 3, PSA 32.26, QED 0.31
Compound (SMILES): OCCCCNC(=S)[S-].[K+]
InChIKey: HESTZXDVEALOSU-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 165.28, ALogP 0.56, HBA 2, HBD 3, PSA 32.26, QED 0.32
Compound (SMILES): OCCCCCNC(=S)[S-].[Na+]
InChIKey: FWNKCAVHYKPMAT-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 179.31, ALogP 0.95, HBA 2, HBD 3, PSA 32.26, QED 0.33
Compound (SMILES): S=C([S-])NC1CN2CCC1CC2.[Na+]
InChIKey: VSXQYWCSZWJGHX-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 202.35, ALogP 0.88, HBA 2, HBD 2, PSA 15.27, QED 0.49
Compound (SMILES): S=C([S-])N[C@H]1CN2CCC1CC2.[Na+]
InChIKey: VSXQYWCSZWJGHX-FJXQXJEOSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 202.35, ALogP 0.88, HBA 2, HBD 2, PSA 15.27, QED 0.49
Compound (SMILES): S=C([S-])N[C@@H]1CN2CCC1CC2.[Na+]
InChIKey: VSXQYWCSZWJGHX-OGFXRTJISA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 202.35, ALogP 0.88, HBA 2, HBD 2, PSA 15.27, QED 0.49
Compound (SMILES): S=C([S-])N1CCCCC1.[K+]
InChIKey: CQLPLCKPQVVMQF-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 161.29, ALogP 1.69, HBA 1, HBD 1, PSA 3.24, QED 0.43
Compound (SMILES): OC1CCCN(C(=S)[S-])C1.[Na+]
InChIKey: FACMCALHWLEMDA-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 177.29, ALogP 0.66, HBA 2, HBD 2, PSA 23.47, QED 0.42
Compound (SMILES): O=C([O-])C1CCCCN1C(=S)[S-].[Na+].[Na+]
InChIKey: USWFDLWZLNJXJH-UHFFFAOYSA-L
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 205.3, ALogP 1.14, HBA 2, HBD 2, PSA 40.54, QED 0.5
Compound (SMILES): O=C([O-])C1CCCN(C(=S)[S-])C1.[Na+].[Na+]
InChIKey: AFCJNQYDHHGVEG-UHFFFAOYSA-L
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 205.3, ALogP 1, HBA 2, HBD 2, PSA 40.54, QED 0.49
Compound (SMILES): O=C([O-])[C@@H]1CCCN(C(=S)[S-])C1.[Na+].[Na+]
InChIKey: AFCJNQYDHHGVEG-ZJIMSODOSA-L
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 205.3, ALogP 1, HBA 2, HBD 2, PSA 40.54, QED 0.49
Compound (SMILES): O=C([O-])[C@H]1CCCN(C(=S)[S-])C1.[Na+].[Na+]
InChIKey: AFCJNQYDHHGVEG-XRIGFGBMSA-L
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 205.3, ALogP 1, HBA 2, HBD 2, PSA 40.54, QED 0.49
Compound (SMILES): O=C([O-])C1CCN(C(=S)[S-])CC1.[Na+].[Na+]
InChIKey: HMJRVDHPWUUHCJ-UHFFFAOYSA-L
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 205.3, ALogP 1, HBA 2, HBD 2, PSA 40.54, QED 0.49
Compound (SMILES): CC(=O)NC1CCCN(C(=S)[S-])C1.[K+]
InChIKey: LRLLWHZQLAULLJ-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 218.35, ALogP 0.8, HBA 2, HBD 2, PSA 32.34, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)NC1CCCN(C(=S)[S-])C1.[K+]
InChIKey: YWXHXEGCHGIHLZ-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 260.43, ALogP 1.83, HBA 2, HBD 2, PSA 32.34, QED 0.56
Compound (SMILES): CC1COCCN1C(=S)[S-].[Na+]
InChIKey: CLOHOXXHXFDPRQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 177.29, ALogP 0.92, HBA 2, HBD 1, PSA 12.47, QED 0.44
Compound (SMILES): O=C([O-])C1COCCN1C(=S)[S-].[Na+].[Na+]
InChIKey: FHIVLSFLTRJWOZ-UHFFFAOYSA-L
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 84.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 207.28, ALogP -0.01, HBA 3, HBD 2, PSA 49.77, QED 0.47
Compound (SMILES): O=C(CN1CCN(C(=S)[S-])CC1)NC1CCCCC1.[Na+]
InChIKey: USRTYIIXXDBYTK-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 301.48, ALogP 1.27, HBA 3, HBD 2, PSA 35.58, QED 0.61
Compound (SMILES): S=C([S-])NCCc1ccccc1.[Na+]
InChIKey: VQQRMGWZLHVFLZ-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 197.33, ALogP 2.03, HBA 1, HBD 2, PSA 12.03, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=S)[S-])cc1.[Na+]
InChIKey: VJRVSSWQHUKPIT-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 97.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 276.41, ALogP 0.68, HBA 3, HBD 3, PSA 72.19, QED 0.56
Compound (SMILES): O=C1COc2ccc(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)nc2N1
InChIKey: XTHQMKOHGLBSON-WNMGUVTHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 507.52, ALogP 1.72, HBA 9, HBD 3, PSA 127.6, QED 0.48
Compound (SMILES): O=C1COc2ccc(CNC34CCC(C[C@@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)nc2N1
InChIKey: XTHQMKOHGLBSON-NRUKRLKBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by MK499 binding assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 507.52, ALogP 1.72, HBA 9, HBD 3, PSA 127.6, QED 0.48
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CC5Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)nc2N1
InChIKey: OINHUVBCKUJZAG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by MK499 binding assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 491.52, ALogP 2.62, HBA 8, HBD 2, PSA 107.37, QED 0.57
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CC5(F)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)nc2N1
InChIKey: ZNBZHMKSLRUVPO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by MK499 binding assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 509.51, ALogP 2.7, HBA 8, HBD 2, PSA 107.37, QED 0.54
Compound (SMILES): CO[C@@]1(CC23CCC(NCc4ccc5c(n4)NC(=O)CO5)(CC2)CO3)Cn2c(=O)ccc3ncc(F)c1c32
InChIKey: RNLCVRMGBOBJPI-RCSZBHJWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by MK499 binding assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 521.55, ALogP 2.38, HBA 9, HBD 2, PSA 116.6, QED 0.51
Compound (SMILES): CO[C@]1(CC23CCC(NCc4ccc5c(n4)NC(=O)CO5)(CC2)CO3)Cn2c(=O)ccc3ncc(F)c1c32
InChIKey: RNLCVRMGBOBJPI-WZDPVOGJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by MK499 binding assay
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 521.55, ALogP 2.38, HBA 9, HBD 2, PSA 116.6, QED 0.51
Compound (SMILES): O=C1COc2ccc(CNC34CCC(C[C@]5(O)CN6C(=O)CCc7ncc(F)c5c76)(CC3)OC4)nc2N1
InChIKey: JFWULRRVBGKCLT-WNMGUVTHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by MK499 binding assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 509.54, ALogP 1.69, HBA 8, HBD 3, PSA 125.91, QED 0.56
Compound (SMILES): O=C1COc2ccc(CNC34CCC(C[C@@]5(O)CN6C(=O)CCc7ncc(F)c5c76)(CC3)OC4)nc2N1
InChIKey: JFWULRRVBGKCLT-NRUKRLKBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by MK499 binding assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 509.54, ALogP 1.69, HBA 8, HBD 3, PSA 125.91, QED 0.56
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)NCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)n1
InChIKey: MBSQQFINRIFQBO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of biotinylated and activated BTK (unknown origin) using FITC-labeled Srctide peptide substrate and ATP
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 942.07, ALogP 9.05, HBA 11, HBD 7, PSA 216.92, QED 0.03
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)NCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)n1
InChIKey: JPJLPHFCQVSFAD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of biotinylated and activated BTK (unknown origin) using FITC-labeled Srctide peptide substrate and ATP
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 956.09, ALogP 9.44, HBA 11, HBD 7, PSA 216.92, QED 0.03
Compound (SMILES): CCCCCCNC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: ALULAPDKQUXDRO-NDEPHWFRSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of hepsin (unknown origin) using Boc-QAR-AMC as substrate after 30 mins prior to substrate addition by fluorescence assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 592.77, ALogP 3.45, HBA 5, HBD 4, PSA 148.69, QED 0.14
Compound (SMILES): COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3ccc(Cl)cc3)sc2c1
InChIKey: NMXIUSGRLXTBPG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant ASK1 catalytic subunit (unknown origin) using MBP substrate and gamma-labeled 32P ATP incubated for 20 mins by liquid scintillation counting method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 466.9, ALogP 5.33, HBA 7, HBD 1, PSA 92.87, QED 0.4
Compound (SMILES): Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3ccc(Br)cc3)sc2c1
InChIKey: BZUFZNADJZYULW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant ASK1 catalytic subunit (unknown origin) using MBP substrate and gamma-labeled 32P ATP incubated for 20 mins by liquid scintillation counting method
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 495.35, ALogP 5.74, HBA 6, HBD 1, PSA 83.64, QED 0.37
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)C1c1ccc(Br)cc1)c1ccco1
InChIKey: IPXUSQQGBGNBNZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant ASK1 catalytic subunit (unknown origin) using MBP substrate and gamma-labeled 32P ATP incubated for 20 mins by liquid scintillation counting method
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 499.32, ALogP 5.57, HBA 6, HBD 1, PSA 83.64, QED 0.37
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)C1c1cccc(Cl)c1)c1ccco1
InChIKey: QDJLMTYHBATSHD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant ASK1 catalytic subunit (unknown origin) using MBP substrate and gamma-labeled 32P ATP incubated for 20 mins by liquid scintillation counting method
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 454.87, ALogP 5.46, HBA 6, HBD 1, PSA 83.64, QED 0.41
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)C1c1cccc(Br)c1)c1ccco1
InChIKey: XXXHOULYSRSLEN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant ASK1 catalytic subunit (unknown origin) using MBP substrate and gamma-labeled 32P ATP incubated for 20 mins by liquid scintillation counting method
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 499.32, ALogP 5.57, HBA 6, HBD 1, PSA 83.64, QED 0.37
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: DODOMVFYZBDRPB-KFCPHXPSSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 653.2, ALogP 4.55, HBA 7, HBD 2, PSA 121.18, QED 0.27
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2C1=O
InChIKey: DODOMVFYZBDRPB-WPHQEQLXSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 653.2, ALogP 4.55, HBA 7, HBD 2, PSA 121.18, QED 0.27
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: DODOMVFYZBDRPB-XASJVRKQSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 653.2, ALogP 4.55, HBA 7, HBD 2, PSA 121.18, QED 0.27
Compound (SMILES): C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: DODOMVFYZBDRPB-GUARRIROSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 653.2, ALogP 4.55, HBA 7, HBD 2, PSA 121.18, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Cc4cn(C)c5ccccc45)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1
InChIKey: TWWONBNKBFMJPN-PQDHALMWSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 648.78, ALogP 3.91, HBA 8, HBD 2, PSA 130.41, QED 0.27
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1
InChIKey: MBNYKVGBGKAAES-PKIAKLFDSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 618.76, ALogP 3.9, HBA 7, HBD 2, PSA 121.18, QED 0.29
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1
InChIKey: JPZMYZYMPPFYAW-CJYOKPGZSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 624.79, ALogP 3.96, HBA 8, HBD 2, PSA 121.18, QED 0.29
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1
InChIKey: RJGLVIVTRZATAW-CJYOKPGZSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 622.75, ALogP 2.63, HBA 9, HBD 2, PSA 139, QED 0.29