lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)N[C@@H](CN(c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)S(C)(=O)=O)C(=O)NO
InChIKey: AJNIYVYCXZKNMP-SFHVURJKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 475.49, ALogP 3.14, HBA 6, HBD 3, PSA 107.97, QED 0.38
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@@H](NC(C)C)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: YMEMYNPRLJHTGN-LJQANCHMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 421.52, ALogP 2.43, HBA 6, HBD 3, PSA 107.97, QED 0.42
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](NC(C)C)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: YMEMYNPRLJHTGN-IBGZPJMESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 421.52, ALogP 2.43, HBA 6, HBD 3, PSA 107.97, QED 0.42
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](NCC(C)C)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: NLCRRRBETNPQLX-FQEVSTJZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 435.55, ALogP 2.67, HBA 6, HBD 3, PSA 107.97, QED 0.39
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](NC3CCCC3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: AIVGSEYFSRMFJB-NRFANRHFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 447.56, ALogP 2.96, HBA 6, HBD 3, PSA 107.97, QED 0.4
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](NCc3ccncc3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: YFEKLRQLQCUVPO-QFIPXVFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 470.55, ALogP 2.61, HBA 7, HBD 3, PSA 120.86, QED 0.31
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](NCc3cccnc3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: BAFXERACAAFQDU-QFIPXVFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 470.55, ALogP 2.61, HBA 7, HBD 3, PSA 120.86, QED 0.31
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](NCc3ccccn3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: SETBBCAYVFZDCA-QFIPXVFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 470.55, ALogP 2.61, HBA 7, HBD 3, PSA 120.86, QED 0.31
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](NCc3ccccc3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: SJARSEBFYXSCRJ-QHCPKHFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 469.56, ALogP 3.22, HBA 6, HBD 3, PSA 107.97, QED 0.31
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](N[C@H](C)c3ccccc3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: DMFDGAVDVQNWSQ-DVECYGJZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 483.59, ALogP 3.78, HBA 6, HBD 3, PSA 107.97, QED 0.3
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](N[C@@H](C)c3ccccc3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: DMFDGAVDVQNWSQ-CYFREDJKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 483.59, ALogP 3.78, HBA 6, HBD 3, PSA 107.97, QED 0.3
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](Nc3ccccc3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: JKSLNLNYDBSARV-QFIPXVFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 455.54, ALogP 3.54, HBA 6, HBD 3, PSA 107.97, QED 0.34
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](Nc3ccc(F)cc3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: OOMMMKWDYHOZLE-QFIPXVFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 473.53, ALogP 3.68, HBA 6, HBD 3, PSA 107.97, QED 0.32
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](Nc3cccc(F)c3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: RVZZCWYPKFKFQC-QFIPXVFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 473.53, ALogP 3.68, HBA 6, HBD 3, PSA 107.97, QED 0.32
Compound (SMILES): O=C(O[C@H]1CCOC1)N1CCC(CS(=O)(=O)N2CC=C(c3ccccc3)C2)(C(=O)NO)CC1
InChIKey: ODKWXUUQJAZOOR-IBGZPJMESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 479.56, ALogP 1.23, HBA 7, HBD 2, PSA 125.48, QED 0.46
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](Nc3cccc(Cl)c3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: ROZSKUGTEUMAMI-QFIPXVFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 489.98, ALogP 4.19, HBA 6, HBD 3, PSA 107.97, QED 0.31
Compound (SMILES): O=C(O[C@H]1CCOC1)N1CCC(CS(=O)(=O)N2CCC(c3ccccc3)C2)(C(=O)NO)CC1
InChIKey: AFJYAUBLMRWZHB-GGYWPGCISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 481.57, ALogP 1.32, HBA 7, HBD 2, PSA 125.48, QED 0.46
Compound (SMILES): O=C(O[C@H]1CCOC1)N1CCC(CS(=O)(=O)N2CCN(c3ccccc3)CC2)(C(=O)NO)CC1
InChIKey: JGSJEYLQTZAQRG-IBGZPJMESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 496.59, ALogP 0.65, HBA 8, HBD 2, PSA 128.72, QED 0.43
Compound (SMILES): C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)CN(C)[C@@H](C)[C@@H](O)c1ccccc1
InChIKey: BVVNIEMHJMWNCD-QMKUDKLTSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 receptor assessed as inhibition of chemotaxis in eosinophil
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 453.55, ALogP 1.8, HBA 8, HBD 4, PSA 128.43, QED 0.39
Compound (SMILES): COc1cccc(N[C@@H](CN(c2ccc(Oc3ccc(C)cc3)cc2)S(C)(=O)=O)C(=O)NO)c1
InChIKey: MXIFPAKFUUYAMN-QHCPKHFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 485.56, ALogP 3.55, HBA 7, HBD 3, PSA 117.2, QED 0.3
Compound (SMILES): O=C(O[C@H]1CCOC1)N1CCC(CS(=O)(=O)N2CC=C(c3ccccc3)CC2)(C(=O)NO)CC1
InChIKey: ZKFYETVHOLUSNG-FQEVSTJZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 493.58, ALogP 1.62, HBA 7, HBD 2, PSA 125.48, QED 0.46
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](Nc3ccc4ccccc4c3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: LVBZYMLTLOAXGK-SANMLTNESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 505.6, ALogP 4.69, HBA 6, HBD 3, PSA 107.97, QED 0.22
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](NC(C)C)C(=O)O)S(C)(=O)=O)cc2)cc1
InChIKey: SKTKKGJWKRRVNC-IBGZPJMESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.5, ALogP 3, HBA 5, HBD 2, PSA 95.94, QED 0.66
Compound (SMILES): O=C(O[C@H]1CCOC1)N1CCC(CS(=O)(=O)N2CCC(c3ccccc3)CC2)(C(=O)NO)CC1
InChIKey: IDSXRTDVRWTZOK-FQEVSTJZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 495.6, ALogP 1.71, HBA 7, HBD 2, PSA 125.48, QED 0.45
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](N)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: YXOSTPQOYPBEJL-INIZCTEOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 379.44, ALogP 1.39, HBA 6, HBD 3, PSA 121.96, QED 0.49
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: XQWLHPWPDQSALN-HWFRFQLBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Activity at delta opioid receptor assessed as increase in calcium level in CHO cells by aequorin luminescence based calcium assay
Measurement: EC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 649.79, ALogP 2.96, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](NC(=O)C(C)C)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: HTTNNOVNWHTYRY-IBGZPJMESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 449.53, ALogP 2.2, HBA 6, HBD 3, PSA 125.04, QED 0.4
Compound (SMILES): CN(CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O)C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: GNWOYARHUGPZGJ-JBOQNHBVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]naltrindole from delta opioid receptor in rat brain membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 595.7, ALogP 1.81, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: LCSGBFCHAFMKLD-QAXCHELISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]naltrindole from delta opioid receptor in rat brain membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 623.75, ALogP 2.43, HBA 6, HBD 5, PSA 167.85, QED 0.15
Compound (SMILES): CC(C)N(C)[C@@H](CN(c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)S(C)(=O)=O)C(=O)NO
InChIKey: ADRWSFRHTJKETB-IBGZPJMESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 489.52, ALogP 3.48, HBA 6, HBD 2, PSA 99.18, QED 0.41
Compound (SMILES): CC(C)N(Cc1ccccc1)[C@@H](CN(c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)S(C)(=O)=O)C(=O)NO
InChIKey: XTJBWIGVMWHTBK-VWLOTQADSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 565.61, ALogP 5.05, HBA 6, HBD 2, PSA 99.18, QED 0.25
Compound (SMILES): CC(C)N(CCNC(=O)OCc1ccccc1)[C@@H](CN(c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)S(C)(=O)=O)C(=O)NO
InChIKey: YQDBAVJLVOFOMZ-MHZLTWQESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 652.69, ALogP 4.77, HBA 8, HBD 3, PSA 137.51, QED 0.17
Compound (SMILES): O=C(O[C@H]1CCOC1)N1CCC(CS(=O)(=O)N2CCC(c3ccccc3F)CC2)(C(=O)NO)CC1
InChIKey: JWVKYLLQNXGDRB-SFHVURJKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 513.59, ALogP 1.85, HBA 7, HBD 2, PSA 125.48, QED 0.44
Compound (SMILES): CS(=O)(=O)N(C[C@@H](C(=O)NO)N1CCOCC1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIKey: HMSHXTUFXMZOJG-IBGZPJMESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 503.5, ALogP 2.47, HBA 7, HBD 2, PSA 108.41, QED 0.42
Compound (SMILES): N#Cc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@H]3CCOC3)CC2)CC1
InChIKey: KNJSKLCAFSSXEZ-FQEVSTJZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 520.61, ALogP 1.58, HBA 8, HBD 2, PSA 149.27, QED 0.42
Compound (SMILES): C[C@@H]1CN([C@@H](CN(c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)S(C)(=O)=O)C(=O)NO)C[C@H](C)O1
InChIKey: OOPDBSPAOGDGKV-MRUHUIDDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 531.55, ALogP 3.25, HBA 7, HBD 2, PSA 108.41, QED 0.4
Compound (SMILES): CS(=O)(=O)N1CCN([C@@H](CN(c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)S(C)(=O)=O)C(=O)NO)CC1
InChIKey: SKGCSJBALNLNLA-FQEVSTJZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 580.61, ALogP 1.71, HBA 8, HBD 2, PSA 136.56, QED 0.34
Compound (SMILES): Cc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@H]3CCOC3)CC2)CC1
InChIKey: OJSMIPQPXMBSTI-FQEVSTJZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 509.63, ALogP 2.02, HBA 7, HBD 2, PSA 125.48, QED 0.44
Compound (SMILES): CC(=O)N1CCN([C@@H](CN(c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)S(C)(=O)=O)C(=O)NO)CC1
InChIKey: ZJGVSDUUDCVLEO-NRFANRHFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 544.55, ALogP 2.3, HBA 7, HBD 2, PSA 119.49, QED 0.39
Compound (SMILES): O=C(O[C@H]1CCOC1)N1CCC(CS(=O)(=O)N2CCC(c3ccccc3C(F)(F)F)CC2)(C(=O)NO)CC1
InChIKey: XDUWIWKZACXXFQ-SFHVURJKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 1036 nM (pChEMBL 5.989999771118164)
Descriptors: MW 563.6, ALogP 2.73, HBA 7, HBD 2, PSA 125.48, QED 0.4
Compound (SMILES): Cc1cc(F)ccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@H]3CCOC3)CC2)CC1
InChIKey: QVJFNCBRJKNUCE-FQEVSTJZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 527.62, ALogP 2.16, HBA 7, HBD 2, PSA 125.48, QED 0.43
Compound (SMILES): Cc1cc(C(=O)N(C)C)ccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@H]3CCOC3)CC2)CC1
InChIKey: CLQLXMUGXKTPBU-QFIPXVFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 580.7, ALogP 1.72, HBA 8, HBD 2, PSA 145.79, QED 0.37
Compound (SMILES): Cc1cc(C#N)ccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@H]3CCOC3)CC2)CC1
InChIKey: IVYQYYDKKZBNTO-NRFANRHFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 534.64, ALogP 1.89, HBA 8, HBD 2, PSA 149.27, QED 0.42
Compound (SMILES): CS(=O)(=O)N(C[C@@H](C(=O)NO)N1CCS(=O)(=O)CC1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIKey: UUKCYLIDEZGIBS-IBGZPJMESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 551.57, ALogP 1.87, HBA 8, HBD 2, PSA 133.32, QED 0.38
Compound (SMILES): N#Cc1ccc(C2CCN(S(=O)(=O)CC3(C(=O)NO)CCN(C(=O)O[C@H]4CCOC4)CC3)CC2)cc1
InChIKey: BTZCYRDTCBYYDO-NRFANRHFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 520.61, ALogP 1.58, HBA 8, HBD 2, PSA 149.27, QED 0.42
Compound (SMILES): CS(=O)(=O)N(C[C@@H](C(=O)NO)N1CCCCC1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIKey: UBYVBDDXGLCPEF-FQEVSTJZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 501.53, ALogP 3.62, HBA 6, HBD 2, PSA 99.18, QED 0.42
Compound (SMILES): CS(=O)(=O)N(C[C@@H](C(=O)NO)N1CCC(O)CC1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIKey: BHIHZVBFDJREPF-FQEVSTJZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 517.53, ALogP 2.59, HBA 7, HBD 3, PSA 119.41, QED 0.36
Compound (SMILES): Cc1cc(C2CCN(S(=O)(=O)CC3(C(=O)NO)CCN(C(=O)O[C@H]4CCOC4)CC3)CC2)cc(C)c1C#N
InChIKey: REAAGXUAXYMPTM-QFIPXVFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 548.66, ALogP 2.2, HBA 8, HBD 2, PSA 149.27, QED 0.41
Compound (SMILES): CNC(=O)C1CCN([C@@H](CN(c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)S(C)(=O)=O)C(=O)NO)CC1
InChIKey: NXDUTDHMFGWNPY-NRFANRHFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 558.58, ALogP 2.6, HBA 7, HBD 3, PSA 128.28, QED 0.32
Compound (SMILES): Cc1cc(C)cc(C2CCN(S(=O)(=O)CC3(C(=O)NO)CCN(C(=O)O[C@H]4CCOC4)CC3)CC2)c1
InChIKey: ANOPQMHOFNTJCB-QFIPXVFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 523.65, ALogP 2.33, HBA 7, HBD 2, PSA 125.48, QED 0.43
Compound (SMILES): CS(=O)(=O)N(C[C@@H](C(=O)NO)N1CCC(c2ccccc2)CC1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIKey: WHHTZGVOGIKLTQ-SANMLTNESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 577.63, ALogP 5.02, HBA 6, HBD 2, PSA 99.18, QED 0.27
Compound (SMILES): CS(=O)(=O)N(C[C@@H](C(=O)NO)N1CCN(c2ccc(Cl)cc2)CC1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIKey: GGFOVHADCXFYBC-VWLOTQADSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 613.06, ALogP 4.61, HBA 7, HBD 2, PSA 102.42, QED 0.27
Compound (SMILES): CS(=O)(=O)N(C[C@@H](C(=O)NO)N1CCOCC1)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: PYBCEKGPALJXJE-IBGZPJMESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.95, ALogP 2.1, HBA 7, HBD 2, PSA 108.41, QED 0.45
Compound (SMILES): CCc1cc(NC(=O)N[C@H](C)[C@@H](O)CN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: SGWACYVRKXWJNK-QLWBXOBMSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 receptor assessed as inhibition of chemotaxis in eosinophil
Measurement: IC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 509.63, ALogP 3.4, HBA 7, HBD 3, PSA 108.2, QED 0.41
Compound (SMILES): Cc1ccccc1N1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@H]3CCOC3)CC2)CC1
InChIKey: MQRVNMRQQSVHCA-IBGZPJMESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 510.61, ALogP 0.96, HBA 8, HBD 2, PSA 128.72, QED 0.43
Compound (SMILES): C[C@@H]1CN([C@@H](CN(c2ccc(Oc3ccc(Cl)cc3)cc2)S(C)(=O)=O)C(=O)NO)C[C@H](C)O1
InChIKey: USBYYTHGWSZFCH-MRUHUIDDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 498, ALogP 2.88, HBA 7, HBD 2, PSA 108.41, QED 0.43
Compound (SMILES): Cc1ccccc1C1=CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@H]3CCOC3)CC2)CC1
InChIKey: IMEFZFRDMGAZIZ-FQEVSTJZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 507.61, ALogP 1.93, HBA 7, HBD 2, PSA 125.48, QED 0.45
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](C(=O)NO)N3CCOCC3)S(C)(=O)=O)cc2)cc1
InChIKey: VJUDEGHVGRIZAQ-HXUWFJFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 449.53, ALogP 1.76, HBA 7, HBD 2, PSA 108.41, QED 0.47
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@@H](C(=O)NO)N3CCOCC3)S(C)(=O)=O)cc2)cc1
InChIKey: VJUDEGHVGRIZAQ-FQEVSTJZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 449.53, ALogP 1.76, HBA 7, HBD 2, PSA 108.41, QED 0.47
Compound (SMILES): Cc1cc(C#N)ccc1N1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@H]3CCOC3)CC2)CC1
InChIKey: AQXFSOLTNZQWIK-FQEVSTJZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 535.62, ALogP 0.83, HBA 9, HBD 2, PSA 152.51, QED 0.4
Compound (SMILES): Cc1cc(C#N)ccc1C1=CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@H]3CCOC3)CC2)CC1
InChIKey: XWALZJCMHMIYFN-NRFANRHFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 532.62, ALogP 1.8, HBA 8, HBD 2, PSA 149.27, QED 0.42
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@@H](C(=O)NO)N3C[C@@H](C)O[C@@H](C)C3)S(C)(=O)=O)cc2)cc1
InChIKey: QFDKCGXVQVJGKD-SVMVAKDDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 477.58, ALogP 2.54, HBA 7, HBD 2, PSA 108.41, QED 0.44
Compound (SMILES): Cc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC3(C)CCOC3)CC2)CC1
InChIKey: CTRWITLGGIGPOB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 523.65, ALogP 2.41, HBA 7, HBD 2, PSA 125.48, QED 0.43
Compound (SMILES): Cc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC3COCC3(C)C)CC2)CC1
InChIKey: VVHOXHYIVMZQIO-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 537.68, ALogP 2.65, HBA 7, HBD 2, PSA 125.48, QED 0.42
Compound (SMILES): CC(CCN1CCC2(C=Cc3ccccc32)CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CDTYHUXYWXPHSM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2b receptor
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 510.52, ALogP 6.43, HBA 2, HBD 1, PSA 32.34, QED 0.45
Compound (SMILES): C=CCC(CCN1CCC2(C=Cc3ccccc32)CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: JZRTZHMQEZPWIC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2b receptor
Measurement: IC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 536.56, ALogP 6.98, HBA 2, HBD 1, PSA 32.34, QED 0.29
Compound (SMILES): CC(C)C(CCN1CCC2(C=Cc3ccccc32)CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QBWMDSOBTUPOTG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2b receptor
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 538.58, ALogP 7.06, HBA 2, HBD 1, PSA 32.34, QED 0.38
Compound (SMILES): C[C@H]1CN(CCC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CC2)CC[C@@]12C=Cc1ccccc12
InChIKey: XLRKVUXIKLTNKO-DPGIUBORSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2b receptor
Measurement: IC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 550.59, ALogP 7.06, HBA 2, HBD 1, PSA 32.34, QED 0.37
Compound (SMILES): Cc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC3CCCC3O)CC2)CC1
InChIKey: JRYQAIVHIZIBOQ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 523.65, ALogP 2.14, HBA 7, HBD 3, PSA 136.48, QED 0.38
Compound (SMILES): C[C@H]1CN(CCC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CCC2)CC[C@@]12C=Cc1ccccc12
InChIKey: UWBHMEUINMIHQE-WKKUJDEUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2b receptor
Measurement: IC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 564.61, ALogP 7.45, HBA 2, HBD 1, PSA 32.34, QED 0.35
Compound (SMILES): C[C@H]1CN(CCC(CC2CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@]12C=Cc1ccccc12
InChIKey: STSDXEDJWCUXPS-RCKAKEGUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2b receptor
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 564.61, ALogP 7.45, HBA 2, HBD 1, PSA 32.34, QED 0.34
Compound (SMILES): Cc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC3CCNC3)CC2)CC1
InChIKey: PWJXCFJUGNPSAZ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 508.64, ALogP 1.59, HBA 7, HBD 3, PSA 128.28, QED 0.39
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(c2ccc(F)cc2)CC1)C1CC1
InChIKey: QWTVAFDNGVIQDB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2b receptor
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 530.53, ALogP 6.78, HBA 2, HBD 1, PSA 32.34, QED 0.38
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(c2ccccc2)CC1)C1CC1
InChIKey: VNMQSFGXHMQIMW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2b receptor
Measurement: IC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 512.54, ALogP 6.64, HBA 2, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): CCCC(CCN1CCC(c2ccccc2)CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: RSPBPCIHBNXMEH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2b receptor
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 514.55, ALogP 7.03, HBA 2, HBD 1, PSA 32.34, QED 0.36
Compound (SMILES): C=CCC(CCN1CCC(c2ccccc2)CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: RUKNNWQAGKCTJS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2b receptor
Measurement: IC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 512.54, ALogP 6.8, HBA 2, HBD 1, PSA 32.34, QED 0.3
Compound (SMILES): Cc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC[C@@H]3CCCN3)CC2)CC1
InChIKey: IKHATIJQVUIUCY-NRFANRHFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 522.67, ALogP 1.98, HBA 7, HBD 3, PSA 128.28, QED 0.37
Compound (SMILES): Cc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC[C@H]3CCCN3)CC2)CC1
InChIKey: IKHATIJQVUIUCY-OAQYLSRUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 522.67, ALogP 1.98, HBA 7, HBD 3, PSA 128.28, QED 0.37
Compound (SMILES): Cc1cc(C#N)ccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC[C@@H]3CCCN3)CC2)CC1
InChIKey: RMPKUSBLGZHQII-QFIPXVFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 547.68, ALogP 1.85, HBA 8, HBD 3, PSA 152.07, QED 0.35
Compound (SMILES): Cc1cc(C#N)ccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC[C@H]3CCCN3)CC2)CC1
InChIKey: RMPKUSBLGZHQII-JOCHJYFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 547.68, ALogP 1.85, HBA 8, HBD 3, PSA 152.07, QED 0.35
Compound (SMILES): Cc1cc(C#N)ccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC3CCNC3)CC2)CC1
InChIKey: GHULRYOEOZAXEG-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 533.65, ALogP 1.46, HBA 8, HBD 3, PSA 152.07, QED 0.37
Compound (SMILES): Nc1nc([C@@H](CCN2CCC(c3ccccc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: QMTYTDODWBWULC-JOCHJYFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2b receptor
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 570.6, ALogP 6.43, HBA 5, HBD 2, PSA 71.25, QED 0.31
Compound (SMILES): Cc1cc(C#N)ccc1C1=CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC[C@@H]3CCCN3)CC2)CC1
InChIKey: NUZIOEFGCJGHAK-QFIPXVFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 545.66, ALogP 1.76, HBA 8, HBD 3, PSA 152.07, QED 0.35
Compound (SMILES): Cc1cc(C#N)ccc1C1=CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC[C@H]3CCCN3)CC2)CC1
InChIKey: NUZIOEFGCJGHAK-JOCHJYFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 545.66, ALogP 1.76, HBA 8, HBD 3, PSA 152.07, QED 0.35
Compound (SMILES): N=C(N)NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccc(NC(=O)c2cccc(Br)c2)cc1
InChIKey: XWWAMKGNSKOVNS-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 516.4, ALogP 4.85, HBA 4, HBD 4, PSA 113, QED 0.22
Compound (SMILES): C/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@@H](NC(C)=O)[C@@H](C)O
InChIKey: UECJCGGTWWQBNO-NOOGLJDPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A/N1/PR/8/34 neuraminidase
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 270.33, ALogP -0.12, HBA 4, HBD 4, PSA 98.66, QED 0.52
Compound (SMILES): C/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@@H](NC(C)=O)[C@H](C)O
InChIKey: UECJCGGTWWQBNO-TYABSPEVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A/N1/PR/8/34 neuraminidase
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 270.33, ALogP -0.12, HBA 4, HBD 4, PSA 98.66, QED 0.52
Compound (SMILES): C/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@@H](NC(C)=O)[C@H](O)CC
InChIKey: AMKLTRGJKNOUNJ-ZAFQBONOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A/N1/PR/8/34 neuraminidase
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 284.36, ALogP 0.27, HBA 4, HBD 4, PSA 98.66, QED 0.52
Compound (SMILES): C/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@@H](NC(C)=O)[C@@H](O)CC
InChIKey: AMKLTRGJKNOUNJ-YBVZABDUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A/N1/PR/8/34 neuraminidase
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 284.36, ALogP 0.27, HBA 4, HBD 4, PSA 98.66, QED 0.52
Compound (SMILES): C=C[C@H](O)[C@H](NC(C)=O)[C@@H]1N[C@@H](C(=O)O)C[C@H]1/C=C\C
InChIKey: BQSFIRDLHHPRBU-YBVZABDUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A/N1/PR/8/34 neuraminidase
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 282.34, ALogP 0.05, HBA 4, HBD 4, PSA 98.66, QED 0.52
Compound (SMILES): C/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@@H](NC(C)=O)[C@H](O)CCC
InChIKey: YXHCAKPZTQMYPQ-NCCYUHJHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A/N1/PR/8/34 neuraminidase
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 298.38, ALogP 0.66, HBA 4, HBD 4, PSA 98.66, QED 0.52
Compound (SMILES): C/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@@H](NC(C)=O)[C@@H](O)CCC
InChIKey: YXHCAKPZTQMYPQ-SZUUGEOJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A/N1/PR/8/34 neuraminidase
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 298.38, ALogP 0.66, HBA 4, HBD 4, PSA 98.66, QED 0.52
Compound (SMILES): C=CC[C@@H](O)[C@H](NC(C)=O)[C@@H]1N[C@@H](C(=O)O)C[C@H]1/C=C\C
InChIKey: ZOAKLQMVBDHVRI-NCCYUHJHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A/N1/PR/8/34 neuraminidase
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 296.37, ALogP 0.44, HBA 4, HBD 4, PSA 98.66, QED 0.51
Compound (SMILES): C=CC[C@H](O)[C@H](NC(C)=O)[C@@H]1N[C@@H](C(=O)O)C[C@H]1/C=C\C
InChIKey: ZOAKLQMVBDHVRI-SZUUGEOJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A/N1/PR/8/34 neuraminidase
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 296.37, ALogP 0.44, HBA 4, HBD 4, PSA 98.66, QED 0.51
Compound (SMILES): C/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@@H](NC(C)=O)[C@H](O)CCCC
InChIKey: RQIQCFPBHCCDNJ-JYZGDKAUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A/N1/PR/8/34 neuraminidase
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 312.41, ALogP 1.05, HBA 4, HBD 4, PSA 98.66, QED 0.5
Compound (SMILES): C/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@@H](NC(C)=O)[C@@H](O)CCCC
InChIKey: RQIQCFPBHCCDNJ-FJTTXLAGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A/N1/PR/8/34 neuraminidase
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 312.41, ALogP 1.05, HBA 4, HBD 4, PSA 98.66, QED 0.5
Compound (SMILES): C=CC[C@@H](OC)[C@H](NC(C)=O)[C@@H]1N[C@@H](C(=O)O)C[C@H]1/C=C\C
InChIKey: XZTLEADSZXAUQZ-JYZGDKAUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A/N1/PR/8/34 neuraminidase
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 310.39, ALogP 1.09, HBA 4, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): C=CC[C@@H](OCC)[C@H](NC(C)=O)[C@@H]1N[C@@H](C(=O)O)C[C@H]1/C=C\C
InChIKey: OEASCAGVSJLQIC-ARBGOCEISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A/N1/PR/8/34 neuraminidase
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 324.42, ALogP 1.48, HBA 4, HBD 3, PSA 87.66, QED 0.56
Compound (SMILES): C=CCO[C@H](CC=C)[C@H](NC(C)=O)[C@@H]1N[C@@H](C(=O)O)C[C@H]1/C=C\C
InChIKey: MVXMDKOFWZTMSB-GPQGOHGBSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A/N1/PR/8/34 neuraminidase
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 336.43, ALogP 1.65, HBA 4, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): C=C[C@H](OC)[C@H](NC(C)=O)[C@@H]1N[C@@H](C(=O)O)C[C@H]1/C=C\C
InChIKey: QQWODYHYVZPHFD-GZEDSMBXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A/N1/PR/8/34 neuraminidase
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 296.37, ALogP 0.7, HBA 4, HBD 3, PSA 87.66, QED 0.6
Compound (SMILES): C=C[C@H](OCC)[C@H](NC(C)=O)[C@@H]1N[C@@H](C(=O)O)C[C@H]1/C=C\C
InChIKey: MTUBNMIALVQDQX-VOQOEAOESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A/N1/PR/8/34 neuraminidase
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 310.39, ALogP 1.09, HBA 4, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): C=CCO[C@@H](C=C)[C@H](NC(C)=O)[C@@H]1N[C@@H](C(=O)O)C[C@H]1/C=C\C
InChIKey: RPJMKEMUMDZIJM-FEWASXDYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A/N1/PR/8/34 neuraminidase
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 322.41, ALogP 1.26, HBA 4, HBD 3, PSA 87.66, QED 0.56
Compound (SMILES): C=CC[C@H](OC)[C@H](NC(C)=O)[C@@H]1N[C@@H](C(=O)O)C[C@H]1/C=C\C
InChIKey: XZTLEADSZXAUQZ-FJTTXLAGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A/N1/PR/8/34 neuraminidase
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 310.39, ALogP 1.09, HBA 4, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): C=CC[C@H](OCC)[C@H](NC(C)=O)[C@@H]1N[C@@H](C(=O)O)C[C@H]1/C=C\C
InChIKey: OEASCAGVSJLQIC-FEWASXDYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B/Memphis/3/89 neuraminidase
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 324.42, ALogP 1.48, HBA 4, HBD 3, PSA 87.66, QED 0.56
Compound (SMILES): C=CCO[C@@H](CC=C)[C@H](NC(C)=O)[C@@H]1N[C@@H](C(=O)O)C[C@H]1/C=C\C
InChIKey: MVXMDKOFWZTMSB-DQUIIJSRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B/Memphis/3/89 neuraminidase
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 336.43, ALogP 1.65, HBA 4, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): C/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@@H](NC(C)=O)[C@H]1CC=CCO1
InChIKey: CEFQDCLGNHXSIJ-DCJTVAHFSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B/Memphis/3/89 neuraminidase
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 308.38, ALogP 0.84, HBA 4, HBD 3, PSA 87.66, QED 0.66
Compound (SMILES): C/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@@H](NC(C)=O)[C@@H]1CC=CCO1
InChIKey: CEFQDCLGNHXSIJ-PZDQRNDGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B/Memphis/3/89 neuraminidase
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 308.38, ALogP 0.84, HBA 4, HBD 3, PSA 87.66, QED 0.66
Compound (SMILES): C/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@@H](NC(C)=O)[C@@H]1CCC=CCO1
InChIKey: AEUUSZMAYJYUHP-FWUTVLDPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B/Memphis/3/89 neuraminidase
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 322.41, ALogP 1.23, HBA 4, HBD 3, PSA 87.66, QED 0.66
Compound (SMILES): C/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@@H](NC(C)=O)[C@](C)(O)CCC
InChIKey: WCYSLTBUPBAFQS-DQGJSDRESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B/Memphis/3/89 neuraminidase
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 312.41, ALogP 1.05, HBA 4, HBD 4, PSA 98.66, QED 0.53
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](COC(=O)NCc2ccccc2)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
InChIKey: SOQQXXCNHAXVQA-PDKZGUECSA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in pig cortical membrane
Measurement: Ki = 2052 nM (pChEMBL 5.690000057220459)
Descriptors: MW 482.54, ALogP 2.12, HBA 10, HBD 4, PSA 143.65, QED 0.4
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](COC(=S)NCc2ccccc2)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
InChIKey: GGCZMVXIEBHMTD-PDKZGUECSA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in pig cortical membrane
Measurement: Ki = 1026 nM (pChEMBL 5.989999771118164)
Descriptors: MW 498.61, ALogP 2.28, HBA 10, HBD 4, PSA 126.58, QED 0.36
Compound (SMILES): CNC(=O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@](C)(O)[C@@H]1O
InChIKey: IQPCHXGNQWZETD-UOYMAUKRSA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in pig cortical membrane
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 440.89, ALogP 1.2, HBA 10, HBD 4, PSA 143.65, QED 0.5
Compound (SMILES): CNC(=S)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@](C)(O)[C@@H]1O
InChIKey: HRNDSWNULCAEJC-UOYMAUKRSA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in pig cortical membrane
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 456.96, ALogP 1.36, HBA 10, HBD 4, PSA 126.58, QED 0.39
Compound (SMILES): CCCNC(=O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@](C)(O)[C@@H]1O
InChIKey: DQBMXDWVUYSFGY-DPBUJNAFSA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in pig cortical membrane
Measurement: Ki = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 468.94, ALogP 1.98, HBA 10, HBD 4, PSA 143.65, QED 0.45
Compound (SMILES): CCCNC(=S)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@](C)(O)[C@@H]1O
InChIKey: UYHXBFMNMPXEII-DPBUJNAFSA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in pig cortical membrane
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 485.01, ALogP 2.14, HBA 10, HBD 4, PSA 126.58, QED 0.34
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](COC(=O)NCc2ccccc2)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: BMRVDDGTZHJXLB-OVJGHYRJSA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in pig cortical membrane
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 516.99, ALogP 2.77, HBA 10, HBD 4, PSA 143.65, QED 0.35
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](COC(=S)NCc2ccccc2)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: FFYIDMACYMMTAT-OVJGHYRJSA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in pig cortical membrane
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 533.05, ALogP 2.93, HBA 10, HBD 4, PSA 126.58, QED 0.27
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](COC(=O)NC2CCCC2)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: YJPHLIIWWKMHRA-VMEXJKBYSA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in pig cortical membrane
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 494.98, ALogP 2.51, HBA 10, HBD 4, PSA 143.65, QED 0.44
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](COC(=S)NC2CCCC2)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: IKXCMIIECVYXPF-VMEXJKBYSA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in pig cortical membrane
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 511.05, ALogP 2.68, HBA 10, HBD 4, PSA 126.58, QED 0.34
Compound (SMILES): CNC(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@](C)(O)[C@@H]1O
InChIKey: SSKJLYNTDAVNSD-RQSFBZJMSA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in pig cortical membrane
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 408.42, ALogP -0.61, HBA 11, HBD 4, PSA 152.88, QED 0.5
Compound (SMILES): CNC(=S)OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@](C)(O)[C@@H]1O
InChIKey: HHZHGQLGNCKHST-RQSFBZJMSA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in pig cortical membrane
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 424.48, ALogP -0.44, HBA 11, HBD 4, PSA 135.81, QED 0.47
Compound (SMILES): CCCNC(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@](C)(O)[C@@H]1O
InChIKey: ZGQWTKXFYWFENM-VYIFLUPWSA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in pig cortical membrane
Measurement: Ki = 3879 nM (pChEMBL 5.409999847412109)
Descriptors: MW 436.47, ALogP 0.17, HBA 11, HBD 4, PSA 152.88, QED 0.47
Compound (SMILES): CCCNC(=S)OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@](C)(O)[C@@H]1O
InChIKey: JMXZIPSOOCNSFV-VYIFLUPWSA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in pig cortical membrane
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 452.54, ALogP 0.34, HBA 11, HBD 4, PSA 135.81, QED 0.43
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](COC(=O)NCc2ccccc2)O[C@H]1n1cnc2c(N[C@@H]3CCOC3)ncnc21
InChIKey: RSXXKYNEHNYBIL-ZACNCZFRSA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in pig cortical membrane
Measurement: Ki = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 484.51, ALogP 0.96, HBA 11, HBD 4, PSA 152.88, QED 0.38
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](COC(=S)NCc2ccccc2)O[C@H]1n1cnc2c(N[C@@H]3CCOC3)ncnc21
InChIKey: PRSAGONULJGHQI-ZACNCZFRSA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in pig cortical membrane
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 500.58, ALogP 1.13, HBA 11, HBD 4, PSA 135.81, QED 0.35
Compound (SMILES): CNC(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)nc(Cl)nc32)[C@](C)(O)[C@@H]1O
InChIKey: YBQQLLKWBSKWCA-HOUWJUEGSA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in pig cortical membrane
Measurement: Ki = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 442.86, ALogP 0.05, HBA 11, HBD 4, PSA 152.88, QED 0.47
Compound (SMILES): CNC(=S)OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)nc(Cl)nc32)[C@](C)(O)[C@@H]1O
InChIKey: RYGIFFCNIBVJRY-HOUWJUEGSA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in pig cortical membrane
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 458.93, ALogP 0.21, HBA 11, HBD 4, PSA 135.81, QED 0.36