lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC2=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: PETYOLVFAQBBFE-QIEFXISYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of TMRA-p53 binding to MDM2 (25 to 109 amino acids) (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 2211.61
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H]1CSSC[C@H]2NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)CSSC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H]3CCCN3C(=O)[C@@H](C)NC(=O)[C@@H](CCCCN)NC2=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIKey: PETYOLVFAQBBFE-RHIJZEKDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of TMRA-p53 binding to MDM2 (25 to 109 amino acids) (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 2211.61
Compound (SMILES): C#CC1=CC[C@@H](N(CCC)CCCCNC(=O)c2cnn3ccccc23)CC1
InChIKey: IDKIRFAIRCIGSS-HXUWFJFHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 378.52, ALogP 3.67, HBA 4, HBD 1, PSA 49.64, QED 0.54
Compound (SMILES): C#CC1=CC[C@H](N(CCC)CCCCNC(=O)c2ccc(OCCCc3cnn(CCCC)n3)c(OC)c2)CC1
InChIKey: HKOJNCZKZSYFEQ-LJAQVGFWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 549.76, ALogP 5.43, HBA 7, HBD 1, PSA 81.51, QED 0.2
Compound (SMILES): C#CC1=CC[C@@H](N(CCC)CCCCNC(=O)c2ccc(OCCCc3cnn(CCCC)n3)c(OC)c2)CC1
InChIKey: HKOJNCZKZSYFEQ-GDLZYMKVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 549.76, ALogP 5.43, HBA 7, HBD 1, PSA 81.51, QED 0.2
Compound (SMILES): C#CC1=CC[C@H](N(CCC)CCCCNC(=O)c2cc3ccccc3s2)CC1
InChIKey: OVRYUDOMQFGLII-NRFANRHFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 394.58, ALogP 5.24, HBA 3, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): C#CC1=CC[C@@H](N(CCC)CCCCNC(=O)c2cc3ccccc3s2)CC1
InChIKey: OVRYUDOMQFGLII-OAQYLSRUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 394.58, ALogP 5.24, HBA 3, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): NC(=O)[C@@H]1[C@H](c2ccccc2)CCN1C(=O)[C@@H](N)Cc1ccccc1
InChIKey: MDHXNDICWFLLQE-BZSNNMDCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to NK1 receptor (unknown origin)
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 337.42, ALogP 1.43, HBA 3, HBD 2, PSA 89.42, QED 0.86
Compound (SMILES): O=[N+]([O-])c1cc2[nH]ncc2c2c1[nH]c1ccccc12
InChIKey: OEZGLXNWDIQDMU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using RSRHSSYPAGT as substrate after 30 mins
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 252.23, ALogP 3.11, HBA 3, HBD 2, PSA 87.61, QED 0.4
Compound (SMILES): COc1ccc2[nH]c3c([N+](=O)[O-])cc4[nH]ncc4c3c2c1
InChIKey: MXGVGSLEDSLTIC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using RSRHSSYPAGT as substrate after 30 mins
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 282.26, ALogP 3.11, HBA 4, HBD 2, PSA 96.84, QED 0.44
Compound (SMILES): O=[N+]([O-])c1cc2[nH]ncc2c2c1[nH]c1ccc(Cl)cc12
InChIKey: VLAUCAGVICCIPT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using RSRHSSYPAGT as substrate after 30 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 286.68, ALogP 3.76, HBA 3, HBD 2, PSA 87.61, QED 0.41
Compound (SMILES): Nc1cc2[nH]ncc2c2c1[nH]c1ccc(Cl)cc12
InChIKey: LCFKHBLYFTZQEM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using RSRHSSYPAGT as substrate after 30 mins
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 256.7, ALogP 3.43, HBA 2, HBD 3, PSA 70.49, QED 0.42
Compound (SMILES): O=[N+]([O-])c1cc2cn[nH]c2c2c1[nH]c1ccccc12
InChIKey: OSHXOLFPPORXMW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using RSRHSSYPAGT as substrate after 30 mins
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 252.23, ALogP 3.11, HBA 3, HBD 2, PSA 87.61, QED 0.4
Compound (SMILES): COc1ccc2[nH]c3c([N+](=O)[O-])cc4cn[nH]c4c3c2c1
InChIKey: JUYNMCTUZPLCCS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using RSRHSSYPAGT as substrate after 30 mins
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 282.26, ALogP 3.11, HBA 4, HBD 2, PSA 96.84, QED 0.44
Compound (SMILES): Cc1cccc2cc(-c3cc(O)c(O)c(O)c3)c(=O)oc12
InChIKey: HJKYWSHJOUJHRM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 284.27, ALogP 2.89, HBA 5, HBD 3, PSA 90.9, QED 0.47
Compound (SMILES): COc1cc([C@@H]2[C@H]3CO[C@@]4(O)C(=O)[C@@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@@H]34)ccc1O
InChIKey: CYGIJEJDYJOUAN-JSGXPVSSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Mixed type inhibition of diphenolase activity of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA substrate by UV-Vis spectrophotometry based Dixon plot analysis
Measurement: Ki = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 482.44, ALogP 0.99, HBA 10, HBD 5, PSA 162.98, QED 0.4
Compound (SMILES): CC1=CCC(C(=O)/N=C2\CC=C(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c32)=C/C1=N/C(=O)C1=CC=C/C(=N\C(=O)/N=C2\C=CC=C(C(=O)/N=C3/CC(C(=O)/N=C4\CC=C(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c54)=CC=C3C)C2)C1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: PCBDODYHJJSTJI-YACVUYORSA-H
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of full-length human N-terminal GST-tagged SIRT1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of deacetylase activity using ZMAL as substrate measured after 4 hrs by Fluor de Lys assay
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 1297.3
Compound (SMILES): O=c1cc(COc2ccccc2)occ1O
InChIKey: JSSMKIDTDSEMER-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 218.21, ALogP 1.92, HBA 4, HBD 1, PSA 59.67, QED 0.85
Compound (SMILES): CCOC(=O)c1c(C)cc2nc(COC(=O)NCCO)n(-c3ccccc3S(=O)(=O)NC)c(=O)c2c1C
InChIKey: PMBUDILHPXTDNY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin)
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 532.58, ALogP 1.31, HBA 10, HBD 3, PSA 165.92, QED 0.34
Compound (SMILES): Fc1cccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)c1
InChIKey: PRPKQKSKLFXCNB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to recombinant human Abl T315I mutant using abitide as substrate
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 460.74, ALogP 5.32, HBA 5, HBD 1, PSA 55.63, QED 0.4
Compound (SMILES): Fc1ccc(C(Cl)Cn2ncc3c(Nc4cccc(Cl)c4)ncnc32)cc1
InChIKey: WRKPMADIDJPSLM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to recombinant human Abl T315I mutant using abitide as substrate
Measurement: Ki = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 402.26, ALogP 5.34, HBA 5, HBD 1, PSA 55.63, QED 0.46
Compound (SMILES): Fc1ccc(C(Cl)Cn2ncc3c(Nc4cccc(Br)c4)ncnc32)cc1
InChIKey: OMCMXLSRAOEDIG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to recombinant human Abl T315I mutant using abitide as substrate
Measurement: Ki = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 446.71, ALogP 5.45, HBA 5, HBD 1, PSA 55.63, QED 0.41
Compound (SMILES): ClC(Cn1ncc2c(Nc3cccc(Br)c3)ncnc21)c1ccccc1
InChIKey: DGUCATVGNKWMHQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to recombinant human Abl T315I mutant using abitide as substrate
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 428.72, ALogP 5.31, HBA 5, HBD 1, PSA 55.63, QED 0.44
Compound (SMILES): Fc1cccc(Nc2ncnc3c2cnn3CC(Cl)c2ccccc2)c1
InChIKey: GXIBVDBBEJEVPC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to recombinant human Abl T315I mutant using abitide as substrate
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 367.82, ALogP 4.69, HBA 5, HBD 1, PSA 55.63, QED 0.52
Compound (SMILES): ClC(Cn1ncc2c(Nc3ccccc3)ncnc21)c1ccccc1
InChIKey: XWCXOBPKEMSVAP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to recombinant human Abl T315I mutant using abitide as substrate
Measurement: Ki = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 349.83, ALogP 4.55, HBA 5, HBD 1, PSA 55.63, QED 0.54
Compound (SMILES): ClC(Cn1ncc2c(Nc3ccccc3)ncnc21)c1ccc(Br)cc1
InChIKey: FCRZBVJEMPDRTR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to recombinant human Abl T315I mutant using abitide as substrate
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 428.72, ALogP 5.31, HBA 5, HBD 1, PSA 55.63, QED 0.44
Compound (SMILES): ClC(Cn1ncc2c(NCc3ccccc3)ncnc21)c1ccc(Br)cc1
InChIKey: QYAVEZQWLBMXAD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to recombinant human Abl T315I mutant using abitide as substrate
Measurement: Ki = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 442.75, ALogP 5.18, HBA 5, HBD 1, PSA 55.63, QED 0.42
Compound (SMILES): Clc1cccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)c1
InChIKey: QNKRFRCYRMDLLE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to recombinant human Abl T315I mutant using abitide as substrate
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 477.19, ALogP 5.83, HBA 5, HBD 1, PSA 55.63, QED 0.36
Compound (SMILES): Clc1ccccc1CNc1ncnc2c1cnn2CC(Cl)c1ccc(Br)cc1
InChIKey: PYGLWXFBTJNWSQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to recombinant human Abl T315I mutant using abitide as substrate
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 477.19, ALogP 5.83, HBA 5, HBD 1, PSA 55.63, QED 0.36
Compound (SMILES): Clc1ccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)cc1
InChIKey: BDVXUKAIEGCZSB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to recombinant human Abl T315I mutant using abitide as substrate
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 477.19, ALogP 5.83, HBA 5, HBD 1, PSA 55.63, QED 0.36
Compound (SMILES): Clc1ccc(Cl)c(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)c1
InChIKey: PDDYRPIWPJYVCR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to recombinant human Abl T315I mutant using abitide as substrate
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 511.64, ALogP 6.49, HBA 5, HBD 1, PSA 55.63, QED 0.3
Compound (SMILES): Clc1ccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)cc1Cl
InChIKey: RTPCKRIWAHHMNW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to recombinant human Abl T315I mutant using abitide as substrate
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 511.64, ALogP 6.49, HBA 5, HBD 1, PSA 55.63, QED 0.3
Compound (SMILES): Fc1ccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)cc1
InChIKey: MEFXUBVFUNBNFN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to recombinant human Abl T315I mutant using abitide as substrate
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 460.74, ALogP 5.32, HBA 5, HBD 1, PSA 55.63, QED 0.4
Compound (SMILES): Fc1ccc(F)c(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)c1
InChIKey: NYXOLBZORIYRCC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to recombinant human Abl T315I mutant using abitide as substrate
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 478.73, ALogP 5.46, HBA 5, HBD 1, PSA 55.63, QED 0.37
Compound (SMILES): Fc1ccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)cc1F
InChIKey: MKZZUHLLVBWUKP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to recombinant human Abl T315I mutant using abitide as substrate
Measurement: Ki = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 478.73, ALogP 5.46, HBA 5, HBD 1, PSA 55.63, QED 0.37
Compound (SMILES): ClC(Cn1ncc2c(NCc3ccc(Br)cc3)ncnc21)c1ccc(Br)cc1
InChIKey: FRNGTWDSALHYQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to recombinant human Abl T315I mutant using abitide as substrate
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 521.64, ALogP 5.94, HBA 5, HBD 1, PSA 55.63, QED 0.32
Compound (SMILES): ClC(Cn1ncc2c(NCc3ccccc3Br)ncnc21)c1ccc(Br)cc1
InChIKey: XXIQRUYLVHHCTG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to recombinant human Abl T315I mutant using abitide as substrate
Measurement: Ki = 1343 nM (pChEMBL 5.869999885559082)
Descriptors: MW 521.64, ALogP 5.94, HBA 5, HBD 1, PSA 55.63, QED 0.32
Compound (SMILES): ClC(Cn1ncc2c(NCc3cccc(Br)c3)ncnc21)c1ccc(Br)cc1
InChIKey: LJILKVWBNWUJMO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to recombinant human Abl T315I mutant using abitide as substrate
Measurement: Ki = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 521.64, ALogP 5.94, HBA 5, HBD 1, PSA 55.63, QED 0.32
Compound (SMILES): COc1cccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)c1
InChIKey: NUUVDLXJSUQIGF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to recombinant human Abl T315I mutant using abitide as substrate
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 472.77, ALogP 5.19, HBA 6, HBD 1, PSA 64.86, QED 0.38
Compound (SMILES): FC(F)(F)c1cc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)cc(C(F)(F)F)c1
InChIKey: CMBWCUKJTFCGST-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to recombinant human Abl T315I mutant using abitide as substrate
Measurement: Ki = 1155 nM (pChEMBL 5.940000057220459)
Descriptors: MW 578.74, ALogP 7.22, HBA 5, HBD 1, PSA 55.63, QED 0.19
Compound (SMILES): Cc1ccc(C(Cl)Cn2ncc3c(Nc4ccccc4)ncnc32)cc1
InChIKey: ZVKVDKXZKDBLAP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to recombinant wild type human Abl using abitide as substrate
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 363.85, ALogP 4.86, HBA 5, HBD 1, PSA 55.63, QED 0.51
Compound (SMILES): ClC(Cn1ncc2c(Nc3ccccc3)ncnc21)c1ccc(I)cc1
InChIKey: KYMAYNPDUQDNMU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to recombinant wild type human Abl using abitide as substrate
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 475.72, ALogP 5.15, HBA 5, HBD 1, PSA 55.63, QED 0.32
Compound (SMILES): O=C1c2cc(Cl)ccc2C[C@@H]2CNCCN12
InChIKey: UMHOHNRDOOBXDJ-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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 236.7, ALogP 1.31, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): COc1ccc2c(c1)C(=O)N1CCNC[C@H]1C2
InChIKey: JXMPAYPDNCDBDU-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 232.28, ALogP 0.67, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): N#Cc1ccc2c(c1)C(=O)N1CCNC[C@H]1C2
InChIKey: LCSJDSADPYDRJY-LLVKDONJSA-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 227.27, ALogP 0.53, HBA 3, HBD 1, PSA 56.13, QED 0.7
Compound (SMILES): Cc1ccc2c(c1)C[C@@H]1CNCCN1C2=O
InChIKey: IKMJAJWWCYQNSA-LLVKDONJSA-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 216.28, ALogP 0.97, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C1c2ccccc2C[C@@H]2CNCCN12
InChIKey: AUEGWMBCKGVNGW-SNVBAGLBSA-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 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 202.26, ALogP 0.66, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): O=C1c2ccccc2C[C@H]2CNCCN12
InChIKey: AUEGWMBCKGVNGW-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 202.26, ALogP 0.66, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): C[C@@]12CNCCN1C(=O)c1ccccc1C2
InChIKey: XIWUEXDFOXUYOU-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 3445 nM (pChEMBL 5.460000038146973)
Descriptors: MW 216.28, ALogP 1.05, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CN1CCN2C(=O)c3ccccc3C[C@@H]2C1
InChIKey: QDYRRVYBEFMEOR-LLVKDONJSA-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 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 216.28, ALogP 1, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): C[C@@H]1CN2C(=O)c3ccccc3C[C@@H]2CN1
InChIKey: AELIJLHYRIRWPT-MWLCHTKSSA-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 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 216.28, ALogP 1.05, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): C[C@H]1CN2C(=O)c3ccccc3C[C@@H]2CN1
InChIKey: AELIJLHYRIRWPT-GXSJLCMTSA-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 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 216.28, ALogP 1.05, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): C[C@H]1CNC[C@H]2Cc3ccccc3C(=O)N21
InChIKey: WDTWEKIOAKMJSH-GXSJLCMTSA-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 = 1081 nM (pChEMBL 5.96999979019165)
Descriptors: MW 216.28, ALogP 1.05, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccccc3C(=O)N21
InChIKey: WDTWEKIOAKMJSH-MWLCHTKSSA-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 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 216.28, ALogP 1.05, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): C[C@@H]1c2ccccc2C(=O)N2CCNC[C@@H]12
InChIKey: OYBHRGMWPCZYQN-SKDRFNHKSA-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 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 216.28, ALogP 1.22, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): Cc1cccc2c1C(=O)N1CCNC[C@H]1C2
InChIKey: MAFYWOPXNIVLKX-LLVKDONJSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 216.28, ALogP 0.97, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CCc1cccc2c1C(=O)N1CCNC[C@H]1C2
InChIKey: CDLMZKDZYUQZKZ-GFCCVEGCSA-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 230.31, ALogP 1.22, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): O=C1c2c(cccc2C2CC2)C[C@@H]2CNCCN12
InChIKey: ANCCVNZGJCOSCD-GFCCVEGCSA-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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 242.32, ALogP 1.53, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): O=C1c2c(cccc2C(F)(F)F)C[C@@H]2CNCCN12
InChIKey: SNGLXIKSHSJVQV-SECBINFHSA-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 270.25, ALogP 1.68, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): O=C1c2c(Cl)cccc2C[C@@H]2CNCCN12
InChIKey: MRSMCAHWRPSCMM-SECBINFHSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 236.7, ALogP 1.31, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): COc1cccc2c1C(=O)N1CCNC[C@H]1C2
InChIKey: SMHSRODEABPMTJ-SNVBAGLBSA-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 = 1655 nM (pChEMBL 5.78000020980835)
Descriptors: MW 232.28, ALogP 0.67, HBA 3, HBD 1, PSA 41.57, QED 0.77
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: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 2710 nM (pChEMBL 5.570000171661377)
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 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 = 53 nM (pChEMBL 7.28000020980835)
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 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 = 37 nM (pChEMBL 7.429999828338623)
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: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
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: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
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: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 795 nM (pChEMBL 6.099999904632568)
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: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 396 nM (pChEMBL 6.400000095367432)
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: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 1716 nM (pChEMBL 5.760000228881836)
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: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 6027 nM (pChEMBL 5.21999979019165)
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: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 1010 nM (pChEMBL 6)
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: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 1424 nM (pChEMBL 5.849999904632568)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 5513 nM (pChEMBL 5.260000228881836)
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: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 511 nM (pChEMBL 6.289999961853027)
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: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 1034 nM (pChEMBL 5.989999771118164)
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: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 1448 nM (pChEMBL 5.840000152587891)
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: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
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: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 456 nM (pChEMBL 6.340000152587891)
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: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
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: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
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: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
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: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 270.25, ALogP 1.68, HBA 2, HBD 1, PSA 32.34, QED 0.78
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 wild type HIV-1 integrase strand transfer activity after 30 mins
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
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 wild type HIV-1 integrase strand transfer activity after 30 mins
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
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 wild type HIV-1 integrase strand transfer activity after 30 mins
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
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 wild type HIV-1 integrase strand transfer activity after 30 mins
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
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 wild type HIV-1 integrase strand transfer activity after 30 mins
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
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 3' processing 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 3' processing 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 wild type HIV-1 integrase strand transfer activity after 30 mins
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
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 wild type HIV-1 integrase strand transfer activity after 30 mins
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
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 3' processing activity after 30 mins
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
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 3' processing activity after 30 mins
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
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 wild type HIV-1 integrase strand transfer activity after 30 mins
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
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 wild type HIV-1 integrase strand transfer activity after 30 mins
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
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 wild type HIV-1 integrase strand transfer activity after 30 mins
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1863.15
Compound (SMILES): C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2cccc(C(=O)O)n2)s1
InChIKey: SRWFHBGNGFRWNX-SSDVNMTOSA-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 394.48, ALogP 4.95, HBA 7, HBD 2, PSA 87.47, QED 0.37
Compound (SMILES): O=C(O)c1cccc(-c2ccc3c(c2)/C(=N\Nc2nc4ccccc4s2)CCC3)n1
InChIKey: ZGERKAMDOWOUTN-ITYLOYPMSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Binding affinity to Bcl-w (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): N#Cc1nc2c(nc1C#N)-c1ccc(Cl)cc1C2=O
InChIKey: BIGPXXAUSQLTQR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of human full-length His-tagged USP8 expressed baculovirus infected insect cells using Ub-AMC as substrate by fluorescence spectroscopic analysis
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
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 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14694
Assay: Inhibition of USP10 (unknown origin) using K11-diubiquitin as substrate
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 421.97, ALogP 5.02, HBA 3, HBD 1, PSA 45.23, QED 0.54
Compound (SMILES): CCN1CC/C(=N/Nc2nc3ccccc3s2)c2cc(-c3cccc(C(=O)O)n3)ccc21
InChIKey: AEFWRPFQSSAUPT-IMRQLAEWSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Binding affinity to Bcl-w (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)c1csc(-c2ccc3c(c2)/C(=N\Nc2nc4ccccc4s2)CCC3)n1
InChIKey: VQBHQKNPDJBYMG-IWIPYMOSSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Binding affinity to Bcl-w (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)c1ccnc(-c2ccc3c(c2)/C(=N\Nc2nc4ccccc4s2)CCC3)n1
InChIKey: SZXGYEVKIZWOAL-QQXSKIMKSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Binding affinity to Bcl-w (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: 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 414.49, ALogP 5.21, HBA 6, HBD 2, PSA 87.47, QED 0.45
Compound (SMILES): C/C(=N\Nc1nc2ccccc2s1)c1cccc(-c2cccc(C(=O)O)n2)c1
InChIKey: RDOCWZZBWYKNCK-ZMOGYAJESA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Binding affinity to Bcl-w (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): Cc1c(C(=O)O)cccc1-c1ccc(/C=N/Nc2nc3ccccc3s2)o1
InChIKey: WRYUQDYTDHZOQS-SRZZPIQSSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of biotinylated-Bim from Bcl-Xl (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.43, ALogP 5.01, HBA 6, HBD 2, PSA 87.72, QED 0.38
Compound (SMILES): C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2cccc(C(=O)O)c2)o1
InChIKey: VVEBCFHKQVSMJG-WSDLNYQXSA-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 377.43, ALogP 5.09, HBA 6, HBD 2, PSA 87.72, QED 0.37
Compound (SMILES): CN1C(=O)NC(=O)/C1=C\c1c[nH]c2ccccc12
InChIKey: PQHURGADVOOPAU-IZZDOVSWSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Modulation of recombinant GlyR-alpha1 (unknown origin) expressed in HEK293 cells assessed as inhibition of glycine-induced current by automated planar patch-clamp automated electrophysiology assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 241.25, ALogP 1.69, HBA 2, HBD 2, PSA 65.2, QED 0.59