lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cccc2c1C(=O)N1CCNC[C@H]1C2
InChIKey: JXSIQDNOWJXKMJ-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.27, ALogP 0.53, HBA 3, HBD 1, PSA 56.13, QED 0.7
Compound (SMILES): Cc1ccc2c(c1)C(=O)N1CCNC[C@H]1C2
InChIKey: YYGBLBKESVVWBU-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Partial agonist activity at human 5-HT2B receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 216.28, ALogP 0.97, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CCc1ccc2c(c1)C(=O)N1CCNC[C@H]1C2
InChIKey: HXKWNDDYELCXPF-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Partial agonist activity at human 5-HT2B receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 230.31, ALogP 1.22, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CCc1ccc2c(c1)C[C@@H]1CNCCN1C2=O
InChIKey: UBBZCPBZRDCZAF-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 230.31, ALogP 1.22, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CCCc1ccc2c(c1)C[C@@H]1CNCCN1C2=O
InChIKey: KQELAZSIHMTNEP-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.34, ALogP 1.61, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): O=C1c2ccc(C(F)(F)F)cc2C[C@@H]2CNCCN12
InChIKey: UNIHDWQKCZLGDT-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.25, ALogP 1.68, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): O=C1c2ccc(Cl)cc2C[C@@H]2CNCCN12
InChIKey: SEPQVNVDUYDVKG-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.7, ALogP 1.31, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): COc1ccc2c(c1)C[C@@H]1CNCCN1C2=O
InChIKey: ARGOOWZEEGWQMW-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 232.28, ALogP 0.67, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): N#Cc1ccc2c(c1)C[C@@H]1CNCCN1C2=O
InChIKey: DUASGPJPDRYCSI-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 227.27, ALogP 0.53, HBA 3, HBD 1, PSA 56.13, QED 0.7
Compound (SMILES): Cc1cccc2c1C[C@@H]1CNCCN1C2=O
InChIKey: PIDNBCLTDPVQNH-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 216.28, ALogP 0.97, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CCc1cccc2c1C[C@@H]1CNCCN1C2=O
InChIKey: UCSAFIUXBDXOND-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 230.31, ALogP 1.22, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): O=C1c2cccc(C(F)(F)F)c2C[C@@H]2CNCCN12
InChIKey: PLJFUGNGNHCXCL-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 270.25, ALogP 1.68, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): COc1cccc2c1C[C@@H]1CNCCN1C2=O
InChIKey: YCDSZCGMPUCYDQ-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 232.28, ALogP 0.67, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): CCOc1cccc2c1C[C@@H]1CNCCN1C2=O
InChIKey: HIRAHSKWRNEADM-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 246.31, ALogP 1.06, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CCCOc1cccc2c1C[C@@H]1CNCCN1C2=O
InChIKey: DXXYZQKYSNINFR-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.34, ALogP 1.45, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): Cc1cc(C)c2c(c1)C[C@@H]1CNCCN1C2=O
InChIKey: VXTVXKNGQJWYSP-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 1046 nM (pChEMBL 5.980000019073486)
Descriptors: MW 230.31, ALogP 1.27, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): CCc1cc(C)c2c(c1)C[C@@H]1CNCCN1C2=O
InChIKey: JIMJRRKWNUZDBN-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.34, ALogP 1.53, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): COc1ccc(C)c2c1C[C@@H]1CNCCN1C2=O
InChIKey: HATSPAUQABBECE-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 246.31, ALogP 0.97, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): COc1c(C)ccc2c1C[C@@H]1CNCCN1C2=O
InChIKey: ZYDTYBMBYADEAB-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 246.31, ALogP 0.97, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): O=C1c2ccc3c(c2C[C@@H]2CNCCN12)OCCC3
InChIKey: GXGBTFXHCGUKEQ-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 1379 nM (pChEMBL 5.860000133514404)
Descriptors: MW 258.32, ALogP 0.98, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): O=C1c2cc(C(F)(F)F)ccc2C[C@@H]2CNCCN12
InChIKey: KGYOIHNXJRJXJD-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 270.25, ALogP 1.68, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CC(O)CNC(=O)c1cc(-c2ccccc2)[nH]n1
InChIKey: MVYFFXPSQTXRIX-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human sperm acrosin using BAPNA as substrate after 3 hrs by spectrophotometric analysis
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 245.28, ALogP 1.19, HBA 3, HBD 3, PSA 78.01, QED 0.76
Compound (SMILES): CC(O)CN(CC(C)O)C(=O)c1cc(-c2ccccc2)[nH]n1
InChIKey: WZAAYXFDHGTELO-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human sperm acrosin using BAPNA as substrate after 3 hrs by spectrophotometric analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 303.36, ALogP 1.28, HBA 4, HBD 3, PSA 89.45, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCCO)n[nH]2)cc1
InChIKey: DJDGCAXXYNGQPS-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human sperm acrosin using BAPNA as substrate after 3 hrs by spectrophotometric analysis
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 261.28, ALogP 0.81, HBA 4, HBD 3, PSA 87.24, QED 0.74
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]([C@@](C)(O)CCCNCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: UOOUNNOEBGPLSJ-RAMDELSOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of p-gp in human KB/VCR cells assessed as potentiation of 100 nM docetaxel-induced cytotoxicity after 72 hrs by MTT assay
Measurement: EC50 = 1367 nM (pChEMBL 5.860000133514404)
Descriptors: MW 525.82, ALogP 6.32, HBA 4, HBD 4, PSA 72.72, QED 0.31
Compound (SMILES): Oc1nc2ccc(Br)cc2s1
InChIKey: HECJMTPEVWQFCY-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09137
Assay: Activation of AMPK in rat L6 cells assessed as increase of [3H]dGlc uptake after 5 hrs
Measurement: EC50 = 72900 nM (pChEMBL 4.139999866485596)
Descriptors: MW 230.09, ALogP 2.76, HBA 3, HBD 1, PSA 33.12, QED 0.75
Compound (SMILES): c1cnc2[nH]nnc2c1
InChIKey: VQNDBXJTIJKJPV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to human DYRK1A (127 to 485 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 120.11, ALogP 0.35, HBA 3, HBD 1, PSA 54.46, QED 0.55
Compound (SMILES): NC(=O)C1=CCC(N)C1
InChIKey: LJHJZYDROAIXAR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Antagonist activity at human recombinant GABAA rho1 receptor expressed in Xenopus laevis assessed as inhibition of GABA-induced chloride current production after 2 to 5 days by two-electrode voltage-clamp electrophysiological assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 126.16, ALogP -0.48, HBA 2, HBD 2, PSA 69.11, QED 0.5
Compound (SMILES): NC1CC=C(C(=O)NO)C1
InChIKey: BPHHTKYPANYJGK-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Antagonist activity at human recombinant GABAA rho1 receptor expressed in Xenopus laevis assessed as inhibition of GABA-induced chloride current production after 2 to 5 days by two-electrode voltage-clamp electrophysiological assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 142.16, ALogP -0.46, HBA 3, HBD 3, PSA 75.35, QED 0.34
Compound (SMILES): NC1CC=C(C(=O)O)C1
InChIKey: CVVDYLXTNDBWJC-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Antagonist activity at human recombinant GABAA rho1 receptor expressed in Xenopus laevis assessed as inhibition of GABA-induced chloride current production after 2 to 5 days by two-electrode voltage-clamp electrophysiological assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 127.14, ALogP 0.12, HBA 2, HBD 2, PSA 63.32, QED 0.53
Compound (SMILES): CONC(=O)C1=CCC(N)C1
InChIKey: AAMFNQIXFSURJQ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Antagonist activity at human recombinant GABAA rho1 receptor expressed in Xenopus laevis assessed as inhibition of GABA-induced chloride current production after 2 to 5 days by two-electrode voltage-clamp electrophysiological assay
Measurement: IC50 = 81500 nM (pChEMBL 4.090000152587891)
Descriptors: MW 156.19, ALogP -0.29, HBA 3, HBD 2, PSA 64.35, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: GMGBXVAOGWWMCX-LFZMSKSVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 His6-tagged integrase assessed as inhibition of LEDGF/p75-integrase interaction incubated 30 mins prior to flag-tagged LEDGF/p75 addition measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 1797.05
Compound (SMILES): C=CCCC[C@](C)(N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@](C)(CCC=C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: AFDYZMIQWCPQJO-MVHAVJTRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 His6-tagged integrase assessed as inhibition of LEDGF/p75-integrase interaction incubated 30 mins prior to flag-tagged LEDGF/p75 addition measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 1488.84
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@]1(C)CCC/C=C\CCC[C@](C)(N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: NSFNXUDANKUEJM-DHIRYDGNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 His6-tagged integrase assessed as inhibition of LEDGF/p75-integrase interaction incubated 30 mins prior to flag-tagged LEDGF/p75 addition measured after 1 hr by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1474.82
Compound (SMILES): C=CCCC[C@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CCCC=C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: XOJKEUPZGHACFY-JYAFSGKKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 His6-tagged integrase assessed as inhibition of LEDGF/p75-integrase interaction incubated 30 mins prior to flag-tagged LEDGF/p75 addition measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 1532.9
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@](C)(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)CCC/C=C\CCC[C@@](C)(C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: BMSBXJQERVRBGQ-MDUNCGBESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 His6-tagged integrase assessed as inhibition of LEDGF/p75-integrase interaction incubated 30 mins prior to flag-tagged LEDGF/p75 addition measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 1504.84
Compound (SMILES): C=CCCC[C@](C)(NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CCCC=C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: BDRDMWGTJRZLJB-ZTNHGPKESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV-1 integrase strand transfer activity after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1432.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@]1(C)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: VBMLIZDQNJXXPQ-WSQPHGPXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV-1 integrase strand transfer activity after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1404.72
Compound (SMILES): C=CCC[C@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CCC=C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: FROXECYUVCUBRU-NVLXGVLFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 His6-tagged integrase assessed as inhibition of LEDGF/p75-integrase interaction incubated 30 mins prior to flag-tagged LEDGF/p75 addition measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1504.84
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@](C)(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)CC/C=C/CC[C@@](C)(C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: NFMXNHRDWTUVKQ-RNUXRXSDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 His6-tagged integrase assessed as inhibition of LEDGF/p75-integrase interaction incubated 30 mins prior to flag-tagged LEDGF/p75 addition measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 1476.79
Compound (SMILES): C=CCCCC[C@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CCCCC=C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: KGCRZIMDPHFKQN-AWLDAKPMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV-1 integrase strand transfer activity after 30 mins
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 1560.95
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@](C)(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)CCCC/C=C/CCCC[C@@](C)(C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: HBRCKKVWAWROKH-AZWZVLNYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV-1 integrase strand transfer activity after 30 mins
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 1532.9
Compound (SMILES): C=CCCC[C@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CCCC=C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: JNFWEAWCVOCLAR-GVPIRDGTSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 His6-tagged integrase assessed as inhibition of LEDGF/p75-integrase interaction incubated 30 mins prior to flag-tagged LEDGF/p75 addition measured after 1 hr by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1517.88
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@](C)(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)CCC/C=C\CCC[C@@](C)(C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: AZXXQPDKARLQTE-JSRKSEIZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 His6-tagged integrase assessed as inhibition of LEDGF/p75-integrase interaction incubated 30 mins prior to flag-tagged LEDGF/p75 addition measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1489.83
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@](C)(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)[C@@H](C)O)CCC/C=C\CCC[C@@](C)(C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: MKRDZXOSTFYMAU-LLRHVBLLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 His6-tagged integrase assessed as inhibition of LEDGF/p75-integrase interaction incubated 30 mins prior to flag-tagged LEDGF/p75 addition measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 1863.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: NQKSCBMNJJYOPT-LXASKQALSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl assessed as dissociation rate by surface plasmon resonance assay
Measurement: Kd = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 3473.93
Compound (SMILES): C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2cccc(C(=O)O)n2)s1
InChIKey: SRWFHBGNGFRWNX-SSDVNMTOSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by surface plasmon resonance assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 394.48, ALogP 4.95, HBA 7, HBD 2, PSA 87.47, QED 0.37
Compound (SMILES): C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2ccc(C(=O)O)o2)s1
InChIKey: NUTPXIGZKCIAOT-KEBDBYFISA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 383.45, ALogP 5.15, HBA 7, HBD 2, PSA 87.72, QED 0.37
Compound (SMILES): O=C(O)c1cccc(-c2ccc3c(c2)/C(=N\Nc2nc4ccccc4s2)CC3)n1
InChIKey: BTUYDUATCAOFII-UQQQWYQISA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 400.46, ALogP 4.82, HBA 6, HBD 2, PSA 87.47, QED 0.48
Compound (SMILES): O=C(O)c1cccc(-c2ccc3c(c2)/C(=N\Nc2nc4ccccc4s2)CCC3)n1
InChIKey: ZGERKAMDOWOUTN-ITYLOYPMSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 (unknown origin) by surface plasmon resonance assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.49, ALogP 5.21, HBA 6, HBD 2, PSA 87.47, QED 0.45
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]([C@@](C)(O)CCCNCCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: RGKBIUBLQFRHND-UWJYMKDWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of p-gp in human KB/VCR cells assessed as potentiation of 100 nM docetaxel-induced cytotoxicity after 72 hrs by MTT assay
Measurement: EC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 539.85, ALogP 6.37, HBA 4, HBD 4, PSA 72.72, QED 0.29
Compound (SMILES): CCc1nn(-c2ccccc2C)c2c1[C@@H](c1ccc(Oc3ccccc3)cc1)S[C@@H](C)C(=O)N2
InChIKey: AKZVLIPRKPAAQG-AFMDSPMNSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD assessed as recruitment of biotinylated SRC-1 peptide after 30 mins by AlphaScreen assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 469.61, ALogP 6.7, HBA 5, HBD 1, PSA 56.15, QED 0.35
Compound (SMILES): Cc1ccccc1-n1nc(C)c2c1NC(=O)CS[C@H]2c1ccc(Oc2ccccc2)cc1
InChIKey: ITTKMXIZGVOWJH-VWLOTQADSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD assessed as recruitment of biotinylated SRC-1 peptide after 30 mins by AlphaScreen assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 441.56, ALogP 6.06, HBA 5, HBD 1, PSA 56.15, QED 0.42
Compound (SMILES): CCC1SC(c2ccc(Oc3ccccc3)cc2)c2c(C)nn(-c3ccccc3C)c2NC1=O
InChIKey: XTEIUOVSWPDBKY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD assessed as recruitment of biotinylated SRC-1 peptide after 30 mins by AlphaScreen assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 469.61, ALogP 6.83, HBA 5, HBD 1, PSA 56.15, QED 0.35
Compound (SMILES): N#Cc1nc2c(nc1C#N)-c1ccc(Cl)cc1C2=O
InChIKey: BIGPXXAUSQLTQR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using ubiquitin-EKL as substrate
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 266.65, ALogP 2.08, HBA 5, HBD 0, PSA 90.43, QED 0.62
Compound (SMILES): CN(CCCNC(=O)c1ccc2nc3c(c(Cl)c2c1)CCCC3)Cc1ccccc1
InChIKey: ZCALMLVWZSQGGR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using ubiquitin-EKL as substrate
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.97, ALogP 5.02, HBA 3, HBD 1, PSA 45.23, QED 0.54
Compound (SMILES): CCN(CCCNC(=O)c1ccc2nc3c(c(Cl)c2c1)CCCC3)Cc1ccccc1
InChIKey: UFUHGICPAGBHCV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using ubiquitin-EKL as substrate
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 436, ALogP 5.41, HBA 3, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): CCCCCCCCC(=O)CCCCCCCC
InChIKey: WTJKUFMLQFLJOT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using (cyano(6-methoxy-naphthelen-2-yl)methyl trans-[(3-phenyl-oxiran-2-yl)methyl] carbonate) as substrate preincubated for 5 mins prior to substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.46, ALogP 6.06, HBA 1, HBD 0, PSA 17.07, QED 0.34
Compound (SMILES): CCCCCCCCSCCCCCCCC
InChIKey: LOXRGHGHQYWXJK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using (cyano(6-methoxy-naphthelen-2-yl)methyl trans-[(3-phenyl-oxiran-2-yl)methyl] carbonate) as substrate preincubated for 5 mins prior to substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.51, ALogP 6.44, HBA 1, HBD 0, PSA 0, QED 0.32
Compound (SMILES): CCCCCCCCS(=O)(=O)CCCCCCCC
InChIKey: TZPCGEVFZZYCIY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using (cyano(6-methoxy-naphthelen-2-yl)methyl trans-[(3-phenyl-oxiran-2-yl)methyl] carbonate) as substrate preincubated for 5 mins prior to substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.51, ALogP 5.12, HBA 2, HBD 0, PSA 34.14, QED 0.42
Compound (SMILES): CCCCCCCC[S+]([O-])Cc1ccccc1
InChIKey: BYVSLWXPANHRRT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using (cyano(6-methoxy-naphthelen-2-yl)methyl trans-[(3-phenyl-oxiran-2-yl)methyl] carbonate) as substrate preincubated for 5 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 252.42, ALogP 4.3, HBA 1, HBD 0, PSA 23.06, QED 0.47
Compound (SMILES): CCCCCCCC[S+]([O-])CCCCCCCC
InChIKey: VWCFQNQVNVMFGV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using (cyano(6-methoxy-naphthelen-2-yl)methyl trans-[(3-phenyl-oxiran-2-yl)methyl] carbonate) as substrate preincubated for 5 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 274.51, ALogP 5.46, HBA 1, HBD 0, PSA 23.06, QED 0.3
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccccc1
InChIKey: KYPIASPTMDEDQB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using (cyano(6-methoxy-naphthelen-2-yl)methyl trans-[(3-phenyl-oxiran-2-yl)methyl] carbonate) as substrate preincubated for 5 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 211.26, ALogP 2.87, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2CCN(C)[C@H](C)C2)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIKey: ZEYRMSIQYBSOGW-KBVCYFDGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with His-tagged p53 after 1 hr by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 654.71, ALogP 6.78, HBA 6, HBD 0, PSA 59.46, QED 0.36
Compound (SMILES): CCN1CC/C(=N/Nc2nc3ccccc3s2)c2cc(-c3cccc(C(=O)O)n3)ccc21
InChIKey: AEFWRPFQSSAUPT-IMRQLAEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 (unknown origin) by surface plasmon resonance assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.53, ALogP 5.1, HBA 7, HBD 2, PSA 90.71, QED 0.42
Compound (SMILES): O=C(O)c1cccc(-c2ccc3c(c2)/C(=N\Nc2nc4ccccc4s2)CCCC3)n1
InChIKey: OFCDJHMBCOAWLY-DIBXZPPDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 428.52, ALogP 5.6, HBA 6, HBD 2, PSA 87.47, QED 0.33
Compound (SMILES): CC1CCc2ccc(-c3cccc(C(=O)O)n3)cc2/C1=N\Nc1nc2ccccc2s1
InChIKey: QIZVFELSJBFSNU-QYQHSDTDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 428.52, ALogP 5.46, HBA 6, HBD 2, PSA 87.47, QED 0.42
Compound (SMILES): CC1C/C(=N/Nc2nc3ccccc3s2)c2cc(-c3cccc(C(=O)O)n3)ccc2C1
InChIKey: ARHNPUVWSDLLSI-MEFGMAGPSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 428.52, ALogP 5.46, HBA 6, HBD 2, PSA 87.47, QED 0.42
Compound (SMILES): O=C(O)c1cccc(-c2ccc3c(c2)/C(=N\Nc2nc4ccccc4s2)CCO3)n1
InChIKey: VOFFPHHGTKBCGN-XYGWBWBKSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 416.46, ALogP 4.66, HBA 7, HBD 2, PSA 96.7, QED 0.47
Compound (SMILES): O=C(O)c1cccc(-c2ccc3c(c2)/C(=N\Nc2nc4ccccc4s2)CCS3)n1
InChIKey: ZCEFNUPJBUDIPI-XYGWBWBKSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 432.53, ALogP 5.37, HBA 7, HBD 2, PSA 87.47, QED 0.42
Compound (SMILES): O=C(O)c1cccc(-c2ccc3c(c2)/C(=N\Nc2nc4ccccc4s2)CCN3)n1
InChIKey: JYNJLZKKIFCSEF-ONUIUJJFSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 415.48, ALogP 4.69, HBA 7, HBD 3, PSA 99.5, QED 0.42
Compound (SMILES): CC1(C)C/C(=N/Nc2nc3ccccc3s2)c2cc(-c3cccc(C(=O)O)n3)ccc2O1
InChIKey: BFRNOQMQSFEEOO-DIBXZPPDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 444.52, ALogP 5.43, HBA 7, HBD 2, PSA 96.7, QED 0.41
Compound (SMILES): CC1CC/C(=N/Nc2nc3ccccc3s2)c2cc(-c3cccc(C(=O)O)n3)ccc21
InChIKey: OPXBQSZSYWOVOU-DIBXZPPDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 428.52, ALogP 5.77, HBA 6, HBD 2, PSA 87.47, QED 0.4
Compound (SMILES): O=C(O)c1cccc(-c2ccc3c(c2)/C(=N\Nc2nc4ccccc4s2)CC[S+]3[O-])n1
InChIKey: DSZQAPOFYXSJPF-XYGWBWBKSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 448.53, ALogP 4.38, HBA 7, HBD 2, PSA 110.53, QED 0.35
Compound (SMILES): O=C(O)c1cccc(-c2ccc3c(c2)/C(=N\Nc2nc4ccccc4s2)CCS3(=O)=O)n1
InChIKey: YPKPNUQEDMJIGX-XYGWBWBKSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 464.53, ALogP 4.05, HBA 8, HBD 2, PSA 121.61, QED 0.44
Compound (SMILES): O=C(O)c1csc(-c2ccc3c(c2)/C(=N\Nc2nc4ccccc4s2)CCC3)n1
InChIKey: VQBHQKNPDJBYMG-IWIPYMOSSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 (unknown origin) by surface plasmon resonance assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 420.52, ALogP 5.27, HBA 7, HBD 2, PSA 87.47, QED 0.44
Compound (SMILES): O=C(O)c1coc(-c2ccc3c(c2)/C(=N\Nc2nc4ccccc4s2)CCC3)n1
InChIKey: DRSDYNVBKSOUFX-IWIPYMOSSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 404.45, ALogP 4.8, HBA 7, HBD 2, PSA 100.61, QED 0.47
Compound (SMILES): O=C(O)c1ccnc(-c2ccc3c(c2)/C(=N\Nc2nc4ccccc4s2)CCC3)n1
InChIKey: SZXGYEVKIZWOAL-QQXSKIMKSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 (unknown origin) by surface plasmon resonance assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.48, ALogP 4.6, HBA 7, HBD 2, PSA 100.36, QED 0.47
Compound (SMILES): O=C(O)c1cc(-c2ccc3c(c2)/C(=N\Nc2nc4ccccc4s2)CCC3)ccn1
InChIKey: KVCRKEXHBSUGBG-ITYLOYPMSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 414.49, ALogP 5.21, HBA 6, HBD 2, PSA 87.47, QED 0.45
Compound (SMILES): O=C(O)c1cccc(-c2cccc3c2CC/C3=N\Nc2nc3ccccc3s2)n1
InChIKey: RUVNKPIUFSPOIN-KOEQRZSOSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 400.46, ALogP 4.82, HBA 6, HBD 2, PSA 87.47, QED 0.48
Compound (SMILES): C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2cccc(C(=O)O)c2C)o1
InChIKey: FJHDWRGRPRSRAA-YDZHTSKRSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 391.45, ALogP 5.4, HBA 6, HBD 2, PSA 87.72, QED 0.35
Compound (SMILES): C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2ccc([N+](=O)[O-])c(C(=O)O)c2)o1
InChIKey: YWSLINMGMAAMNG-SSDVNMTOSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 422.42, ALogP 5, HBA 8, HBD 2, PSA 130.86, QED 0.25
Compound (SMILES): C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2ccc(N)c(C(=O)O)c2)o1
InChIKey: HUBRFTKLSYEMIK-FOKLQQMPSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 392.44, ALogP 4.67, HBA 7, HBD 3, PSA 113.74, QED 0.26
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(/C=N/Nc3nc4ccccc4s3)o2)c1
InChIKey: CQPFVILQKOEINR-YBFXNURJSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.39, ALogP 4.91, HBA 7, HBD 1, PSA 93.56, QED 0.31
Compound (SMILES): COC(=O)c1cccc(-c2ccc(/C=N/Nc3nc4ccccc4s3)o2)c1
InChIKey: FBOWETRHKGTZFK-CIAFOILYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.43, ALogP 4.79, HBA 7, HBD 1, PSA 76.72, QED 0.31
Compound (SMILES): C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2cccc(C(N)=O)c2)o1
InChIKey: ACVQZWNIRVRPOB-FSJBWODESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.44, ALogP 4.49, HBA 6, HBD 2, PSA 93.51, QED 0.4
Compound (SMILES): C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2cccc(CC(=O)O)c2)o1
InChIKey: BJZUMYBRINZIFY-YDZHTSKRSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.45, ALogP 5.02, HBA 6, HBD 2, PSA 87.72, QED 0.36
Compound (SMILES): C/C(=N\Nc1nc2ccc(F)cc2s1)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIKey: LFDCUAWHYKQUOA-YSURURNPSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 429.86, ALogP 5.88, HBA 6, HBD 2, PSA 87.72, QED 0.31
Compound (SMILES): C/C(=N\Nc1nc2ccc(Cl)cc2s1)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIKey: ZSIXRJIEWMWUFR-YSURURNPSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 446.32, ALogP 6.4, HBA 6, HBD 2, PSA 87.72, QED 0.27
Compound (SMILES): C/C(=N\Nc1nc2ccc(Br)cc2s1)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIKey: MKBAUSKPYPTICA-YSURURNPSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 490.77, ALogP 6.51, HBA 6, HBD 2, PSA 87.72, QED 0.25
Compound (SMILES): C/C(=N\Nc1nc2ccc(C(F)(F)F)cc2s1)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIKey: SVEXCHQKKAOHBD-YPXUMCKCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.87, ALogP 6.76, HBA 6, HBD 2, PSA 87.72, QED 0.24
Compound (SMILES): C/C(=N\Nc1nc2cc(Br)ccc2s1)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIKey: UGHXXCXFDHVNNN-YSURURNPSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 490.77, ALogP 6.51, HBA 6, HBD 2, PSA 87.72, QED 0.25
Compound (SMILES): C/C(=N\Nc1nc2c(F)cccc2s1)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIKey: ACPCEJQEMMVAFG-YSURURNPSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 429.86, ALogP 5.88, HBA 6, HBD 2, PSA 87.72, QED 0.31
Compound (SMILES): C/C(=N\Nc1nc2ccccc2o1)c1ccc(-c2cccc(C(=O)O)c2C)o1
InChIKey: MNVIKQHHEHYZBF-YDZHTSKRSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.38, ALogP 4.93, HBA 6, HBD 2, PSA 100.86, QED 0.38
Compound (SMILES): C/C(=N\Nc1nc2ccccc2n1C)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIKey: BFSBRPDBTVQYCT-WYMPLXKRSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.85, ALogP 5.02, HBA 6, HBD 2, PSA 92.65, QED 0.36
Compound (SMILES): C/C(=N\Nc1ccc2ccccc2n1)c1ccc(-c2cccc(C(=O)O)c2Cl)o1
InChIKey: LBVACSIJIYULDH-DHRITJCHSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.84, ALogP 5.68, HBA 5, HBD 2, PSA 87.72, QED 0.33
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=N/Nc3ncc(-c4ccccc4)s3)o2)c1
InChIKey: OFRRDAXOFBKMAG-FSJBWODESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.44, ALogP 5.21, HBA 6, HBD 2, PSA 87.72, QED 0.35
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1)c1ccc(-c2cccc(C(=O)O)c2)o1
InChIKey: YQHVAFUCYJHIJY-FYJGNVAPSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.36, ALogP 3.8, HBA 4, HBD 2, PSA 91.9, QED 0.54
Compound (SMILES): C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)s1
InChIKey: LCOGQNKEXGKTDQ-FOKLQQMPSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 427.94, ALogP 6.21, HBA 6, HBD 2, PSA 74.58, QED 0.29
Compound (SMILES): C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)n1C
InChIKey: ZDIABCPFKDWBLF-WYMPLXKRSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 424.91, ALogP 5.49, HBA 6, HBD 2, PSA 79.51, QED 0.33
Compound (SMILES): C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)[nH]1
InChIKey: VLUBPHSIEZRWES-BHGWPJFGSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 410.89, ALogP 5.48, HBA 5, HBD 3, PSA 90.37, QED 0.3
Compound (SMILES): C/C(=N\Nc1nc2ccccc2s1)c1cccc(-c2ccc(C(=O)O)o2)c1
InChIKey: SHCNBRLCOCWURT-WSDLNYQXSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 377.43, ALogP 5.09, HBA 6, HBD 2, PSA 87.72, QED 0.37
Compound (SMILES): C/C(=N\Nc1nc2ccccc2s1)c1cccc(-c2cccc(C(=O)O)n2)c1
InChIKey: RDOCWZZBWYKNCK-ZMOGYAJESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 (unknown origin) by surface plasmon resonance assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.45, ALogP 4.89, HBA 6, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): C/C(=N\Nc1nc2ccccc2s1)c1cccc(-c2cncc(C(=O)O)c2)c1
InChIKey: AGPMOOUJFISFHJ-ZMOGYAJESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 388.45, ALogP 4.89, HBA 6, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): C/C(=N\Nc1nc2ccccc2s1)c1cccc(-c2cncc(C(=O)O)n2)c1
InChIKey: SRHYHOMDTHOSKG-WYMPLXKRSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 389.44, ALogP 4.29, HBA 7, HBD 2, PSA 100.36, QED 0.39