lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cncc1C(OCc1ccc(F)c(C(F)(F)F)c1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: BLJYZDNOIAHURN-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 533.45, ALogP 7.44, HBA 4, HBD 0, PSA 50.84, QED 0.24
Compound (SMILES): N=C(N)N1CCc2ccc(OCC3(C(=O)O)CCN(c4ccncc4)CC3)cc2C1.O=S(O)O
InChIKey: LRXDPHCEZTUJHH-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Mean inhibitory concentration against plasmin; n=3
Measurement: Ki = 78200 nM (pChEMBL 4.110000133514404)
Descriptors: MW 409.49, ALogP 2.08, HBA 5, HBD 3, PSA 115.77, QED 0.51
Compound (SMILES): O=C(O)c1cnc(N(C(=O)c2ccc(Oc3cccc(C(F)(F)F)c3)cc2)C2CCCCC2)s1
InChIKey: KIBZGTMTFZKSRF-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 490.5, ALogP 6.63, HBA 5, HBD 1, PSA 79.73, QED 0.42
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cn1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: BOUONYWLQUVBCX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 473.46, ALogP 5.55, HBA 6, HBD 0, PSA 87.52, QED 0.37
Compound (SMILES): COc1ccccc1COc1ccc(C(=O)N(c2ncc(C(=O)O)s2)C2CCCCC2)cc1
InChIKey: QDMZNBCGJCWZIU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 466.56, ALogP 5.41, HBA 6, HBD 1, PSA 88.96, QED 0.48
Compound (SMILES): COC(=O)c1cccn1-c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1
InChIKey: CMXQYCQYBLATBT-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity against Human bradykinin receptor B1
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 403.44, ALogP 3.43, HBA 7, HBD 2, PSA 109.04, QED 0.59
Compound (SMILES): COC(=O)C1=C(c2ccc(CNc3nccc(C)c3NC(=O)CC#N)cc2)CCCC1
InChIKey: SLNHTBPPDHQUST-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity against Human bradykinin receptor B1
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 418.5, ALogP 4.35, HBA 6, HBD 2, PSA 104.11, QED 0.65
Compound (SMILES): COC(=O)C1CCCCN1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1
InChIKey: WCMYZDOWGWAOCD-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity against Human bradykinin receptor B1
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 421.5, ALogP 3.39, HBA 7, HBD 2, PSA 107.35, QED 0.66
Compound (SMILES): CCC(CC)C(=O)N(CC(C)C)c1cccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c1
InChIKey: HTVCIGKYCPVPPN-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 583.56, ALogP 8.08, HBA 3, HBD 2, PSA 86.71, QED 0.23
Compound (SMILES): CN1CCN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1
InChIKey: YDGSHFJUSTYFRE-FTJBHMTQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration towards human melanocortin-4 receptor mediated cAMP accumulation in CHO cells
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 557.75, ALogP 2.86, HBA 5, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12
InChIKey: JUZNIMUFDBIJCM-ANEDZVCMSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.52, ALogP 0.94, HBA 7, HBD 5, PSA 156.27, QED 0.36
Compound (SMILES): C[C@@H]1CCN([C@H](C)COc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1
InChIKey: HQIHZXMANDEWIH-FNZLKOBSSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human estrogen receptor 2 using tritiated estradiol incubated for 20 hr
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 477.63, ALogP 6.17, HBA 6, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): COC(=O)C1CC=CCC1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1
InChIKey: NQMORFTYVLNGOV-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity against Human bradykinin receptor B1
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 418.5, ALogP 4.08, HBA 6, HBD 2, PSA 104.11, QED 0.52
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc(Cl)c2Cl)c1
InChIKey: WDRQPZYKUXVXMT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 473.36, ALogP 6.44, HBA 5, HBD 0, PSA 74.63, QED 0.32
Compound (SMILES): C[C@@H]1CCN([C@@H](C)COc2ccc([C@@H]3Oc4ccc(O)c(F)c4S[C@@H]3c3ccc(O)cc3)cc2)C1
InChIKey: AKAPBPNIIAPPPT-JDEMJVTFSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human estrogen receptor 2 using tritiated estradiol incubated for 3 hr
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 495.62, ALogP 6.31, HBA 6, HBD 2, PSA 62.16, QED 0.42
Compound (SMILES): COC(=O)c1ccccc1N1CCC(C)(CNc2nccc(C)c2NC(=O)CC#N)CC1
InChIKey: PBMZBDIDNZPKQC-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity against Human bradykinin receptor B1
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 435.53, ALogP 3.75, HBA 7, HBD 2, PSA 107.35, QED 0.64
Compound (SMILES): COC(=O)c1ccccc1N1CC=C(CNc2nccc(C)c2NC(=O)CC#N)CC1
InChIKey: GLLKEUNVRFUMFL-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity against Human bradykinin receptor B1
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 419.49, ALogP 3.28, HBA 7, HBD 2, PSA 107.35, QED 0.52
Compound (SMILES): C[C@H]1CCN([C@@H](C)COc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1
InChIKey: HQIHZXMANDEWIH-UXHLOXSISA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human estrogen receptor 2 using tritiated estradiol incubated for 3 hr
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 477.63, ALogP 6.17, HBA 6, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): Cc1cccc(-c2cc(C(OCc3ccc(C#N)cc3)c3cncn3C)ccc2C#N)c1C
InChIKey: MHNLZNAHRFCLMU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 432.53, ALogP 5.75, HBA 5, HBD 0, PSA 74.63, QED 0.39
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1
InChIKey: RQYBTSSCHOJCIZ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity against Human bradykinin receptor B1
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 414.47, ALogP 4.31, HBA 6, HBD 2, PSA 104.11, QED 0.56
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2ccccc2C=O)c1
InChIKey: NSEVAJAIYPKQON-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 432.48, ALogP 4.95, HBA 6, HBD 0, PSA 91.7, QED 0.39
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCOCC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: GOOQFFQBALUPAI-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 558.56, ALogP 5.39, HBA 8, HBD 0, PSA 99.99, QED 0.3
Compound (SMILES): CN1CCN(c2nc(COC(c3ccc(C#N)c(-c4ccccc4C(F)(F)F)c3)c3cncn3C)ccc2C#N)CC1
InChIKey: IGAKJJAQQCFWMA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 571.61, ALogP 5.3, HBA 8, HBD 0, PSA 94, QED 0.3
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCC[C@@H]2CO)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: MPFBNFPGALIGPP-OEXUWWALSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 572.59, ALogP 5.51, HBA 8, HBD 1, PSA 110.99, QED 0.3
Compound (SMILES): COC(=O)C1C2C=CC(CC2)C1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1
InChIKey: RJLHDHQCZVMFRU-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity against Human bradykinin receptor B1
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 444.54, ALogP 4.32, HBA 6, HBD 2, PSA 104.11, QED 0.49
Compound (SMILES): CCCOc1ccc(C(Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)cc1N(CC(C)C)C(=O)C(C)(C)C
InChIKey: IYTTUCDELWMTPJ-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 628.6, ALogP 7.88, HBA 5, HBD 2, PSA 108.83, QED 0.21
Compound (SMILES): CC(C)CN(C(=O)C(C)(C)C)c1cc(C(Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)ccc1OC(C)C
InChIKey: NJWAMCOTWKQQQO-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 628.6, ALogP 7.87, HBA 5, HBD 2, PSA 108.83, QED 0.22
Compound (SMILES): C/C=C/c1ccc(O)c(-c2cc(/C=C/C)ccc2O)c1
InChIKey: VLRNWUFGTCSJDO-GGWOSOGESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 5 mins by cAMP-competition binding assay
Measurement: EC50 = 8730 nM (pChEMBL 5.059999942779541)
Descriptors: MW 266.34, ALogP 4.83, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): COC(=O)c1ccccc1C1=CCC(CNc2nccc(C)c2NC(=O)CC#N)CC1
InChIKey: MBYAAINPPBJMIY-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity against Human bradykinin receptor B1
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 418.5, ALogP 4.32, HBA 6, HBD 2, PSA 104.11, QED 0.65
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2ccccc2CO)c1
InChIKey: GZLGCYSBOHBCCK-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 434.5, ALogP 4.63, HBA 6, HBD 1, PSA 94.86, QED 0.46
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCCC(O)C2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: AAWKUFHCCMHBMW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 572.59, ALogP 5.51, HBA 8, HBD 1, PSA 110.99, QED 0.31
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCC[C@@H]2C(=O)O)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: OMLUKPKZEVJCTG-HSLSYKTRSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 586.57, ALogP 5.6, HBA 8, HBD 1, PSA 128.06, QED 0.28
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCC(CO)CC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: HOXZKLJQMVOWCB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 586.62, ALogP 5.76, HBA 8, HBD 1, PSA 110.99, QED 0.28
Compound (SMILES): CC(=O)NC1CCN(c2nc(COC(c3ccc(C#N)c(-c4ccccc4C(F)(F)F)c3)c3cncn3C)ccc2C#N)C1
InChIKey: BNHGUWSAFIQWGI-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 599.62, ALogP 5.27, HBA 8, HBD 1, PSA 119.86, QED 0.29
Compound (SMILES): Nc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: ZEXMYNXHUJMAQE-UHFFFAOYSA-N
Target: Sterol 14alpha-demethylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP9
Assay: Binding affinity to Mycobacterium tuberculosis His4-tagged recombinant CYP51 inhibitor binding site expressed in Escherichia coli HMS174(DE3) by UV-visible spectral titration method
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 282.75, ALogP 2.72, HBA 3, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): CC(C)CN(C(=O)C(C)C)c1cccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c1
InChIKey: JGYQKOZVMMAYHC-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 555.5, ALogP 7.3, HBA 3, HBD 2, PSA 86.71, QED 0.27
Compound (SMILES): CCc1ccc(C(Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)cc1N(CC(C)C)C(=O)C(C)(C)C
InChIKey: JUYLDRDBPRKGGI-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 598.57, ALogP 7.65, HBA 4, HBD 2, PSA 99.6, QED 0.25
Compound (SMILES): CC(C)CN(C(=O)C(C)(C)C)c1cc(C(Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)cc(C(F)(F)F)c1
InChIKey: AHUFAXIJOQGUOY-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 638.51, ALogP 8.11, HBA 4, HBD 2, PSA 99.6, QED 0.25
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2ccccc2C(=O)O)c1
InChIKey: QFDVATDDSQALHP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 448.48, ALogP 4.83, HBA 6, HBD 1, PSA 111.93, QED 0.43
Compound (SMILES): COC(=O)c1ccccc1N1CCC(CNc2nccc(C)c2NC(=O)CC#N)CC1
InChIKey: JHIJYNMCRAMFML-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity against Human bradykinin receptor B1
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 421.5, ALogP 3.36, HBA 7, HBD 2, PSA 107.35, QED 0.66
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: YBUXKQSCKVQATK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 248.31, ALogP 2.07, HBA 3, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): C[C@@H]1CCN([C@@H](C)COc2ccc([C@@H]3Oc4ccc(O)c(F)c4S[C@@H]3c3cccc(O)c3)cc2)C1
InChIKey: SZXXFGHTMQJWNQ-JDEMJVTFSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human estrogen receptor 2 using tritiated estradiol incubated for 3 hr
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 495.62, ALogP 6.31, HBA 6, HBD 2, PSA 62.16, QED 0.42
Compound (SMILES): COC(=O)c1ccccc1N1CCC(O)(CNc2nccc(C)c2NC(=O)CC#N)CC1
InChIKey: SJXQJZNXMLGNFQ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity against Human bradykinin receptor B1
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 437.5, ALogP 2.47, HBA 8, HBD 3, PSA 127.58, QED 0.56
Compound (SMILES): CC(C)CN(C(=O)C(C)(C)C)c1cccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c1
InChIKey: WEJSUWDWHXERKS-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 569.53, ALogP 7.69, HBA 3, HBD 2, PSA 86.71, QED 0.28
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2ccc(Cl)cc2Cl)c1
InChIKey: PSLCBYNYWOWMGL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Bovine farnesyl transferase
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 473.36, ALogP 6.44, HBA 5, HBD 0, PSA 74.63, QED 0.32
Compound (SMILES): Cc1noc([C@H]2CC=CC[C@@H]2c2ccc(CNc3nccc(C)c3NC(=O)CC#N)cc2)n1
InChIKey: TVUZVAJBVCKDJL-RTWAWAEBSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity against Human bradykinin receptor B1
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 442.52, ALogP 4.76, HBA 7, HBD 2, PSA 116.73, QED 0.51
Compound (SMILES): C[C@@H]1CCN([C@@H](C)COc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1
InChIKey: HQIHZXMANDEWIH-GSGOWXKQSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human estrogen receptor 2 using tritiated estradiol incubated for 3 hr
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 477.63, ALogP 6.17, HBA 6, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): CN(C(=O)Cc1ccc(S(N)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: XAWOJZLTWLRVIH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 505.68, ALogP 4.02, HBA 4, HBD 1, PSA 83.71, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)C(=O)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: WZJHGCSWOYSTGN-WBAQKLHDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibitory activity against beta-secretase 1 (BACE1)
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 728.76, ALogP -0.69, HBA 10, HBD 10, PSA 303.65, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nn[nH]n1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: FOEYBHHGUJYFBZ-WBAQKLHDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibitory activity against beta-secretase 1 (BACE1)
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 708.78, ALogP -0.65, HBA 11, HBD 9, PSA 283.51, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nn[nH]n1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: IOHHQCLTBSFSAT-WBAQKLHDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibitory activity against beta-secretase 1 (BACE1)
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 752.79, ALogP -0.95, HBA 12, HBD 10, PSA 320.81, QED 0.07
Compound (SMILES): CC(=O)N(CC(C)C)c1cccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c1
InChIKey: JKBSSLUMDOSVRK-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 527.45, ALogP 6.67, HBA 3, HBD 2, PSA 86.71, QED 0.33
Compound (SMILES): C=CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: FVSFZNKZAWLBHE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 530.73, ALogP 5.33, HBA 4, HBD 0, PSA 57.69, QED 0.31
Compound (SMILES): CN(C(=O)c1cccs1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: NSUPEERZFKQLDQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 418.61, ALogP 5.51, HBA 3, HBD 0, PSA 23.55, QED 0.51
Compound (SMILES): CC(C)CN(C(=O)OC(C)(C)C)c1cccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c1
InChIKey: CITYBYHSEKMIFY-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 585.53, ALogP 8.05, HBA 4, HBD 2, PSA 95.94, QED 0.26
Compound (SMILES): CCc1ccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)cc1N(CC(C)C)C(=O)C(C)(C)C
InChIKey: GLAVTOUIMCZWGE-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 597.58, ALogP 8.25, HBA 3, HBD 2, PSA 86.71, QED 0.25
Compound (SMILES): CC(C)CN(C(=O)C(C)(C)C)c1cc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)cc(C(F)(F)F)c1
InChIKey: PMMFHKXXIHYTBL-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 637.53, ALogP 8.71, HBA 3, HBD 2, PSA 86.71, QED 0.25
Compound (SMILES): CN(C(=O)Cc1ccccc1Cl)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: NDKWEXVDHQLTEB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 461.05, ALogP 6.03, HBA 2, HBD 0, PSA 23.55, QED 0.41
Compound (SMILES): CN(C(=O)Cc1ccc(OCc2ccccc2)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: QFLYWGKASFLQGC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 532.73, ALogP 6.95, HBA 3, HBD 0, PSA 32.78, QED 0.21
Compound (SMILES): CN(C(=O)Cc1ccc(F)c(F)c1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: SALUDWMGUWBALL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 462.58, ALogP 5.65, HBA 2, HBD 0, PSA 23.55, QED 0.43
Compound (SMILES): Nc1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: UGLIOSUKEZPTCF-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human recombinant His-tagged Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by surface plasmon resonance method
Measurement: Kd = 960000 nM (pChEMBL 3.0199999809265137)
Descriptors: MW 248.31, ALogP 2.07, HBA 3, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): CCN(C(=O)Cc1ccc(S(=O)(=O)N(C)C)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: MQFKIDUREUWWAN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 547.77, ALogP 5.01, HBA 4, HBD 0, PSA 60.93, QED 0.34
Compound (SMILES): CN(C(=O)Cc1ccc(S(=O)(=O)N(C)C)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: LGQDXGCNJDTICW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 533.74, ALogP 4.62, HBA 4, HBD 0, PSA 60.93, QED 0.38
Compound (SMILES): CCCN(C(=O)C(C)(C)C)c1cccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c1
InChIKey: IKKXRNOHZUKTGU-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 555.5, ALogP 7.45, HBA 3, HBD 2, PSA 86.71, QED 0.29
Compound (SMILES): CC(C)(C)C(=O)N(Cc1ccccc1)c1cccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c1
InChIKey: ONPSCSQTOAOZKE-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 603.55, ALogP 8.24, HBA 3, HBD 2, PSA 86.71, QED 0.2
Compound (SMILES): CCC(=O)N(CC(C)C)c1cccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c1
InChIKey: GPXMWXJMSRGOMK-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 541.48, ALogP 7.06, HBA 3, HBD 2, PSA 86.71, QED 0.29
Compound (SMILES): CN(C(=O)Cc1cccc(Cl)c1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: GZKCRVMZZLNDEK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 461.05, ALogP 6.03, HBA 2, HBD 0, PSA 23.55, QED 0.41
Compound (SMILES): CN(C(=O)Cc1ccc(-c2ccccc2)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: ZLEKVAHXZAYTIM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 502.7, ALogP 7.04, HBA 2, HBD 0, PSA 23.55, QED 0.25
Compound (SMILES): C=CCN(C(=O)Cc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: AKEHDJQAUFRJKQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 497.64, ALogP 5.84, HBA 4, HBD 0, PSA 66.69, QED 0.19
Compound (SMILES): CN(C(=O)c1ccco1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: BJNSLQHOLJZNSV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 402.54, ALogP 5.04, HBA 3, HBD 0, PSA 36.69, QED 0.56
Compound (SMILES): COc1ccc(C(Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)cc1N(CC(C)C)C(=O)C(C)(C)C
InChIKey: ZPYVSGYLDUOOIZ-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 600.54, ALogP 7.1, HBA 5, HBD 2, PSA 108.83, QED 0.26
Compound (SMILES): CCOc1ccc(C(Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)cc1N(CC(C)C)C(=O)C(C)(C)C
InChIKey: MTTOAAIJCSWQGQ-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 614.57, ALogP 7.49, HBA 5, HBD 2, PSA 108.83, QED 0.23
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: FBCOMGDKGBJAAS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 518.72, ALogP 5.17, HBA 4, HBD 0, PSA 57.69, QED 0.37
Compound (SMILES): COc1cc2c(c(OC)c1OC(=O)CN(C)C)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: VGXCCIPNOCCGGN-SFHVURJKSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Inhibitory concentration against tubulin assembly
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 470.52, ALogP 2.33, HBA 8, HBD 1, PSA 103.4, QED 0.49
Compound (SMILES): COc1cc2c(c(OC)c1OC(=O)CN(C)C)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2.O=C(O)C(O)C(O)C(=O)O
InChIKey: OWDGZZDEHYSDHZ-FERBBOLQSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Inhibitory concentration against tubulin assembly
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 470.52, ALogP 2.33, HBA 8, HBD 1, PSA 103.4, QED 0.49
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c1
InChIKey: SHQJLABRHHEFDM-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 547.44, ALogP 6.84, HBA 3, HBD 3, PSA 95.5, QED 0.21
Compound (SMILES): COC(=O)c1ccc(CC(=O)N(C)C2CCN(CCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: DNKDGXQNAHLZOH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 484.64, ALogP 5.16, HBA 4, HBD 0, PSA 49.85, QED 0.39
Compound (SMILES): CN(C(=O)Nc1cccc(C#N)c1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: BBKRNDDRYCWYAA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 452.6, ALogP 5.71, HBA 3, HBD 1, PSA 59.37, QED 0.5
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: LOZXEVKVWUWSBV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 461.05, ALogP 6.03, HBA 2, HBD 0, PSA 23.55, QED 0.41
Compound (SMILES): CN(C(=O)Cc1ccc(C(F)(F)F)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: CQIKMWIKOZJEIR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 494.6, ALogP 6.39, HBA 2, HBD 0, PSA 23.55, QED 0.36
Compound (SMILES): CC(C)CN(C(=O)CC(C)(C)C)c1cccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c1
InChIKey: PFZJBGKNOSJETR-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 583.56, ALogP 8.08, HBA 3, HBD 2, PSA 86.71, QED 0.25
Compound (SMILES): COc1ccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)cc1N(CC(C)C)C(=O)C(C)(C)C
InChIKey: BYORRPJZRWMSCK-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 599.55, ALogP 7.7, HBA 4, HBD 2, PSA 95.94, QED 0.25
Compound (SMILES): CN(C(=O)CC(C)(C)C)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: AJPBIERWPWHRHF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 406.61, ALogP 5.57, HBA 2, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): COc1ccc(CC(=O)N(C)C2CCN(CCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: HCYKOFOJMYGBBC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 456.63, ALogP 5.38, HBA 3, HBD 0, PSA 32.78, QED 0.43
Compound (SMILES): CCN(C(=O)Cc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: FPOGXYDWGZGUBR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 485.63, ALogP 5.67, HBA 4, HBD 0, PSA 66.69, QED 0.27
Compound (SMILES): COc1cc2c(c(OC)c1OC(=O)CN(C)C)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: YAIQQNSPNATXDZ-SFHVURJKSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Inhibitory concentration against tubulin assembly
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 486.59, ALogP 3.04, HBA 8, HBD 1, PSA 94.17, QED 0.36
Compound (SMILES): COc1cc2c(c(OC)c1OC(=O)CN(C)C)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2.O=C(O)C(O)C(O)C(=O)O
InChIKey: DBPQVSWNMBTOJE-FERBBOLQSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Inhibitory concentration against tubulin assembly
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 486.59, ALogP 3.04, HBA 8, HBD 1, PSA 94.17, QED 0.36
Compound (SMILES): COC(=O)C1C2CCC(C2)C1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1
InChIKey: HZSXFUZBKDWLJU-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity against Human bradykinin receptor B1
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 432.52, ALogP 4.16, HBA 6, HBD 2, PSA 104.11, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1
InChIKey: RKIPPGMSUIBSTG-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 277.35, ALogP 2.8, HBA 3, HBD 1, PSA 55.4, QED 0.93
Compound (SMILES): CN(C(=O)Cc1ccc(O)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: MIUDYUJMSXWQAH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 442.6, ALogP 5.08, HBA 3, HBD 1, PSA 43.78, QED 0.53
Compound (SMILES): Cc1cccc(NC(=O)N(C)C2CCN(CCC(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: PESICCKSXOZJOA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 441.62, ALogP 6.15, HBA 2, HBD 1, PSA 35.58, QED 0.48
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: FNWDOGDBAZKOPX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 495.49, ALogP 6.68, HBA 2, HBD 0, PSA 23.55, QED 0.35
Compound (SMILES): CN(C(=O)Cc1ccc(OC(F)(F)F)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: GYPFAEWXVYDPLO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 510.6, ALogP 6.27, HBA 3, HBD 0, PSA 32.78, QED 0.34
Compound (SMILES): CN(C(=O)Cc1ccccc1)c1cccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c1
InChIKey: URXBXAULDOOJFP-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 561.47, ALogP 6.86, HBA 3, HBD 2, PSA 86.71, QED 0.23
Compound (SMILES): CC(C)CN(C(=O)Cc1ccccc1)c1cccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c1
InChIKey: JXQPNIGJKJSNSP-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 603.55, ALogP 7.89, HBA 3, HBD 2, PSA 86.71, QED 0.18
Compound (SMILES): CN(C(=O)Cc1ccccc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: HTMHLBGJBTZBCX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 426.6, ALogP 5.37, HBA 2, HBD 0, PSA 23.55, QED 0.48
Compound (SMILES): COc1ccc(CC(=O)N(C)C2CCN(CCC(c3ccccc3)c3ccccc3)CC2)cc1OC
InChIKey: TZMIRXLCTZAZRD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 486.66, ALogP 5.39, HBA 4, HBD 0, PSA 42.01, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(CC(=O)N(C2CC2)C2CCN(CCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: YJRLICAQXVFUMC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 531.72, ALogP 4.55, HBA 4, HBD 1, PSA 83.71, QED 0.42
Compound (SMILES): CN(C(=O)N1Cc2ccccc2C1=O)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: VWNCBMHIFGAMEW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 467.61, ALogP 5.38, HBA 3, HBD 0, PSA 43.86, QED 0.49
Compound (SMILES): CC(C)CN(C(=O)c1ccccc1)c1cccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c1
InChIKey: FOYRCKWYFPZSNR-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 589.52, ALogP 7.96, HBA 3, HBD 2, PSA 86.71, QED 0.2
Compound (SMILES): CCOc1ccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)cc1N(CC(C)C)C(=O)C(C)(C)C
InChIKey: FXNGYKSGVMSVJB-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 613.58, ALogP 8.09, HBA 4, HBD 2, PSA 95.94, QED 0.23
Compound (SMILES): COCOc1ccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)cc1N(CC(C)C)C(=O)C(C)(C)C
InChIKey: DGTPDOWNYVTTSD-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 629.58, ALogP 7.67, HBA 5, HBD 2, PSA 105.17, QED 0.2
Compound (SMILES): CN(C(=O)Cc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: WMOPUADGYOHMKI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 471.6, ALogP 5.28, HBA 4, HBD 0, PSA 66.69, QED 0.31
Compound (SMILES): C=CCN(C(=O)Nc1ccccc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: GQOOTJLFAHNWHQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 453.63, ALogP 6.39, HBA 2, HBD 1, PSA 35.58, QED 0.38
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)cc1Cl)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: WXCCCZGVJYPGEP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 495.49, ALogP 6.68, HBA 2, HBD 0, PSA 23.55, QED 0.35
Compound (SMILES): COC(=O)C1C2CCC(CC2)C1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1
InChIKey: JMFORMOQFWFPLY-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity against Human bradykinin receptor B1
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 446.55, ALogP 4.55, HBA 6, HBD 2, PSA 104.11, QED 0.6
Compound (SMILES): CN(C(=O)C(=O)c1ccccc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: AOOVCNDFEQLFRU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding of [125I]RANTES to membranes prepared from chinese hamster ovary (CHO) cells stably expressing recombinant human C-C chemokine receptor type 5
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 440.59, ALogP 5.01, HBA 3, HBD 0, PSA 40.62, QED 0.37