lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)N[C@@H](CCC(=O)O)C(=O)O)=C[C@@H]1NC(=N)N
InChIKey: MNHNMUMIBXRENT-KSHWUYIXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Sydney/5/1997(H3N2)) neuraminidase infected in chick embryo using MUNANA as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 461.43, ALogP -4.23, HBA 9, HBD 10, PSA 264.62, QED 0.1
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)N[C@@H](CC(C)C)C(=O)O)=C[C@@H]1NC(=N)N
InChIKey: HOIUHLLMURRBFN-PAUVFPHUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Sydney/5/1997(H3N2)) neuraminidase infected in chick embryo using MUNANA as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 445.47, ALogP -3.04, HBA 8, HBD 9, PSA 227.32, QED 0.12
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)N[C@H](C(=O)O)C(C)C)=C[C@@H]1NC(=N)N
InChIKey: SPNIYOCOZAXNQQ-XMLKLZHTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Sydney/5/1997(H3N2)) neuraminidase infected in chick embryo using MUNANA as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 431.45, ALogP -3.44, HBA 8, HBD 9, PSA 227.32, QED 0.13
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)N[C@@H](C)C(=O)O)=C[C@@H]1NC(=N)N
InChIKey: JOEFOICMZVPIMX-VGMNNNIBSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Sydney/5/1997(H3N2)) neuraminidase infected in chick embryo using MUNANA as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 403.39, ALogP -4.07, HBA 8, HBD 9, PSA 227.32, QED 0.14
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)NCCC(=O)O)=C[C@@H]1NC(=N)N
InChIKey: MPVYHCYTLXNCOU-RFCPQYNYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Sydney/5/1997(H3N2)) neuraminidase infected in chick embryo using MUNANA as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 403.39, ALogP -4.07, HBA 8, HBD 9, PSA 227.32, QED 0.13
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)NCc2cccc(F)c2)=C[C@@H]1NC(=N)N
InChIKey: YVIROCRVUFKXRB-IHWGESPNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Sydney/5/1997(H3N2)) neuraminidase infected in chick embryo using MUNANA as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 439.44, ALogP -2.2, HBA 7, HBD 8, PSA 190.02, QED 0.17
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)NCc2ccccc2F)=C[C@@H]1NC(=N)N
InChIKey: ZADFBWHJDDTNAO-IHWGESPNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Sydney/5/1997(H3N2)) neuraminidase infected in chick embryo using MUNANA as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 439.44, ALogP -2.2, HBA 7, HBD 8, PSA 190.02, QED 0.17
Compound (SMILES): CN(CCC[C@]1(O)[C@H]2CCN(CC(F)(F)F)[C@@H]1Cc1ccc(O)c(O)c12)C(=O)/C=C/c1ccoc1.Cl
InChIKey: BDERJZADYUBBIL-MLKCUUANSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain membranes without cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 494.51, ALogP 3.65, HBA 6, HBD 3, PSA 97.38, QED 0.4
Compound (SMILES): CN(CCC[C@]1(O)[C@H]2CCN(CC(F)F)[C@@H]1Cc1ccc(O)c(O)c12)C(=O)/C=C/c1ccoc1.Cl
InChIKey: WORUZMJUYDRGQU-AHIBZVSXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain membranes without cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 476.52, ALogP 3.35, HBA 6, HBD 3, PSA 97.38, QED 0.4
Compound (SMILES): CN(CCC[C@]1(O)[C@H]2CCN(CCF)[C@@H]1Cc1ccc(O)c(O)c12)C(=O)/C=C/c1ccoc1.Cl
InChIKey: ZAUJAXGERZUGPI-ANGYDEQASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain membranes without cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 458.53, ALogP 3.06, HBA 6, HBD 3, PSA 97.38, QED 0.42
Compound (SMILES): CC(C)CN1CC[C@H]2c3c(ccc(O)c3O)C[C@@H]1[C@]2(O)CCCN(C)C(=O)/C=C/c1ccoc1.Cl
InChIKey: DGLMDKGCPUGHSM-MZQOZTLGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain membranes without cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 513.8 nM (pChEMBL 6.289999961853027)
Descriptors: MW 468.59, ALogP 3.74, HBA 6, HBD 3, PSA 97.38, QED 0.4
Compound (SMILES): CCCN1CC[C@H]2c3c(ccc(O)c3O)C[C@@H]1[C@]2(O)CCCN(C)C(=O)/C=C/c1ccoc1.Cl
InChIKey: VHPUVSPGEQGGQU-MTJRBIDCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain membranes without cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 176.2 nM (pChEMBL 6.75)
Descriptors: MW 454.57, ALogP 3.5, HBA 6, HBD 3, PSA 97.38, QED 0.42
Compound (SMILES): CCN1CC[C@H]2c3c(ccc(O)c3O)C[C@@H]1[C@]2(O)CCCN(C)C(=O)/C=C/c1ccoc1.Cl
InChIKey: LYNXFYAVPBNVGO-GKPOQEAPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain membranes without cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 511.6 nM (pChEMBL 6.289999961853027)
Descriptors: MW 440.54, ALogP 3.11, HBA 6, HBD 3, PSA 97.38, QED 0.45
Compound (SMILES): CN(CCC[C@]1(O)[C@H]2CCN(C)[C@@H]1Cc1ccc(O)c(O)c12)C(=O)/C=C/c1ccoc1.Cl
InChIKey: VEAGOAUEYICPOK-YTSCPZRUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain membranes without cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 35.67 nM (pChEMBL 7.449999809265137)
Descriptors: MW 426.51, ALogP 2.72, HBA 6, HBD 3, PSA 97.38, QED 0.49
Compound (SMILES): Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: UJGTUKMAJVCBIS-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) ATPase activity by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 520.68, ALogP 5.65, HBA 8, HBD 0, PSA 86.97, QED 0.3
Compound (SMILES): N#CCc1ccccc1C#Cc1ccc(CCC(=O)O)cc1
InChIKey: AMKACOPNIVQTHQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 assessed as calcium mobilization measured for 50 intervals of 0.4 secs by microplate reader analysis
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 289.33, ALogP 3.17, HBA 2, HBD 1, PSA 61.09, QED 0.88
Compound (SMILES): CN(c1ncccc1CNc1c(Br)cnc2[nH]c(-c3ccc(F)cc3)nc12)S(C)(=O)=O
InChIKey: PBCVYFSFCFGZOT-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK in human HT-29 cells assessed as phosphorylation at tyrosine 397 after 45 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.37, ALogP 3.93, HBA 6, HBD 2, PSA 103.87, QED 0.41
Compound (SMILES): CNC(=O)c1ccccc1Nc1c(C(F)(F)F)cnc2[nH]c(-c3cccnc3)cc12
InChIKey: NGVBWWVRVRKHQO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK in human HT-29 cells assessed as phosphorylation at tyrosine 397 after 45 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.39, ALogP 4.75, HBA 4, HBD 3, PSA 82.7, QED 0.45
Compound (SMILES): CNC(=O)c1ccccc1Nc1c(C#N)cnc2[nH]c(-c3ccc(F)cc3)cc12
InChIKey: KTPJZSHOXLWCOW-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using biotinylated His-TEV-hsFAK(31-686)(K454R) substrate after 2 hrs by scintillation counting analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 385.4, ALogP 4.34, HBA 4, HBD 3, PSA 93.6, QED 0.49
Compound (SMILES): CNC(=O)c1ccccc1Nc1c(C(F)(F)F)cnc2[nH]c(-c3ccc(N4CCOCC4)cc3)cc12
InChIKey: VHPUVIGQSMCXKT-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 495.51, ALogP 5.19, HBA 5, HBD 3, PSA 82.28, QED 0.36
Compound (SMILES): CNC(=O)c1ccccc1Nc1c(C(F)(F)F)cnc2[nH]c(-c3ccc(N4CCOCC4)nc3)cc12
InChIKey: BXEMLQBVDNZSNE-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 496.49, ALogP 4.58, HBA 6, HBD 3, PSA 95.17, QED 0.37
Compound (SMILES): CNC(=O)c1ccccc1Nc1c(Br)cnc2[nH]c(-c3ccc(F)cc3)nc12
InChIKey: YGBBFQIVPKSHOI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK in human HT-29 cells assessed as phosphorylation at tyrosine 397 after 45 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.28, ALogP 4.63, HBA 4, HBD 3, PSA 82.7, QED 0.43
Compound (SMILES): CN(c1ncccc1CNc1c(C(F)(F)F)cnc2[nH]c(-c3ccc(F)cc3)nc12)S(C)(=O)=O
InChIKey: QFOLECLBPGWVBV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK in human HT-29 cells assessed as phosphorylation at tyrosine 397 after 45 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.47, ALogP 4.19, HBA 6, HBD 2, PSA 103.87, QED 0.39
Compound (SMILES): CN(c1ncccc1CNc1c(C(F)(F)F)cnc2[nH]c(-c3ccc(Br)cc3)nc12)S(C)(=O)=O
InChIKey: YCZICLSJHTYPPW-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK in human HT-29 cells assessed as phosphorylation at tyrosine 397 after 45 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.38, ALogP 4.81, HBA 6, HBD 2, PSA 103.87, QED 0.35
Compound (SMILES): Cc1cnc2[nH]ccc2c1NCc1cccnc1N(C)S(C)(=O)=O
InChIKey: WVRLCJBOALKTND-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK in human HT-29 cells assessed as phosphorylation at tyrosine 397 after 45 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.43, ALogP 2.27, HBA 5, HBD 2, PSA 90.98, QED 0.74
Compound (SMILES): CN(c1ncccc1CNc1ccnc2[nH]c(-c3ccc(F)cc3)cc12)S(C)(=O)=O
InChIKey: SDORXEMEWLGYRX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK in human HT-29 cells assessed as phosphorylation at tyrosine 397 after 45 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.49, ALogP 3.77, HBA 5, HBD 2, PSA 90.98, QED 0.49
Compound (SMILES): Cc1cnc2[nH]c(-c3ccc(F)cc3)cc2c1NCc1cccnc1N(C)S(C)(=O)=O
InChIKey: VVGHLWIQDHRRGH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK in human HT-29 cells assessed as phosphorylation at tyrosine 397 after 45 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.52, ALogP 4.08, HBA 5, HBD 2, PSA 90.98, QED 0.47
Compound (SMILES): CN(c1ncccc1CNc1c(C#N)cnc2[nH]ccc12)S(C)(=O)=O
InChIKey: FVYZBIDFHQMXCK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK in human HT-29 cells assessed as phosphorylation at tyrosine 397 after 45 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.41, ALogP 1.84, HBA 6, HBD 2, PSA 114.77, QED 0.72
Compound (SMILES): CN(c1ncccc1CNc1c(C#N)cnc2[nH]c(-c3ccccc3)cc12)S(C)(=O)=O
InChIKey: IFWXGGDEGREJOB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 432.51, ALogP 3.5, HBA 6, HBD 2, PSA 114.77, QED 0.48
Compound (SMILES): CN(c1ncccc1CNc1c(C#N)cnc2[nH]c(-c3ccc(F)cc3)cc12)S(C)(=O)=O
InChIKey: HTRDLTQRNPEVJH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using biotinylated His-TEV-hsFAK(31-686)(K454R) substrate after 2 hrs by scintillation counting analysis
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 450.5, ALogP 3.64, HBA 6, HBD 2, PSA 114.77, QED 0.46
Compound (SMILES): Cc1cc(-c2cc3c(NCc4cccnc4N(C)S(C)(=O)=O)c(C#N)cnc3[nH]2)ccn1
InChIKey: UPABBOVWARPMGK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 447.52, ALogP 3.21, HBA 7, HBD 2, PSA 127.66, QED 0.46
Compound (SMILES): CN(c1ncccc1CNc1c(C(F)(F)F)cnc2[nH]c(-c3ccc(F)cc3)cc12)S(C)(=O)=O
InChIKey: UCQJUBOMLHYQTJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 493.49, ALogP 4.79, HBA 5, HBD 2, PSA 90.98, QED 0.38
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)NCc2ccc(C)cc2)=C[C@@H]1NC(=N)N
InChIKey: ASXATILCGXATDK-QBBQCFRVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Sydney/5/1997(H3N2)) neuraminidase infected in chick embryo using MUNANA as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 435.48, ALogP -2.04, HBA 7, HBD 8, PSA 190.02, QED 0.17
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)N[C@H](C(=O)O)c2ccccc2)=C[C@@H]1O
InChIKey: UIIZOHQDSCIIKV-BBKQSLKASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Sydney/5/1997(H3N2)) neuraminidase infected in chick embryo using MUNANA as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 60030 nM (pChEMBL 4.21999979019165)
Descriptors: MW 424.41, ALogP -2.21, HBA 8, HBD 7, PSA 185.65, QED 0.24
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)N2CCOCC2)=C[C@@H]1O
InChIKey: VHLZWAVMCPIFHF-NRFQWKTPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Sydney/5/1997(H3N2)) neuraminidase infected in chick embryo using MUNANA as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 52950 nM (pChEMBL 4.28000020980835)
Descriptors: MW 360.36, ALogP -3.29, HBA 8, HBD 5, PSA 148.79, QED 0.34
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)N[C@H](C(=O)O)C(C)C)=C[C@@H]1N
InChIKey: NRKXVOMHYWSWAC-XMLKLZHTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Sydney/5/1997(H3N2)) neuraminidase infected in chick embryo using MUNANA as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 389.41, ALogP -2.96, HBA 8, HBD 7, PSA 191.44, QED 0.23
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)NCC(=O)O)=C[C@@H]1N
InChIKey: SIAGTEFSPAFTMK-MXMUJRTHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Sydney/5/1997(H3N2)) neuraminidase infected in chick embryo using MUNANA as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 16740 nM (pChEMBL 4.78000020980835)
Descriptors: MW 347.32, ALogP -3.98, HBA 8, HBD 7, PSA 191.44, QED 0.24
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: SQIBVAVXYSKQBW-FZFRBNDOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.53, ALogP 3.33, HBA 5, HBD 1, PSA 63.69, QED 0.74
Compound (SMILES): CO[C@H]1COCC[C@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: SQIBVAVXYSKQBW-CSSXWCHRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 467.53, ALogP 3.33, HBA 5, HBD 1, PSA 63.69, QED 0.74
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: SQIBVAVXYSKQBW-YEKMGZOJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 467.53, ALogP 3.33, HBA 5, HBD 1, PSA 63.69, QED 0.74
Compound (SMILES): N#Cc1c(N)nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2c1-c1ccccc1I
InChIKey: BYOCRHHRURIQKE-UHFFFAOYSA-N
Target: Putative glycogen synthase kinase (SINGLE PROTEIN), Leishmania major
UniProt: Q4QE15
Assay: Inhibition of Leishmania major GSK-3
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 530.78, ALogP 5.49, HBA 6, HBD 2, PSA 105.79, QED 0.27
Compound (SMILES): N#Cc1c(N)nc2sc(C(=O)c3cccc(Cl)c3)c(N)c2c1-c1ccccc1I
InChIKey: ZVOBNYHMHINOQM-UHFFFAOYSA-N
Target: Putative glycogen synthase kinase (SINGLE PROTEIN), Leishmania major
UniProt: Q4QE15
Assay: Inhibition of Leishmania major GSK-3
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 530.78, ALogP 5.49, HBA 6, HBD 2, PSA 105.79, QED 0.27
Compound (SMILES): N#Cc1c(N)nc2sc(C(=O)c3cccc(Cl)c3)c(N)c2c1-c1ccccc1Br
InChIKey: JQGHYQLEGOHXLL-UHFFFAOYSA-N
Target: Putative glycogen synthase kinase (SINGLE PROTEIN), Leishmania major
UniProt: Q4QE15
Assay: Inhibition of Leishmania major GSK-3
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.78, ALogP 5.65, HBA 6, HBD 2, PSA 105.79, QED 0.37
Compound (SMILES): N#Cc1c(N)nc2sc(C(=O)c3cccc(Cl)c3)c(N)c2c1-c1ccccc1Cl
InChIKey: BXLXOBIMRFZEAE-UHFFFAOYSA-N
Target: Putative glycogen synthase kinase (SINGLE PROTEIN), Leishmania major
UniProt: Q4QE15
Assay: Inhibition of Leishmania major GSK-3
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.33, ALogP 5.54, HBA 6, HBD 2, PSA 105.79, QED 0.41
Compound (SMILES): N#Cc1cccc(C(=O)c2sc3nc(N)c(C#N)c(-c4ccccc4Cl)c3c2N)c1
InChIKey: UPNKCMLDXIQRRO-UHFFFAOYSA-N
Target: Putative glycogen synthase kinase (SINGLE PROTEIN), Leishmania major
UniProt: Q4QE15
Assay: Inhibition of Leishmania major GSK-3
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.89, ALogP 4.76, HBA 7, HBD 2, PSA 129.58, QED 0.45
Compound (SMILES): COc1ccccc1-c1c(C#N)c(N)nc2sc(C(=O)c3ccccc3)c(N)c12
InChIKey: VZKSJRYVKJUBMK-UHFFFAOYSA-N
Target: Putative glycogen synthase kinase (SINGLE PROTEIN), Leishmania major
UniProt: Q4QE15
Assay: Inhibition of Leishmania major GSK-3
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.46, ALogP 4.24, HBA 7, HBD 2, PSA 115.02, QED 0.5
Compound (SMILES): O=C(NC1CCCCC1)Oc1ccc(O)c(-c2ccccc2)c1
InChIKey: KRJOFKFEYDSZAV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]anandamide hydrolysis in rat brain homogenate assessed as [3H]ethanolamine production incubated for 90 mins prior to substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 311.38, ALogP 4.48, HBA 3, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): CCCCCCNC(=O)Oc1cccc(C2=NCCO2)c1
InChIKey: DOAANJRARCETMX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH-mediated [3H]anandamide hydrolysis in rat brain homogenate assessed as [3H]ethanolamine production incubated for 90 mins prior to substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 290.36, ALogP 3.13, HBA 4, HBD 1, PSA 59.92, QED 0.78
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)sc3ccccc23)cc(C)c1Cl
InChIKey: GFWMYYSJLSUPMD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Bak Peptide Binding Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) that was purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 14 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Δ35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer. Compounds are diluted in DMSO in a 10-point, 3-fold serial dilution scheme. 2.5 uL compound is added to 47.5 uL of assay buffer containing FITC-Bak and protein, for a final DMSO concentration of 5% and a top concentration of 20 uM. A FITC-Bak peptide alone (100% inhibition) and peptide plus protein (0% inhibition) control is included on each assay plate. The plate was mixed and incubated for 90 minutes at room temperature. Anisotropy is measured at excitation wavelength 480 nm and emission wavelength 535 nm using an EnVision Multi-label plate reader (PerkinElmer, Wellesley, Mass., USA). Fluorescence anisotropy is plotted against compound concentration to generate an IC50 (inhibitor concentration at which 50% of bound peptide is displaced) by fitting the data to a 4-parameter logistic model using XLFit software (Guildford, Surrey, UK). IC50 is converted to a binding dissociation constant (Ki value) according to the formula of Wang Z. FEBS Lett (1996) 3, 245:K i =[I] 50/([L] 50 /K d +[P] 0 /K d+1)where [I]50 is the concentration of the free inhibitor at 50% inhibition, [L]50 is the concentration of the free labeled ligand at 50% inhibition, [P]0 is the concentration of the free protein at 0% inhibition, Kd represents the dissociation constant of the FITC peptide probe.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 374.89, ALogP 5.88, HBA 3, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)sc3cc(Cl)ccc23)cc(C)c1Cl
InChIKey: LDHKTVULLKPADL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Bak Peptide Binding Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) that was purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 14 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Δ35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer. Compounds are diluted in DMSO in a 10-point, 3-fold serial dilution scheme. 2.5 uL compound is added to 47.5 uL of assay buffer containing FITC-Bak and protein, for a final DMSO concentration of 5% and a top concentration of 20 uM. A FITC-Bak peptide alone (100% inhibition) and peptide plus protein (0% inhibition) control is included on each assay plate. The plate was mixed and incubated for 90 minutes at room temperature. Anisotropy is measured at excitation wavelength 480 nm and emission wavelength 535 nm using an EnVision Multi-label plate reader (PerkinElmer, Wellesley, Mass., USA). Fluorescence anisotropy is plotted against compound concentration to generate an IC50 (inhibitor concentration at which 50% of bound peptide is displaced) by fitting the data to a 4-parameter logistic model using XLFit software (Guildford, Surrey, UK). IC50 is converted to a binding dissociation constant (Ki value) according to the formula of Wang Z. FEBS Lett (1996) 3, 245:K i =[I] 50/([L] 50 /K d +[P] 0 /K d+1)where [I]50 is the concentration of the free inhibitor at 50% inhibition, [L]50 is the concentration of the free labeled ligand at 50% inhibition, [P]0 is the concentration of the free protein at 0% inhibition, Kd represents the dissociation constant of the FITC peptide probe.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.33, ALogP 6.53, HBA 3, HBD 1, PSA 46.53, QED 0.47
Compound (SMILES): O=C(O)c1sc2cc(Cl)ccc2c1CCCOc1cccc2ccccc12
InChIKey: COLLXPQODXVGIQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Bak Peptide Binding Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) that was purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 14 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Δ35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer. Compounds are diluted in DMSO in a 10-point, 3-fold serial dilution scheme. 2.5 uL compound is added to 47.5 uL of assay buffer containing FITC-Bak and protein, for a final DMSO concentration of 5% and a top concentration of 20 uM. A FITC-Bak peptide alone (100% inhibition) and peptide plus protein (0% inhibition) control is included on each assay plate. The plate was mixed and incubated for 90 minutes at room temperature. Anisotropy is measured at excitation wavelength 480 nm and emission wavelength 535 nm using an EnVision Multi-label plate reader (PerkinElmer, Wellesley, Mass., USA). Fluorescence anisotropy is plotted against compound concentration to generate an IC50 (inhibitor concentration at which 50% of bound peptide is displaced) by fitting the data to a 4-parameter logistic model using XLFit software (Guildford, Surrey, UK). IC50 is converted to a binding dissociation constant (Ki value) according to the formula of Wang Z. FEBS Lett (1996) 3, 245:K i =[I] 50/([L] 50 /K d +[P] 0 /K d+1)where [I]50 is the concentration of the free inhibitor at 50% inhibition, [L]50 is the concentration of the free labeled ligand at 50% inhibition, [P]0 is the concentration of the free protein at 0% inhibition, Kd represents the dissociation constant of the FITC peptide probe.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 396.89, ALogP 6.42, HBA 3, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)[nH]c3ccccc23)cc(C)c1Cl
InChIKey: FQKXEZIKGBCCDX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 357.84, ALogP 5.15, HBA 2, HBD 2, PSA 62.32, QED 0.6
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1CCCOc1cccc2ccccc12
InChIKey: IQTBMDSOBZUIII-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of fluorescent labeled NOXA peptide from recombinant human MCL1 by fluorescence polarization assay in presence of 1% human serum
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 345.4, ALogP 5.03, HBA 2, HBD 2, PSA 62.32, QED 0.48
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)[nH]c3cc(Cl)ccc23)cc(C)c1Cl
InChIKey: MCMWRWKXPXXZAS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of His6-tagged MCL1 (unknown origin) incubated for 0.5 hrs in presence of 1% FBS by TR-FRET assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 392.28, ALogP 5.8, HBA 2, HBD 2, PSA 62.32, QED 0.52
Compound (SMILES): N#CC(C#N)=c1c(=O)c2cccc3cccc1c32
InChIKey: WYZUQHDRPNJOCG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to his-tagged Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 52480.75 nM (pChEMBL 4.28000020980835)
Descriptors: MW 230.23, ALogP 1.71, HBA 3, HBD 0, PSA 64.65, QED 0.59
Compound (SMILES): CC(C)c1ccc(Sc2cnc(O)c(C#N)c2)cc1
InChIKey: GWTWLBDUTCWFSW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of biotin-Bim peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by ELISA
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 270.36, ALogP 3.93, HBA 4, HBD 1, PSA 56.91, QED 0.92
Compound (SMILES): Cc1cccc2c(-c3ccccc3)c(C(=O)O)[nH]c12
InChIKey: OSOLISRTJWBBIW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 136000 nM (pChEMBL 3.869999885559082)
Descriptors: MW 251.28, ALogP 3.84, HBA 1, HBD 2, PSA 53.09, QED 0.73
Compound (SMILES): Cc1cc(OCCC(=O)O)cc(C)c1Cl
InChIKey: OEIJOSOCXFPJQX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to N-terminal His-tagged human recombinant Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 228.67, ALogP 2.81, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): O=C(O)c1sc2ccccc2c1CCCOc1cccc2ccccc12
InChIKey: WEKMYYBVUYSISQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Bak Peptide Binding Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) that was purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 14 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Δ35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer. Compounds are diluted in DMSO in a 10-point, 3-fold serial dilution scheme. 2.5 uL compound is added to 47.5 uL of assay buffer containing FITC-Bak and protein, for a final DMSO concentration of 5% and a top concentration of 20 uM. A FITC-Bak peptide alone (100% inhibition) and peptide plus protein (0% inhibition) control is included on each assay plate. The plate was mixed and incubated for 90 minutes at room temperature. Anisotropy is measured at excitation wavelength 480 nm and emission wavelength 535 nm using an EnVision Multi-label plate reader (PerkinElmer, Wellesley, Mass., USA). Fluorescence anisotropy is plotted against compound concentration to generate an IC50 (inhibitor concentration at which 50% of bound peptide is displaced) by fitting the data to a 4-parameter logistic model using XLFit software (Guildford, Surrey, UK). IC50 is converted to a binding dissociation constant (Ki value) according to the formula of Wang Z. FEBS Lett (1996) 3, 245:K i =[I] 50/([L] 50 /K d +[P] 0 /K d+1)where [I]50 is the concentration of the free inhibitor at 50% inhibition, [L]50 is the concentration of the free labeled ligand at 50% inhibition, [P]0 is the concentration of the free protein at 0% inhibition, Kd represents the dissociation constant of the FITC peptide probe.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 362.45, ALogP 5.76, HBA 3, HBD 1, PSA 46.53, QED 0.44
Compound (SMILES): O=C(O)c1oc2ccccc2c1CCCOc1cccc2ccccc12
InChIKey: XCFJIAWXXGRBEJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Bak Peptide Binding Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) that was purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 14 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Δ35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer. Compounds are diluted in DMSO in a 10-point, 3-fold serial dilution scheme. 2.5 uL compound is added to 47.5 uL of assay buffer containing FITC-Bak and protein, for a final DMSO concentration of 5% and a top concentration of 20 uM. A FITC-Bak peptide alone (100% inhibition) and peptide plus protein (0% inhibition) control is included on each assay plate. The plate was mixed and incubated for 90 minutes at room temperature. Anisotropy is measured at excitation wavelength 480 nm and emission wavelength 535 nm using an EnVision Multi-label plate reader (PerkinElmer, Wellesley, Mass., USA). Fluorescence anisotropy is plotted against compound concentration to generate an IC50 (inhibitor concentration at which 50% of bound peptide is displaced) by fitting the data to a 4-parameter logistic model using XLFit software (Guildford, Surrey, UK). IC50 is converted to a binding dissociation constant (Ki value) according to the formula of Wang Z. FEBS Lett (1996) 3, 245:K i =[I] 50/([L] 50 /K d +[P] 0 /K d+1)where [I]50 is the concentration of the free inhibitor at 50% inhibition, [L]50 is the concentration of the free labeled ligand at 50% inhibition, [P]0 is the concentration of the free protein at 0% inhibition, Kd represents the dissociation constant of the FITC peptide probe.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 346.38, ALogP 5.3, HBA 3, HBD 1, PSA 59.67, QED 0.48
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: DGRSGSKYRNNKNH-XERREHJYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 540.53, ALogP 3.89, HBA 6, HBD 0, PSA 86.74, QED 0.54
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: WWKKOAKRYQQEBT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6x-His-tagged TNKS1 (unknown origin) after 60 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 442.48, ALogP 3.76, HBA 5, HBD 3, PSA 113.18, QED 0.4
Compound (SMILES): COc1cc2cc(NC(=O)[C@H]3CCC[C@@H](NCc4ccccc4)C3)c(=O)oc2cc1OC
InChIKey: UGTGSTDFYWUXNH-PKOBYXMFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine acetylcholinesterase using acetylcholine iodide as substrate incubated for 20 mins prior to substrate addition measured after 3 mins by Ellman's method
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 436.51, ALogP 4.1, HBA 6, HBD 2, PSA 89.8, QED 0.54
Compound (SMILES): COc1ccc2c(c1O)CN1CCc3cc4c(cc3[C@@H]1C2)OCO4
InChIKey: PQECCKIOFCWGRJ-HNNXBMFYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 325.36, ALogP 2.79, HBA 5, HBD 1, PSA 51.16, QED 0.87
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: BSPJDKCMFIPBAW-JPBGFCRCSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Native Main protease expressed in Escherichia coli using using Edans-labeled substrate by FRET-based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 485.56, ALogP 0.54, HBA 7, HBD 5, PSA 171.13, QED 0.28
Compound (SMILES): O=C(NCC1CC1)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: NSYOWNMYXMUFHH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 459.35, ALogP 5.84, HBA 3, HBD 1, PSA 51.22, QED 0.46
Compound (SMILES): O=C(c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1)N1CCCC1
InChIKey: ZDUFQAJHKGKMQW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 459.35, ALogP 5.93, HBA 3, HBD 0, PSA 42.43, QED 0.46
Compound (SMILES): O=C(NC1CCC1)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: YRORDIALXSEBNJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 459.35, ALogP 5.98, HBA 3, HBD 1, PSA 51.22, QED 0.47
Compound (SMILES): CC(C)CNC(=O)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: SIDBKCIQXCEIJS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 461.36, ALogP 6.08, HBA 3, HBD 1, PSA 51.22, QED 0.44
Compound (SMILES): CCC(C)NC(=O)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: JSHKOWWOAAWJJF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.36, ALogP 6.23, HBA 3, HBD 1, PSA 51.22, QED 0.43
Compound (SMILES): CC(C)(C)NC(=O)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: SXONLDCVNFEQCH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.36, ALogP 6.23, HBA 3, HBD 1, PSA 51.22, QED 0.47
Compound (SMILES): CCN(CC)C(=O)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: AWFBHJQNBWSWAR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.36, ALogP 6.18, HBA 3, HBD 0, PSA 42.43, QED 0.4
Compound (SMILES): O=C(NC1CC2CCC1C2)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: AYUGSPUFYVWZLP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 499.41, ALogP 6.62, HBA 3, HBD 1, PSA 51.22, QED 0.4
Compound (SMILES): NC(=O)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: WCTJTYALDQBUBV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 405.26, ALogP 4.8, HBA 3, HBD 1, PSA 65.21, QED 0.64
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: LQPMZZIIOKLZQG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor
Measurement: Ki = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 579.86, ALogP 6.47, HBA 5, HBD 1, PSA 85.36, QED 0.26
Compound (SMILES): O=C(NS(=O)(=O)c1cc(Cl)ccc1Cl)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: BPZOEMKYRIFPIG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 614.31, ALogP 7.12, HBA 5, HBD 1, PSA 85.36, QED 0.23
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2cccc(Cc3cc(Cl)ccc3OCc3ccc(Cl)cc3F)n2)cc1
InChIKey: NVPDIBBYSPFSSM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 559.45, ALogP 6.12, HBA 5, HBD 1, PSA 85.36, QED 0.28
Compound (SMILES): CCCS(=O)(=O)NC(=O)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: JAGMAGAJWLPFFE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Antagonist activity at mouse EP2 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 511.4, ALogP 5.17, HBA 5, HBD 1, PSA 85.36, QED 0.43
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1
InChIKey: LDFRXJWXVDCNFQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 614.31, ALogP 7.12, HBA 5, HBD 1, PSA 85.36, QED 0.23
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: CKIBNNYWZAXTRH-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells assessed as ratio of cellular protein product over substrate after 72 hrs
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 469.47, ALogP 3.39, HBA 5, HBD 1, PSA 78.43, QED 0.62
Compound (SMILES): NCc1cnn(O)c1
InChIKey: SGFQVPARKZCZOT-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Agonist activity at human GABAA alpha3beta2gamma2S receptor expressed in TSA201 cells after 1 min by FLIPR assay
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 113.12, ALogP -0.42, HBA 4, HBD 2, PSA 64.07, QED 0.49
Compound (SMILES): C[C@@H]1CN2CC(=O)Nc3ccc(cc3)C[C@@H](C(=O)NCc3ccc(C(=N)N)cc3)NC(=O)[C@H](NS(=O)(=O)Cc3ccccc3)Cc3ccc(cc3)NC(=O)CN1C[C@@H]2C.O=C(O)C(F)(F)F
InChIKey: ILXNFZFJPGWGAV-NSDLUCIFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 12082 nM (pChEMBL 4.920000076293945)
Descriptors: MW 822, ALogP 2.33, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): C[C@H]1CN2CC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N[C@H](C(=O)NCc3ccc(C(=N)N)cc3)Cc3ccc(cc3)NC(=O)CN1C[C@@H]2C.O=C(O)C(F)(F)F
InChIKey: ILXNFZFJPGWGAV-YBMCEFHMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 822, ALogP 2.33, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)NCc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F
InChIKey: AGWPISFQDMJINO-CZZGGHMTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 807.98, ALogP 1.23, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCCN(CC3)CC(=O)NCc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F
InChIKey: PAIBNCBSDJSBKP-FYGBZDAYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 822, ALogP 1.62, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): C[C@H]1CN2CC(=O)Nc3ccc(cc3)C[C@@H](C(=O)NCc3ccc(C(=N)N)cc3)NC(=O)[C@H](NS(=O)(=O)Cc3ccccc3)Cc3ccc(cc3)CNC(=O)CN1C[C@@H]2C.O=C(O)C(F)(F)F
InChIKey: ULKLAIIVICWYFS-YXKZONPNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 836.03, ALogP 2.01, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F
InChIKey: WMLLWXCYJMFXSU-LTJSBYPUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 expressed in Trichoplusia ni BTI-TN-5B1-4 cells preincubated for 15 mins measured after 45 mins by spectrofluorimetry
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 793.95, ALogP 1.55, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(c3)NC(=O)CN3CCN(CC3)CC(=O)Nc3cccc(c3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F
InChIKey: XBLBJCJDIRIFMO-LTJSBYPUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 793.95, ALogP 1.55, HBA 9, HBD 7, PSA 218.92, QED 0.1