lovingscience/chembl-v37-raw-activities huggingface dataset:
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 HER2 sheddase in human BT474 cells
Measurement: IC50 = 833 nM (pChEMBL 6.079999923706055)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 577.63, ALogP 5.02, HBA 6, HBD 2, PSA 99.18, QED 0.27
Compound (SMILES): CCn1c(=O)c(-c2ccc(F)cc2)c(-c2ccncc2)c2ccccc21
InChIKey: UTJITVXBLPHLMA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 344.39, ALogP 4.89, HBA 3, HBD 0, PSA 34.89, QED 0.53
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
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: Displacement of [125I] eotaxin from human CCR3 receptor in CHO cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
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 HER2 sheddase in human BT474 cells
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
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 HER2 sheddase in human BT474 cells
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 507.61, ALogP 1.93, HBA 7, HBD 2, PSA 125.48, QED 0.45
Compound (SMILES): CC#Cn1c(=O)c(-c2ccc(F)cc2)c(-c2ccncc2)c2ccccc21
InChIKey: ILQSNDVNORHVPV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 354.38, ALogP 4.7, HBA 3, HBD 0, PSA 34.89, QED 0.49
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](C(=O)NO)N3CCOCC3)S(C)(=O)=O)cc2)cc1
InChIKey: VJUDEGHVGRIZAQ-HXUWFJFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1318 nM (pChEMBL 5.880000114440918)
Descriptors: MW 449.53, ALogP 1.76, HBA 7, HBD 2, PSA 108.41, QED 0.47
Compound (SMILES): N=C(N)NC(=O)Cn1c(-c2ccc(F)cc2)ccc1-c1cc(Cl)ccc1Cl
InChIKey: NRNSXRLCGVWJTP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 405.26, ALogP 4.28, HBA 3, HBD 3, PSA 83.9, QED 0.45
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@@H](C(=O)NO)N3CCOCC3)S(C)(=O)=O)cc2)cc1
InChIKey: VJUDEGHVGRIZAQ-FQEVSTJZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
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 HER2 sheddase in human BT474 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 535.62, ALogP 0.83, HBA 9, HBD 2, PSA 152.51, QED 0.4
Compound (SMILES): N=C(N)NC(=O)Cn1c(-c2ccc(F)cc2)ccc1-c1ccc(Oc2ccccc2)cc1
InChIKey: HMLZJVXASTZJHZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 428.47, ALogP 4.76, HBA 4, HBD 3, PSA 93.13, QED 0.31
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 HER2 sheddase in human BT474 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 477.58, ALogP 2.54, HBA 7, HBD 2, PSA 108.41, QED 0.44
Compound (SMILES): CC(=O)c1ccc(Oc2ccc(-c3ccc(-c4ccc(F)cc4)n3CC(=O)NC(=N)N)cc2)cc1
InChIKey: FKMTUIBDSLQQEC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 470.5, ALogP 4.97, HBA 5, HBD 3, PSA 110.2, QED 0.2
Compound (SMILES): Cc1ccccc1-c1c(-c2ccncc2)c2ccccc2[nH]c1=O
InChIKey: MGQQSPMZALACBL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 312.37, ALogP 4.57, HBA 2, HBD 1, PSA 45.75, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc(-c3ccc(Oc4ccccc4)cc3)n2CC(=O)NC(=N)N)cc1
InChIKey: RSPOXCNTFDTLQG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 440.5, ALogP 4.63, HBA 5, HBD 3, PSA 102.36, QED 0.29
Compound (SMILES): COc1ccc(-c2ccc(-c3ccc(Oc4ccc(C(C)=O)cc4)cc3)n2CC(=O)NC(=N)N)cc1
InChIKey: MHSOHJXWBXGXIF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 482.54, ALogP 4.84, HBA 6, HBD 3, PSA 119.43, QED 0.19
Compound (SMILES): N=C(N)NC(=O)Cn1c(-c2ccc(Oc3ccccc3)cc2)ccc1-c1ccc(C(F)(F)F)cc1
InChIKey: ZTUWEYDYTQCVKD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 478.47, ALogP 5.64, HBA 4, HBD 3, PSA 93.13, QED 0.25
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 HER2 sheddase in human BT474 cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 523.65, ALogP 2.41, HBA 7, HBD 2, PSA 125.48, QED 0.43
Compound (SMILES): CC(=O)c1ccc(Oc2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)n3CC(=O)NC(=N)N)cc2)cc1
InChIKey: UCWCVUHXRRHJSK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 520.51, ALogP 5.85, HBA 5, HBD 3, PSA 110.2, QED 0.16
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 HER2 sheddase in human BT474 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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 = 231 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 = 193 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 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 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 HER2 sheddase in human BT474 cells
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
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 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 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 HER2 sheddase in human BT474 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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 = 280 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 = 285 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 = 126 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 = 642 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 HER2 sheddase in human BT474 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
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 HER2 sheddase in human BT474 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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 HER2 sheddase in human BT474 cells
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
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 HER2 sheddase in human BT474 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
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 HER2 sheddase in human BT474 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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 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 HER2 sheddase in human BT474 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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 HER2 sheddase in human BT474 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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(-c2ccc(Oc3ccccc3)cc2)ccc1-c1csc2ccccc12
InChIKey: PLFXILQDWFKCHD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 466.57, ALogP 5.84, HBA 5, HBD 3, PSA 93.13, QED 0.22
Compound (SMILES): N=C(N)NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIKey: DPKFBIMPAQFLPJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 506.39, ALogP 5.39, HBA 4, HBD 4, PSA 113, QED 0.21
Compound (SMILES): N=C(N)NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccc(NC(=O)c2cccc(Br)c2)cc1
InChIKey: XWWAMKGNSKOVNS-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 516.4, ALogP 4.85, HBA 4, HBD 4, PSA 113, QED 0.22
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(-c3ccc(-c4ccccc4)n3CC(=O)NC(=N)N)cc2)c1
InChIKey: MDOSRCPRSHWNNO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 467.53, ALogP 4.09, HBA 5, HBD 4, PSA 122.23, QED 0.24
Compound (SMILES): N=C(N)NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccc(NC(=O)c2ccc(Br)cc2)cc1
InChIKey: KOWPCEPSFLEGHR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 516.4, ALogP 4.85, HBA 4, HBD 4, PSA 113, QED 0.22
Compound (SMILES): CCOc1ccc(-c2ccc(-c3ccccc3)n2CC(=O)NC(=N)N)cc1
InChIKey: GEORIOZJENXUBF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 362.43, ALogP 3.23, HBA 4, HBD 3, PSA 93.13, QED 0.46
Compound (SMILES): C=CCOc1ccc(-c2ccc(-c3ccccc3)n2CC(=O)NC(=N)N)cc1
InChIKey: FJXMECHSMZCEED-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 374.44, ALogP 3.4, HBA 4, HBD 3, PSA 93.13, QED 0.34
Compound (SMILES): N#CCCCOc1ccc(-c2ccc(-c3ccccc3)n2CC(=O)NC(=N)N)cc1
InChIKey: LAFCUBAFDJYFOY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 401.47, ALogP 3.51, HBA 5, HBD 3, PSA 116.92, QED 0.3
Compound (SMILES): CCCCOc1ccc(-c2ccc(-c3ccccc3)n2CC(=O)NC(=N)N)cc1
InChIKey: QBAHHCMTVBPZBT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 390.49, ALogP 4.01, HBA 4, HBD 3, PSA 93.13, QED 0.31
Compound (SMILES): N#Cc1ccc(COc2ccc(-c3ccc(-c4ccccc4)n3CC(=O)NC(=N)N)cc2)cc1
InChIKey: ADLPXDDRQKBSPD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 449.51, ALogP 4.28, HBA 5, HBD 3, PSA 116.92, QED 0.29
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 B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B/Memphis/3/89 neuraminidase
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
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 B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B/Memphis/3/89 neuraminidase
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
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 B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B/Memphis/3/89 neuraminidase
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
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 B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B/Memphis/3/89 neuraminidase
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
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-ZAFQBONOSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 282.34, ALogP 0.05, 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 B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B/Memphis/3/89 neuraminidase
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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 B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B/Memphis/3/89 neuraminidase
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
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 B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B/Memphis/3/89 neuraminidase
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
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 B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B/Memphis/3/89 neuraminidase
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
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 B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B/Memphis/3/89 neuraminidase
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
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 B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B/Memphis/3/89 neuraminidase
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
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 B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B/Memphis/3/89 neuraminidase
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
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 B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B/Memphis/3/89 neuraminidase
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
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 B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B/Memphis/3/89 neuraminidase
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
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 B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B/Memphis/3/89 neuraminidase
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
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 B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B/Memphis/3/89 neuraminidase
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
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 B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B/Memphis/3/89 neuraminidase
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
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 B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B/Memphis/3/89 neuraminidase
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
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 B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B/Memphis/3/89 neuraminidase
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
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 A virus
UniProt: B4URF0
Assay: Inhibition of influenza A/N1/PR/8/34 neuraminidase
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
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 A virus
UniProt: B4URF0
Assay: Inhibition of influenza A/N1/PR/8/34 neuraminidase
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
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 A virus
UniProt: B4URF0
Assay: Inhibition of influenza A/N1/PR/8/34 neuraminidase
Measurement: Ki = 56 nM (pChEMBL 7.25)
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 A virus
UniProt: B4URF0
Assay: Inhibition of influenza A/N1/PR/8/34 neuraminidase
Measurement: Ki = 180 nM (pChEMBL 6.75)
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 A virus
UniProt: B4URF0
Assay: Inhibition of influenza A/N1/PR/8/34 neuraminidase
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
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 A virus
UniProt: B4URF0
Assay: Inhibition of influenza A/N1/PR/8/34 neuraminidase
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
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: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in bovine cortical membrane
Measurement: Ki = 538 nM (pChEMBL 6.269999980926514)
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: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in bovine cortical membrane
Measurement: Ki = 457 nM (pChEMBL 6.340000152587891)
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: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in bovine cortical membrane
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
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: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in bovine cortical membrane
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
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: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in bovine cortical membrane
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
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: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in bovine cortical membrane
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
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: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in bovine cortical membrane
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
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: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in bovine cortical membrane
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
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: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in bovine cortical membrane
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
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: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in bovine cortical membrane
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
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: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in bovine cortical membrane
Measurement: Ki = 923 nM (pChEMBL 6.039999961853027)
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: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in bovine cortical membrane
Measurement: Ki = 615 nM (pChEMBL 6.210000038146973)
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: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in bovine cortical membrane
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
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: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in bovine cortical membrane
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
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: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in bovine cortical membrane
Measurement: Ki = 2308 nM (pChEMBL 5.639999866485596)
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: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in bovine cortical membrane
Measurement: Ki = 2703 nM (pChEMBL 5.570000171661377)
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: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in bovine cortical membrane
Measurement: Ki = 769 nM (pChEMBL 6.110000133514404)
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: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in bovine cortical membrane
Measurement: Ki = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 458.93, ALogP 0.21, HBA 11, HBD 4, PSA 135.81, QED 0.36
Compound (SMILES): CCCNC(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)nc(Cl)nc32)[C@](C)(O)[C@@H]1O
InChIKey: NFUWRCATIXKGHQ-DIDGMBCJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in bovine cortical membrane
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 470.91, ALogP 0.83, HBA 11, HBD 4, PSA 152.88, QED 0.43
Compound (SMILES): CCCNC(=S)OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)nc(Cl)nc32)[C@](C)(O)[C@@H]1O
InChIKey: ZFTMOVFPLONUAZ-DIDGMBCJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in bovine cortical membrane
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 486.98, ALogP 0.99, HBA 11, HBD 4, PSA 135.81, QED 0.33
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](COC(=O)NCc2ccccc2)O[C@H]1n1cnc2c(N[C@@H]3CCOC3)nc(Cl)nc21
InChIKey: VLTANQSLGSJYEI-KOZJHOLOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in bovine cortical membrane
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 518.96, ALogP 1.62, HBA 11, HBD 4, PSA 152.88, QED 0.34
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](COC(=S)NCc2ccccc2)O[C@H]1n1cnc2c(N[C@@H]3CCOC3)nc(Cl)nc21
InChIKey: OYNHYGRSQZDDGV-KOZJHOLOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in bovine cortical membrane
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 535.03, ALogP 1.78, HBA 11, HBD 4, PSA 135.81, QED 0.26
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](COC(=O)NC2CCCC2)O[C@H]1n1cnc2c(N[C@@H]3CCOC3)nc(Cl)nc21
InChIKey: YOFDOEZAILSMJI-RDHYOHSBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in bovine cortical membrane
Measurement: Ki = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 496.95, ALogP 1.36, HBA 11, HBD 4, PSA 152.88, QED 0.43
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](COC(=S)NC2CCCC2)O[C@H]1n1cnc2c(N[C@@H]3CCOC3)nc(Cl)nc21
InChIKey: QQABXBMXBMRMEY-RDHYOHSBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in bovine cortical membrane
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 513.02, ALogP 1.52, HBA 11, HBD 4, PSA 135.81, QED 0.33
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
InChIKey: BVOLJUDYJILMMW-QTDMDRALSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibitory activity at Adenosine A1 receptor by inhibition of [3H]CHA binding to bovine brain cortical membranes.
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 349.39, ALogP 0.18, HBA 9, HBD 4, PSA 125.55, QED 0.62
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: MMPAUXMIDJWGFO-ROMFRFKVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptors of bovine cortical membranes
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 383.84, ALogP 0.84, HBA 9, HBD 4, PSA 125.55, QED 0.57
Compound (SMILES): COc1ccc(CCNC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIKey: YJVKOFLUBFQEDK-VQHVLOKHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.46, ALogP 3.1, HBA 6, HBD 1, PSA 75.25, QED 0.62
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCc2ccc(OC)c(OC)c2)cc1
InChIKey: QGOKHJLXPOTHNJ-YRNVUSSQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 341.41, ALogP 3.08, HBA 4, HBD 1, PSA 56.79, QED 0.75
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N[C@@H]3CCOC3)ncnc21
InChIKey: BPEIIXZHZSYVFH-LVSZHXFLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 351.36, ALogP -0.97, HBA 10, HBD 4, PSA 134.78, QED 0.55
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: XEAJNSCYKKKRRS-KWGHVAAJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1.87 nM (pChEMBL 8.729999542236328)
Descriptors: MW 371.78, ALogP -0.71, HBA 10, HBD 4, PSA 134.78, QED 0.51
Compound (SMILES): COc1cccc(/C=C/C(=O)NCCc2ccc(OC)c(OC)c2)c1
InChIKey: GHKVRIJMBALLCZ-CSKARUKUSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 341.41, ALogP 3.08, HBA 4, HBD 1, PSA 56.79, QED 0.75
Compound (SMILES): O=C(Nc1cc2ccccc2oc1=O)c1ccccc1
InChIKey: RXHSXTPNFVSJKM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 265.27, ALogP 3.05, HBA 3, HBD 1, PSA 59.31, QED 0.72
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N[C@@H]3CCOC3)nc(Cl)nc21
InChIKey: PKAKDOUFCOQHOJ-RAPCHXAISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 385.81, ALogP -0.32, HBA 10, HBD 4, PSA 134.78, QED 0.52
Compound (SMILES): Cc1ccnc(CNC(=O)Cc2c(C)ccn(NS(=O)(=O)c3c(C)cccc3Cl)c2=O)c1F
InChIKey: RYODEAJXTBKVDL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 > 44400 nM (pChEMBL 4.353000164031982)
Descriptors: MW 492.96, ALogP 2.75, HBA 6, HBD 2, PSA 110.16, QED 0.53
Compound (SMILES): Cc1ccnc(CNC(=O)Cc2c(C)ccn(NS(=O)(=O)c3ccccc3S(C)(=O)=O)c2=O)c1F
InChIKey: SLDWMBUXVXPDJD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 > 44400 nM (pChEMBL 4.353000164031982)
Descriptors: MW 522.58, ALogP 1.19, HBA 8, HBD 2, PSA 144.3, QED 0.45
Compound (SMILES): Cc1ccnc(CNC(=O)Cc2c(C)ccn(NCCc3cc(Cl)ccc3F)c2=O)c1F
InChIKey: ZSOPUPVHVPYPGI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 > 44400 nM (pChEMBL 4.353000164031982)
Descriptors: MW 460.91, ALogP 3.44, HBA 5, HBD 2, PSA 76.02, QED 0.54
Compound (SMILES): CCCc1ccc(S(=O)(=O)Nn2ccc(C)c(CC(=O)NCc3nccc(C)c3F)c2=O)cc1
InChIKey: OOIFAGMEONPDRY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 > 44400 nM (pChEMBL 4.353000164031982)
Descriptors: MW 486.57, ALogP 2.74, HBA 6, HBD 2, PSA 110.16, QED 0.48
Compound (SMILES): C=CCN1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c(OC)ccc(c23)C1
InChIKey: BQESVZIPHFRYNG-QOKNQOGYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 313.4, ALogP 2.41, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): C=C(C)CN1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c(OC)ccc(c23)C1
InChIKey: FEKQBPRIVQKBRM-KNBMTAEXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 327.42, ALogP 2.8, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): CN1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)OC(C)(C)C)CNc2ccccc21
InChIKey: SPINQJOFLQZDMN-RTBURBONSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 sodium channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 456.52, ALogP 2.83, HBA 5, HBD 3, PSA 99.77, QED 0.64
Compound (SMILES): CN1C[C@@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)OC(C)(C)C)C(=O)N(C)c2ccccc21
InChIKey: BDTKEHDYWBVMLD-RTBURBONSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 sodium channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 470.55, ALogP 2.86, HBA 5, HBD 2, PSA 90.98, QED 0.7
Compound (SMILES): CN1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)OC(C)(C)C)CN(CC(F)(F)F)c2ccccc21
InChIKey: TXPYGHIWWSHOPO-RTBURBONSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 sodium channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 538.54, ALogP 3.79, HBA 5, HBD 2, PSA 90.98, QED 0.55
Compound (SMILES): CN1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)OC(C)(C)C)CN(CC2CC2)c2ccccc21
InChIKey: BMPKCLXVJIFQPK-FGZHOGPDSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 sodium channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 510.61, ALogP 3.64, HBA 5, HBD 2, PSA 90.98, QED 0.59
Compound (SMILES): CN1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)OC(C)(C)C)CN(CC2CCC2)c2ccccc21
InChIKey: YEPYJCGQGXMMOS-DHIUTWEWSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 sodium channel expressed in HEK293 cells by FRET assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 524.64, ALogP 4.03, HBA 5, HBD 2, PSA 90.98, QED 0.57