lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2ccccc2nc1CCc1nc(C(=O)NC[C@@H]2CCCO2)cc(N2CCCC2)n1
InChIKey: PMHFGEMRSKIZLB-SFHVURJKSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 446.56, ALogP 3.02, HBA 7, HBD 1, PSA 93.13, QED 0.6
Compound (SMILES): Cc1nc2ccccc2nc1/C=C/c1nc(OC2CCOCC2)cc(N2CCCC2)n1
InChIKey: JXVSVBCMGBWSMM-CMDGGOBGSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 417.51, ALogP 4.06, HBA 7, HBD 0, PSA 73.26, QED 0.62
Compound (SMILES): Cc1nc2ccccc2nc1OCc1cc(OC2CCOCC2)nc(N2CCCC2)n1
InChIKey: OEOOJXARIPUPTL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 421.5, ALogP 3.47, HBA 8, HBD 0, PSA 82.49, QED 0.6
Compound (SMILES): Cc1nc2ccccc2nc1OCc1nc(OC2CCOCC2)cc(N2CCCC2)n1
InChIKey: MJSAXAWXPMRLEB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 421.5, ALogP 3.47, HBA 8, HBD 0, PSA 82.49, QED 0.6
Compound (SMILES): Cc1nc2ccccc2nc1-c1cc2nc(N3CCCC3)cc(NC3CCOCC3)n2n1
InChIKey: VQZWPIINZBSRRA-UHFFFAOYSA-N
Target: Phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: F1MPW5
Assay: Inhibition Assay: The PDE assay was performed according to a modified method referred to a report of Kotera et al. (Kotera et al., Biochem. Pharmacol., vol. 60, pp. 1333-1341, 2000), by the radiolabeled nucleotide method.Specifically, the measurements of the inhibitory activities were carried out in the following method.(Method) The test compounds were dissolved in dimethyl sulfoxide (DMSO). 2 uL of the compound solution was added to 96 well plate, and the reaction mixture (20 uL of PDE enzyme solution in 50 mM Tris-HCl, pH 8.0, 40 uL of the assay buffer (50 mM Tris-HCl, pH 8.0, 2 mM MgCl2, 0.07% 2-mercaptoethanol, and 0.825 mg/mL bovine serum albumin), and 20 uL of 1 mg/mL snake venom in 50 mM Tris-HCl, pH8.0) was added to the 96 well plate. The enzyme reaction was started by adding and mixing with substrate solution of 20 L containing approximate 35 nM 3H-cAMP in 50 mM Tris-HCl, pH 8.0. The final concentration of cAMP in the reaction mixtures was 7 nM.
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 429.53, ALogP 3.84, HBA 8, HBD 1, PSA 80.47, QED 0.53
Compound (SMILES): Cc1nc2c(nc1-c1cc3nc(N4CCCC4)cc(N[C@H]4CC[C@](C)(O)CC4)n3n1)CCCO2
InChIKey: RZYYRJGOHIPZEQ-QFMRLBMFSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: The PDE assay was performed according to a modified method referred to a report of Kotera et al. (Kotera et al., Biochem. Pharmacol., vol. 60, pp. 1333-1341, 2000), by the radiolabeled nucleotide method.Specifically, the measurements of the inhibitory activities were carried out in the following method.(Method) The test compounds were dissolved in dimethyl sulfoxide (DMSO). 2 uL of the compound solution was added to 96 well plate, and the reaction mixture (20 uL of PDE enzyme solution in 50 mM Tris-HCl, pH 8.0, 40 uL of the assay buffer (50 mM Tris-HCl, pH 8.0, 2 mM MgCl2, 0.07% 2-mercaptoethanol, and 0.825 mg/mL bovine serum albumin), and 20 uL of 1 mg/mL snake venom in 50 mM Tris-HCl, pH8.0) was added to the 96 well plate. The enzyme reaction was started by adding and mixing with substrate solution of 20 L containing approximate 35 nM 3H-cAMP in 50 mM Tris-HCl, pH 8.0. The final concentration of cAMP in the reaction mixtures was 7 nM.
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 463.59, ALogP 3.53, HBA 9, HBD 2, PSA 100.7, QED 0.61
Compound (SMILES): COc1cc(-c2csc(C(=O)C(OC)c3ccc(N4CCOCC4)cc3)n2)cc(OC)c1Br
InChIKey: KGXXSGCCKWBIGI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A using [3H]cAMP and [3H]cGMP as substrate after 30 mins by scintillation counting
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 533.44, ALogP 5, HBA 8, HBD 0, PSA 70.12, QED 0.38
Compound (SMILES): COc1cc(-c2coc(C(=O)C(OC)c3ccc(-c4nnc(C)o4)cc3)n2)cc(OC)c1Br
InChIKey: YEAOHBLFBCCOID-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A using [3H]cAMP and [3H]cGMP as substrate after 30 mins by scintillation counting
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 514.33, ALogP 5.05, HBA 9, HBD 0, PSA 109.71, QED 0.3
Compound (SMILES): COc1cc(-c2ccc(C(=O)C(OC)c3ccc(-c4nnc(C)s4)cc3)o2)cc(OC)c1Br
InChIKey: AVMAWOWPDZNGLB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A using [3H]cAMP and [3H]cGMP as substrate after 30 mins by scintillation counting
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 529.41, ALogP 6.12, HBA 8, HBD 0, PSA 83.68, QED 0.25
Compound (SMILES): COc1cc(-c2ccc(C(=O)C(OC)c3ccc(-c4nnc(C)o4)cc3)o2)cc(OC)c1OC
InChIKey: PKKVPRNPWSTNEC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A using [3H]cAMP and [3H]cGMP as substrate after 30 mins by scintillation counting
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 464.47, ALogP 4.9, HBA 9, HBD 0, PSA 106.05, QED 0.32
Compound (SMILES): Cc1cc(Cl)cc2c(N3CCCN(S(C)(=O)=O)CC3)c3c(C)n[nH]c3nc12
InChIKey: DQPCLLVBGRSNRR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A using [3H]cAMP and [3H]cGMP as substrate after 30 mins by scintillation counting
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 407.93, ALogP 2.85, HBA 5, HBD 1, PSA 82.19, QED 0.71
Compound (SMILES): CC(=O)N1CCCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1
InChIKey: WWFTWZCLJUHLBP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 440.5, ALogP 4.71, HBA 5, HBD 1, PSA 88.18, QED 0.45
Compound (SMILES): OCC1CCN(c2cncc(OC3CN(c4ccc5ccccc5n4)C3)n2)CC1
InChIKey: RDDWJTLUUPTHKP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: Enzyme activity: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale, Calif).
Measurement: IC50 = 0.639 nM (pChEMBL 9.1899995803833)
Descriptors: MW 391.48, ALogP 2.5, HBA 7, HBD 1, PSA 74.61, QED 0.72
Compound (SMILES): O=C(/C=C/c1ccccc1O)c1ccc(O)c(O)c1
InChIKey: RPPMXVFLYLWWHN-FNORWQNLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 His6-tagged integrase-human GST tagged LEDGF/p75 (373-442 residues) interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccccc1O)c1cccc(O)c1O
InChIKey: HVYFGDLINYPWGI-CMDGGOBGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 His6-tagged integrase-human GST tagged LEDGF/p75 (373-442 residues) interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccccc1O)c1c(O)cc(O)cc1O
InChIKey: HKQJXIALKSCCKD-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 His6-tagged integrase-human GST tagged LEDGF/p75 (373-442 residues) interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 272.26, ALogP 2.41, HBA 5, HBD 4, PSA 97.99, QED 0.51
Compound (SMILES): O=C(/C=C/c1cccc(O)c1O)c1ccc(O)cc1O
InChIKey: IUKUGGBBLOTFNV-QPJJXVBHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 His6-tagged integrase-human GST tagged LEDGF/p75 (373-442 residues) interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 272.26, ALogP 2.41, HBA 5, HBD 4, PSA 97.99, QED 0.39
Compound (SMILES): O=C(/C=C/c1cc(O)ccc1O)c1ccc(O)cc1O
InChIKey: SCYSZHQHDOOZQM-ORCRQEGFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 272.26, ALogP 2.41, HBA 5, HBD 4, PSA 97.99, QED 0.39
Compound (SMILES): O=C(/C=C/c1cc(F)cc(F)c1)c1ccc(O)cc1O
InChIKey: LHTJCEJXRYTIIW-DAFODLJHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 His6-tagged integrase-human GST tagged LEDGF/p75 (373-442 residues) interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 276.24, ALogP 3.27, HBA 3, HBD 2, PSA 57.53, QED 0.67
Compound (SMILES): O=C(NCc1cccc([N+](=O)[O-])c1)c1ccc(OCc2ccccc2)cc1O
InChIKey: BMGQFBABFVSNBK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 His6-tagged integrase-human GST tagged LEDGF/p75 (373-442 residues) interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 378.38, ALogP 3.81, HBA 5, HBD 2, PSA 101.7, QED 0.48
Compound (SMILES): CCCC(C(=O)O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1
InChIKey: XRPUJSGGRFQZPJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 His6-tagged integrase-human GST tagged LEDGF/p75 (373-442 residues) interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 353.85, ALogP 5.83, HBA 2, HBD 1, PSA 50.19, QED 0.63
Compound (SMILES): Cc1nc2ccccc2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIKey: FPVPQIOUSAJQDM-DEOSSOPVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 His6-tagged integrase-human GST tagged LEDGF/p75 (373-442 residues) interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 437.51, ALogP 5.92, HBA 4, HBD 1, PSA 68.65, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(-c2cccc(CNC(=N)N)c2)cc1
InChIKey: IJMFAQGRFMHTGK-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A031
Assay: Binding affinity to Staphylococcus aureus FtsZ G196A mutant expressed in Escherichia coli BL21 (DE3) at 25 degC by fluorescence anisotropy assay
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 281.4, ALogP 3.63, HBA 1, HBD 3, PSA 61.9, QED 0.59
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(=O)N1c3ccccc3NC3=C(C(=O)CC(C)(C)C3)C1c1ccccc1)C2
InChIKey: UYLMAOOKHVVQNI-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by double-reciprocal Lineweaver-Burk plot
Measurement: Ki <= 12 nM (pChEMBL 7.921000003814697)
Descriptors: MW 614.75, ALogP 6.93, HBA 6, HBD 2, PSA 98.82, QED 0.29
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(=O)N1CC3=C(CC(C)(C)CC3=O)Nc3ccccc31)C2
InChIKey: OUMIPKBUGNYVSL-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by double-reciprocal Lineweaver-Burk plot
Measurement: Ki <= 12 nM (pChEMBL 7.921000003814697)
Descriptors: MW 538.65, ALogP 5.19, HBA 6, HBD 2, PSA 98.82, QED 0.45
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(=O)N1c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]1c1ccccc1)[C@H]2c1ccccc1
InChIKey: ZZOKRSQSLSCEAE-LQDDJWCHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by double-reciprocal Lineweaver-Burk plot
Measurement: Ki <= 12 nM (pChEMBL 7.921000003814697)
Descriptors: MW 690.84, ALogP 8.67, HBA 6, HBD 2, PSA 98.82, QED 0.2
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(=O)N1c3ccccc3NC3=C(C(=O)CC(C)(C)C3)C1c1ccccc1)C2c1ccccc1
InChIKey: ZZOKRSQSLSCEAE-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by double-reciprocal Lineweaver-Burk plot
Measurement: Ki <= 12 nM (pChEMBL 7.921000003814697)
Descriptors: MW 690.84, ALogP 8.67, HBA 6, HBD 2, PSA 98.82, QED 0.2
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)C(=O)N1c3ccccc3NC3=C(C(=O)CC(C)(C)C3)C1c1ccccc1)C2c1ccccc1
InChIKey: PJVQXDSKKPSYQW-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by double-reciprocal Lineweaver-Burk plot
Measurement: Ki <= 12 nM (pChEMBL 7.921000003814697)
Descriptors: MW 740.85, ALogP 9.31, HBA 6, HBD 2, PSA 98.82, QED 0.2
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccc1
InChIKey: INEXZJWRARALIA-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by double-reciprocal Lineweaver-Burk plot
Measurement: Ki <= 12 nM (pChEMBL 7.921000003814697)
Descriptors: MW 318.42, ALogP 4.91, HBA 3, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: HEPHWMFNKQUFCM-VGOFRKELSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 412.96, ALogP 4.89, HBA 2, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): O=C(N[C@@H](C(=O)N1CCC(c2ccc(Cl)cc2)CC1)C1CCCCC1)c1ccccc1
InChIKey: MFMVJSBNKQSLTA-XMMPIXPASA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 439, ALogP 5.42, HBA 2, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): CC[C@@H](NC(=O)Cc1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: AONVLWLNGSANCR-OAQYLSRUSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 398.93, ALogP 4.18, HBA 2, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: NTQWFDUPBRGKKM-HSZRJFAPSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 412.96, ALogP 4.43, HBA 2, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)Cc1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: BANWPFWYILZWSG-HOYKHHGWSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 426.99, ALogP 4.82, HBA 2, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): CC[C@@H](NC(=O)CCc1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: SVXDYXFHEFHRLD-JOCHJYFZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 412.96, ALogP 4.57, HBA 2, HBD 1, PSA 49.41, QED 0.72
Compound (SMILES): CC(C)[C@@H](NC(=O)CCc1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: GDLQCOGSRCDHHZ-XMMPIXPASA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 426.99, ALogP 4.82, HBA 2, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)CCc1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: USWDEOHUZSSEHO-KBMIEXCESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 441.02, ALogP 5.21, HBA 2, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): CC(C)[C@@H](NC(=O)C1CCCC1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: JJUAVGQQQZXFID-HXUWFJFHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 390.96, ALogP 4.38, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CC(C)CCC(=O)N[C@@H](C(=O)N1CCC(c2ccc(Cl)cc2)CC1)C(C)C
InChIKey: VEFOJMOTRHRECP-OAQYLSRUSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 392.97, ALogP 4.62, HBA 2, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): CC(C)[C@@H](NC(=O)CC1CC1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: YFQZRNZHMWCWRS-HXUWFJFHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 376.93, ALogP 3.99, HBA 2, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CC(C)[C@@H](NC(=O)CC1CCCC1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: RUDHTCBFHFLADY-JOCHJYFZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 404.98, ALogP 4.77, HBA 2, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): CC(C)[C@@H](NC(=O)CC1CCCCC1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: XQKBDYNRBLDKBE-HSZRJFAPSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 419.01, ALogP 5.16, HBA 2, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): CC(C)[C@@H](NC(=O)c1cccc(F)c1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: ALVUGHOSJCUAKT-OAQYLSRUSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 416.92, ALogP 4.64, HBA 2, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: LAPXCBVJZPQGLN-OAQYLSRUSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 416.92, ALogP 4.64, HBA 2, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccc(F)c(F)c1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: FYCILOJKNOGUQT-OAQYLSRUSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 434.91, ALogP 4.78, HBA 2, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): Cc1ccccc1C(=O)N[C@@H](C(=O)N1CCC(c2ccc(Cl)cc2)CC1)C(C)C
InChIKey: XARMZAVQMJMYJM-JOCHJYFZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 412.96, ALogP 4.81, HBA 2, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](C(=O)N2CCC(c3ccc(Cl)cc3)CC2)C(C)C)cc1
InChIKey: GWJCJFWFFAAGMQ-JOCHJYFZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 412.96, ALogP 4.81, HBA 2, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](C(=O)N2CCC(c3ccc(Cl)cc3)CC2)C(C)C)c1C
InChIKey: FFRUAXVVWCDMLM-HSZRJFAPSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 426.99, ALogP 5.12, HBA 2, HBD 1, PSA 49.41, QED 0.72
Compound (SMILES): Cc1cccc(C)c1C(=O)N[C@@H](C(=O)N1CCC(c2ccc(Cl)cc2)CC1)C(C)C
InChIKey: AALMJZSDFHYBPE-HSZRJFAPSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 426.99, ALogP 5.12, HBA 2, HBD 1, PSA 49.41, QED 0.72
Compound (SMILES): CC(C)C(NC(=O)c1ccc2ccccc2c1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: OGQOMMFGBZFBQS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 448.99, ALogP 5.65, HBA 2, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): CC(C)C(NC(=O)Cc1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: NTQWFDUPBRGKKM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 412.96, ALogP 4.43, HBA 2, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): CC(C)C(NC(=O)CCc1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: GDLQCOGSRCDHHZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 426.99, ALogP 4.82, HBA 2, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): CC(C)[C@@H](NC(=O)CCCc1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: YWXKDEOQMVLKHV-RUZDIDTESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 441.02, ALogP 5.21, HBA 2, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): CC(C)C(NC(=O)Oc1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: UMHMCUNSKUAZNW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 414.93, ALogP 4.86, HBA 3, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): CC(C)C(NC(=O)OCc1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: BCFONTUUOIKYSL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 1077 nM (pChEMBL 5.96999979019165)
Descriptors: MW 428.96, ALogP 5, HBA 3, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): CC(C)C(NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: BIPXLWDKRNNXHX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 449.02, ALogP 4.19, HBA 3, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): CC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: RJNCQVNJJVUHAL-OAQYLSRUSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 413.95, ALogP 4.89, HBA 2, HBD 2, PSA 61.44, QED 0.73
Compound (SMILES): CC(C)[C@@H](NC(=O)NCc1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: WSZNTDMKYPKCLW-JOCHJYFZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 427.98, ALogP 4.57, HBA 2, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): CC(C)[C@@H](NC(=O)NCCc1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: DKCQJLZFCPQSPK-HSZRJFAPSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 442, ALogP 4.61, HBA 2, HBD 2, PSA 61.44, QED 0.66
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: TYQNFWIJWOXJPV-NRFANRHFSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 14930 nM (pChEMBL 4.829999923706055)
Descriptors: MW 398.93, ALogP 4.5, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CC[C@@H](NC(=O)CC(C)C)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: BIQLSSARYGLMJF-GOSISDBHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 364.92, ALogP 3.99, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CC(C)CC(=O)N[C@@H](C(=O)N1CCC(c2ccc(Cl)cc2)CC1)C(C)C
InChIKey: QDAXOGLOHFQKLR-HXUWFJFHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 378.94, ALogP 4.23, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: GTLNKVSEDJRKCO-IIBYNOLFSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 392.97, ALogP 4.62, HBA 2, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): CC[C@@H](NC(=O)c1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: PXKZQMZYUXDERS-HXUWFJFHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 384.91, ALogP 4.25, HBA 2, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: TYQNFWIJWOXJPV-OAQYLSRUSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to human CCR1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 398.93, ALogP 4.5, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CC(C)C(NC(=O)OCc1ccccc1)C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: SXYCZGAPAXCYEA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 444.96, ALogP 4.1, HBA 4, HBD 2, PSA 78.87, QED 0.7
Compound (SMILES): CC(C)C(NC(=O)c1ccccc1)C(=O)N1CCC(O)(c2ccc(F)cc2)CC1
InChIKey: UOXPTNGUNWLGMI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 398.48, ALogP 3.09, HBA 3, HBD 2, PSA 69.64, QED 0.81
Compound (SMILES): CC(C)C(NC(=O)c1ccccc1)C(=O)N1CCC(O)(c2ccc(Br)cc2)CC1
InChIKey: KFFUBLDRPVYLGQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 459.38, ALogP 3.71, HBA 3, HBD 2, PSA 69.64, QED 0.72
Compound (SMILES): CC(C)C(NC(=O)c1ccccc1)C(=O)N1CC=C(c2ccc(Cl)cc2)CC1
InChIKey: DWQSNRURQWAIAX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 396.92, ALogP 4.41, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CC(C)C(NC(=O)c1ccccc1)C(=O)N1CCC(c2ccc(F)cc2)CC1
InChIKey: KSPBYVNPXUIKTK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 382.48, ALogP 3.99, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CC(C)C(NC(=O)c1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: TYQNFWIJWOXJPV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 398.93, ALogP 4.5, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CC(C)C(NC(=O)c1ccccc1)C(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: SIPFGQYBFGYOIK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 399.92, ALogP 3.44, HBA 3, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): CC(C)C(NC(=O)c1ccccc1)C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: RSGRBWLLFTXSRB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 434.37, ALogP 4.1, HBA 3, HBD 1, PSA 52.65, QED 0.77
Compound (SMILES): CC(C)C(=O)NC(C(=O)N1CCC(c2ccc(Cl)cc2)CC1)C(C)C
InChIKey: BLASTQMPHSPAPH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 364.92, ALogP 3.84, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CCCC(NC(=O)c1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: JSCHKZOSJKQCNC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 398.93, ALogP 4.64, HBA 2, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): CC(C)CC(NC(=O)c1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: XBOPKNKBGDXPOY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 412.96, ALogP 4.89, HBA 2, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): CC(C)(C)C(NC(=O)c1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: UAUVXYFYOWXQKG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 412.96, ALogP 4.89, HBA 2, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): CCCC(NC(=O)c1ccccc1C)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: NJPSQBCGFDMLNA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 412.96, ALogP 4.95, HBA 2, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): Cc1ccccc1C(=O)NC(C(=O)N1CCC(c2ccc(Cl)cc2)CC1)C(C)C
InChIKey: XARMZAVQMJMYJM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 412.96, ALogP 4.81, HBA 2, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): Cc1ccccc1C(=O)NC(CC(C)C)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: SNOXZWTVZITNDR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 426.99, ALogP 5.2, HBA 2, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): Cc1ccccc1C(=O)NC(C(=O)N1CCC(c2ccc(Cl)cc2)CC1)C(C)(C)C
InChIKey: JDINXGAGMZNXJB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 426.99, ALogP 5.2, HBA 2, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): CCCC(NC(=O)c1ccc2ccccc2c1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: HJEJGZGXMRYDDF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 448.99, ALogP 5.8, HBA 2, HBD 1, PSA 49.41, QED 0.52
Compound (SMILES): CC(O)C(NC(=O)c1ccccc1)C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: MHSFVICTYLVXTC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 2832 nM (pChEMBL 5.550000190734863)
Descriptors: MW 416.91, ALogP 2.33, HBA 4, HBD 3, PSA 89.87, QED 0.7
Compound (SMILES): C/C=C(/NC(=O)c1ccccc1)C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: XJJHHILXHFZEEP-FQJNFEMKSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 398.89, ALogP 3.48, HBA 3, HBD 2, PSA 69.64, QED 0.77
Compound (SMILES): CC(C)C(NC(=O)c1ccccc1)C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: DMJAZWLPFLIXLF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 414.93, ALogP 3.6, HBA 3, HBD 2, PSA 69.64, QED 0.78
Compound (SMILES): CCCC(NC(=O)c1ccccc1)C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: RXXLADDTCRLFRA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 414.93, ALogP 3.75, HBA 3, HBD 2, PSA 69.64, QED 0.76
Compound (SMILES): CC(C)CC(NC(=O)c1ccccc1)C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: AMYMXOZDTLBQEV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 428.96, ALogP 3.99, HBA 3, HBD 2, PSA 69.64, QED 0.73
Compound (SMILES): CSCCC(NC(=O)c1ccccc1)C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: WRSQLCTWJSBKIA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 447, ALogP 3.7, HBA 4, HBD 2, PSA 69.64, QED 0.68
Compound (SMILES): CCCCCn1c(=O)c(C(=O)Nc2ccc(N)cc2)c(O)c2ccccc21
InChIKey: KEQIFXOPGYUOTD-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase expressed in Escherichia coli incubated for 1 hr by spectrophotometry
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 365.43, ALogP 3.73, HBA 5, HBD 3, PSA 97.35, QED 0.46
Compound (SMILES): O=C(CC1S/C(=N\N=C\c2ccccc2O)N=C1O)Nc1cccc(C(F)(F)F)c1
InChIKey: OBVIGUGYWMTZGZ-AUEPDCJTSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase expressed in Escherichia coli incubated for 1 hr using varying dUMP levels by spectrophotometry based Lineweaver-Burk method
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 436.42, ALogP 4.2, HBA 5, HBD 3, PSA 106.64, QED 0.48
Compound (SMILES): O=S(=O)(F)CCCCCCCc1ccccc1OCc1ccccc1
InChIKey: YYBWQSNREKYEIW-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human hexahistidine-tagged MGL expressed in Escherichia coli using AHMMCE as substrate after 15 mins by medium throughput fluorescent assay
Measurement: IC50 = 116.1 nM (pChEMBL 6.929999828338623)
Descriptors: MW 364.48, ALogP 5.06, HBA 3, HBD 0, PSA 43.37, QED 0.41
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(Br)c2cccnc2c1NCCCNc1c(C(=O)NCc2ccc(F)cc2)nc(Br)c2cccnc12
InChIKey: VSYDWHQBHWLBKI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 790.47, ALogP 7.15, HBA 8, HBD 4, PSA 133.82, QED 0.08
Compound (SMILES): NCCNc1c(C(=O)NCc2ccc(F)cc2)nc(Br)c2cccnc12
InChIKey: QMQNGISQWSWZQW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.27, ALogP 2.83, HBA 5, HBD 3, PSA 92.93, QED 0.54
Compound (SMILES): CS(=O)(=O)NCCCN(c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12)S(C)(=O)=O
InChIKey: KCNUMPOGJWZJBY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 525.58, ALogP 1.11, HBA 8, HBD 3, PSA 158.66, QED 0.33
Compound (SMILES): CS(=O)(=O)NCCCCCCN(c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12)S(C)(=O)=O
InChIKey: RPYHKKMSFRFJJY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 567.67, ALogP 2.28, HBA 8, HBD 3, PSA 158.66, QED 0.27
Compound (SMILES): O=CNCCCCCCNc1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12
InChIKey: GFAUOHVOSIKURI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 439.49, ALogP 3.12, HBA 6, HBD 4, PSA 116.24, QED 0.25
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(NCCc2c[nH]c3ccccc23)c2cccnc2c1O
InChIKey: DEEQJHMLWWWDLS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 455.49, ALogP 4.54, HBA 5, HBD 4, PSA 102.93, QED 0.29
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(NCCO)c2cccnc2c1O
InChIKey: HJESHVHCQSBGRH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 356.36, ALogP 1.81, HBA 6, HBD 4, PSA 107.37, QED 0.54
Compound (SMILES): C[C@@H](CO)Nc1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12
InChIKey: ANVMGBJXXQJYER-NSHDSACASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 370.38, ALogP 2.2, HBA 6, HBD 4, PSA 107.37, QED 0.53
Compound (SMILES): C[C@H](CO)Nc1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12
InChIKey: ANVMGBJXXQJYER-LLVKDONJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 370.38, ALogP 2.2, HBA 6, HBD 4, PSA 107.37, QED 0.53
Compound (SMILES): CNc1c(C(=O)NCc2ccc(F)cc2)nc(Br)c2cccnc12
InChIKey: BRZCYRUQOHCGHE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.23, ALogP 3.5, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(Br)c2cccnc2c1NCCO
InChIKey: GDJBPHXVVVZJCR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 419.25, ALogP 2.87, HBA 5, HBD 3, PSA 87.14, QED 0.54
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(Br)c2cccnc2c1NCc1ccccc1
InChIKey: QMGIVVCIGNQRKH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.33, ALogP 5.07, HBA 4, HBD 2, PSA 66.91, QED 0.39
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(Br)c2cccnc2c1NCc1ccc(F)cc1
InChIKey: MKJDFQGATLXXKW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.32, ALogP 5.21, HBA 4, HBD 2, PSA 66.91, QED 0.37
Compound (SMILES): NCCCNc1c(C(=O)NCc2ccc(F)cc2)nc(Br)c2cccnc12
InChIKey: INWMMBWURJRZEZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.3, ALogP 3.22, HBA 5, HBD 3, PSA 92.93, QED 0.39
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(Br)c2cccnc2c1O
InChIKey: VRVGOUHPADQNHC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 376.19, ALogP 3.17, HBA 4, HBD 2, PSA 75.11, QED 0.69
Compound (SMILES): CS(=O)(=O)Oc1c(C(=O)NCc2ccc(F)cc2)nc(Br)c2cccnc12
InChIKey: MDRUTORHFUDHFC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 454.28, ALogP 2.8, HBA 6, HBD 1, PSA 98.25, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2c(C(=O)NCc3ccc(F)cc3)nc(Br)c3cccnc23)cc1
InChIKey: SHBKPWWLFZSVLT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity using [32P]-labeled linear oligonucleotide substrate
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 530.38, ALogP 4.54, HBA 6, HBD 1, PSA 98.25, QED 0.29
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccc(F)cc21
InChIKey: KGSRYTUWXUESJK-FXBPSFAMSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 424.52, ALogP 3.73, HBA 3, HBD 3, PSA 77.23, QED 0.62
Compound (SMILES): COc1cc2ncnc(Sc3nnc(C)s3)c2cc1OC
InChIKey: RQVGFDBMONQTBC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 320.4, ALogP 2.96, HBA 8, HBD 0, PSA 70.02, QED 0.68
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1
InChIKey: DZFZXPPHBWCXPQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 445.48, ALogP 3.47, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12.Cl
InChIKey: QHPVWTJTATVJBR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2
Measurement: IC50 = 82.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 443.5, ALogP 4.42, HBA 6, HBD 2, PSA 95.7, QED 0.44
Compound (SMILES): NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: ZUTVRDMZQSHCID-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2-mediated calcium influx in HEK cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 225.19, ALogP 1.35, HBA 2, HBD 1, PSA 60.16, QED 0.78
Compound (SMILES): COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccc3[nH]ccc3c2)cc1
InChIKey: HLQZNQPLNSTBCI-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 440.54, ALogP 5.61, HBA 4, HBD 2, PSA 71.19, QED 0.52