lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N.N.Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1
InChIKey: OOKVOYTVVUNTHY-FVALZTRZSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in human 1321N1 cells assessed as inhibition of UDP-glucose-induced [35S]GTPgammaS binding after 30 mins by rapid filtration assay
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 445.65, ALogP -0.06, HBA 10, HBD 5, PSA 212.37, QED 0.29
Compound (SMILES): CC(C)[C@@H]1CCC(=O)N(C2CCCCC2)CCc2cccc(c2)Oc2ccc3c(c2)CN1C(N)=N3
InChIKey: SQPMZLUNHQTZMU-MHZLTWQESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta (1-40) production
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 474.65, ALogP 5.76, HBA 5, HBD 1, PSA 71.16, QED 0.6
Compound (SMILES): NC1=Nc2ccc3cc2CN1[C@H](C1CCCCC1)CCC(=O)N(C1CCOCC1)CCc1cccc(c1)O3
InChIKey: PROUJCWGYDRETF-LJAQVGFWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 516.69, ALogP 5.53, HBA 6, HBD 1, PSA 80.39, QED 0.57
Compound (SMILES): CC(C)[C@@H]1CCC(=O)N(C2CCOCC2)CCc2cccc(c2)Oc2ccc3c(c2)CN1C(N)=N3
InChIKey: CZQZNFXHNVMBQY-SANMLTNESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 476.62, ALogP 4.61, HBA 6, HBD 1, PSA 80.39, QED 0.68
Compound (SMILES): NC1=Nc2ccc3cc2CN1[C@H](C1CCCCC1)CCC(=O)N([C@H]1CC[C@@H](C(=O)O)CC1)CCc1cccc(c1)O3
InChIKey: ZNEWKHBAQIYKKP-KIBIPHAFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 558.72, ALogP 6, HBA 6, HBD 2, PSA 108.46, QED 0.48
Compound (SMILES): NC1=Nc2ccc3cc2CN1[C@H](C1CCCCC1)CCC(=O)N([C@H]1CC[C@H](C(=O)O)CC1)CCc1cccc(c1)O3
InChIKey: ZNEWKHBAQIYKKP-QECWJDIYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 558.72, ALogP 6, HBA 6, HBD 2, PSA 108.46, QED 0.48
Compound (SMILES): Fc1ccc(Nc2ncnc3[nH]c(CCc4ccccc4)cc23)cc1C(F)(F)F
InChIKey: XYZHMUBWCKVNFD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 400.38, ALogP 5.64, HBA 3, HBD 2, PSA 53.6, QED 0.43
Compound (SMILES): Fc1cc(Cl)ccc1Nc1ncnc2[nH]c(CCc3ccccc3)cc12
InChIKey: OLTGDTOUJBNHPA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 366.83, ALogP 5.28, HBA 3, HBD 2, PSA 53.6, QED 0.5
Compound (SMILES): CCOC(=O)C1(C(C)=O)Cc2ccc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc2C1
InChIKey: MHEQZALMUWNYOD-RECUOTGHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 502.65, ALogP 5.37, HBA 5, HBD 2, PSA 83.83, QED 0.43
Compound (SMILES): CCOC(=O)C1(C#N)Cc2ccc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc2C1
InChIKey: VHDBCHPCPSSSIK-IXMNQFGQSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transactivation of human ERbeta expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 485.62, ALogP 5.31, HBA 5, HBD 2, PSA 90.55, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N2Cc3ccc([C@]4(O)CC[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@@]54C)cc3C2)cc1
InChIKey: UVDRINLTAKNYIE-UZGUBXJASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 341.19 nM (pChEMBL 6.46999979019165)
Descriptors: MW 543.73, ALogP 6.15, HBA 4, HBD 2, PSA 77.84, QED 0.42
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1ccc2c(c1)COC2
InChIKey: JWBDNWNLHQUHKB-PUHDZGQXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 74.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 390.52, ALogP 5.17, HBA 3, HBD 2, PSA 49.69, QED 0.71
Compound (SMILES): CCc1ccc(OCC2CN(c3ccccc3)C(=O)O2)cc1
InChIKey: CKNJDYZHRNCGNV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 297.35, ALogP 3.65, HBA 3, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): CC(C)c1ccccc1OCC1CN(c2ccccc2)C(=O)O1
InChIKey: BXAKGDOWQZLGRA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.38, ALogP 4.21, HBA 3, HBD 0, PSA 38.77, QED 0.83
Compound (SMILES): CC(C)c1cccc(OCC2CN(c3ccccc3)C(=O)O2)c1
InChIKey: ZECGWTJFMJGWGL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 311.38, ALogP 4.21, HBA 3, HBD 0, PSA 38.77, QED 0.83
Compound (SMILES): CC(C)c1ccc(OCC2CN(c3ccccc3)C(=O)O2)cc1
InChIKey: RANFDSQQLNBMJN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 311.38, ALogP 4.21, HBA 3, HBD 0, PSA 38.77, QED 0.83
Compound (SMILES): CC(C)(C)c1cccc(OCC2CN(c3ccccc3)C(=O)O2)c1
InChIKey: MBUPZOYXYDXALG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 325.41, ALogP 4.39, HBA 3, HBD 0, PSA 38.77, QED 0.84
Compound (SMILES): CC(C)(C)c1ccc(OCC2CN(c3ccccc3)C(=O)O2)cc1
InChIKey: AUWQGNKAKYHFEN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 325.41, ALogP 4.39, HBA 3, HBD 0, PSA 38.77, QED 0.84
Compound (SMILES): CCSC[C@@H]1C[C@](O)(c2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccc(Cl)cc2)O1
InChIKey: SSSTXMLNHBBEBR-CQJMVLFOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2a formation after 20 mins by Ellman's method
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 439.02, ALogP 6.59, HBA 3, HBD 1, PSA 29.46, QED 0.47
Compound (SMILES): N#CSC[C@@H]1C[C@](O)(c2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccc(Cl)cc2)O1
InChIKey: XTFRSVRWDKFVGA-QORCZRPOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2a formation after 20 mins by Ellman's method
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 435.98, ALogP 6.06, HBA 4, HBD 1, PSA 53.25, QED 0.49
Compound (SMILES): CCSC[C@@H]1C[C@](O)(c2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccc(Br)cc2)O1
InChIKey: GJKDCSBFEHBUOJ-CQJMVLFOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2a formation after 20 mins by Ellman's method
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 483.47, ALogP 6.7, HBA 3, HBD 1, PSA 29.46, QED 0.42
Compound (SMILES): N#CSC[C@@H]1C[C@](O)(c2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccc(Br)cc2)O1
InChIKey: VAARSVSQTNZNIE-QORCZRPOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as inhibition of PGF2a formation after 20 mins by Ellman's method
Measurement: IC50 = 4.03 nM (pChEMBL 8.390000343322754)
Descriptors: MW 480.43, ALogP 6.16, HBA 4, HBD 1, PSA 53.25, QED 0.44
Compound (SMILES): Nc1ccc(-c2ccoc2)cc1NC(=O)c1ccccc1
InChIKey: MHJRDSWPLXKJLI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 24 hrs followed by 1 hr reaction with substrate by protease coupled end-point assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 278.31, ALogP 3.78, HBA 3, HBD 2, PSA 68.26, QED 0.72
Compound (SMILES): Nc1ccc(-c2ccncc2)cc1NC(=O)c1ccccc1
InChIKey: HVVKXFHTJQLADE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 24 hrs followed by 1 hr reaction with substrate by protease coupled end-point assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 289.34, ALogP 3.58, HBA 3, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): COc1ccc(-c2ccc(N)c(NC(=O)c3ccccc3)c2)cc1
InChIKey: YOKIWEOZLFOUFK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 24 hrs followed by 1 hr reaction with substrate by protease coupled end-point assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 318.38, ALogP 4.2, HBA 3, HBD 2, PSA 64.35, QED 0.71
Compound (SMILES): CC(=O)c1ccc(-c2ccc(N)c(NC(=O)c3ccccc3)c2)cc1
InChIKey: NWHQDZJUELCUHQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 24 hrs followed by 1 hr reaction with substrate by protease coupled end-point assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 330.39, ALogP 4.39, HBA 3, HBD 2, PSA 72.19, QED 0.55
Compound (SMILES): Nc1ccc(-c2ccco2)cc1NC(=O)c1ccccc1
InChIKey: POPIQEQSLAJUGU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 24 hrs followed by 1 hr reaction with substrate by protease coupled end-point assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 278.31, ALogP 3.78, HBA 3, HBD 2, PSA 68.26, QED 0.72
Compound (SMILES): Cc1cccc(-c2ccc(N)c(NC(=O)c3ccccc3)c2)c1
InChIKey: VPXVDXWJQKJAAI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 24 hrs followed by 1 hr reaction with substrate by protease coupled end-point assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 302.38, ALogP 4.5, HBA 2, HBD 2, PSA 55.12, QED 0.7
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.N.N.N.N
InChIKey: QWVJQHGXTYBADX-WHEJUCFXSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in human 1321N1 cells assessed as inhibition of UDP-glucose-induced [35S]GTPgammaS binding after 30 mins by rapid filtration assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 521.21, ALogP -1.17, HBA 14, HBD 7, PSA 265.14, QED 0.19
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.N.N.N.N
InChIKey: WUAFZHKHKNPRCP-KWIZKVQNSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of [35S]GTPgammaS binding after 30 mins by rapid filtration assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 555.65, ALogP -0.52, HBA 14, HBD 7, PSA 265.14, QED 0.15
Compound (SMILES): N.N.N.N.Nc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: WZEZLTFBDDXDIH-YCLZTDOVSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of [35S]GTPgammaS binding after 30 mins by rapid filtration assay
Measurement: EC50 = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 607.3, ALogP -0.23, HBA 14, HBD 7, PSA 279.13, QED 0.13
Compound (SMILES): CNc1nc(Cl)cc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.N.N.N.N
InChIKey: VVFUHJSSVPRLJU-VBWYGNJBSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of [35S]GTPgammaS binding after 30 mins by rapid filtration assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 554.67, ALogP 0.09, HBA 13, HBD 7, PSA 252.25, QED 0.16
Compound (SMILES): NC1=Nc2cc(F)c3cc2CN1[C@H](C1CCCCC1)CCC(=O)N(C1CCCCC1)CCc1cccc(c1)O3
InChIKey: MEJGMIGRSQIMGB-LJAQVGFWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 532.7, ALogP 6.83, HBA 5, HBD 1, PSA 71.16, QED 0.46
Compound (SMILES): COc1cc2c3cc1Oc1cccc(c1)CCN(C1CCCCC1)C(=O)CC[C@@H](C1CCCCC1)N(C3)C(N)=N2
InChIKey: XGXJBGSGDARAGO-LJAQVGFWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 544.74, ALogP 6.7, HBA 6, HBD 1, PSA 80.39, QED 0.47
Compound (SMILES): NC1=Nc2cnc3cc2CN1[C@H](C1CCCCC1)CCC(=O)N(C1CCCCC1)CCc1cccc(c1)O3
InChIKey: YEMBMUVUIMRSES-NDEPHWFRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 515.7, ALogP 6.08, HBA 6, HBD 1, PSA 84.05, QED 0.52
Compound (SMILES): c1ccc(CCc2cc3c(Nc4ccc5[nH]ccc5c4)ncnc3[nH]2)cc1
InChIKey: PWLPHODRHOUKAZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 56100 nM (pChEMBL 4.25)
Descriptors: MW 353.43, ALogP 4.97, HBA 3, HBD 3, PSA 69.39, QED 0.42
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cn2c(COCCO)cc3cc(CN4CCOCC4)cc(c1=O)c32
InChIKey: RBFXXTDMUZMUFR-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of human DNA polymerase alpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 509.99, ALogP 2.82, HBA 7, HBD 2, PSA 92.51, QED 0.34
Compound (SMILES): COc1ccccc1OCC1CN(c2ccccc2)C(=O)O1
InChIKey: QEQXHNRBZIIRNS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.33, ALogP 3.1, HBA 4, HBD 0, PSA 48, QED 0.85
Compound (SMILES): COc1cccc(OCC2CN(c3ccccc3)C(=O)O2)c1
InChIKey: XCGKJWZMKCFLLB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 299.33, ALogP 3.1, HBA 4, HBD 0, PSA 48, QED 0.85
Compound (SMILES): COc1ccc(OCC2CN(c3ccccc3)C(=O)O2)cc1
InChIKey: XQCGHSQBEZHHSW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 299.33, ALogP 3.1, HBA 4, HBD 0, PSA 48, QED 0.85
Compound (SMILES): O=C1OC(COc2ccccc2Cl)CN1c1ccccc1
InChIKey: GDZIUBTYOLVIME-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 3897 nM (pChEMBL 5.409999847412109)
Descriptors: MW 303.75, ALogP 3.74, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): O=C1OC(COc2cccc(Cl)c2)CN1c1ccccc1
InChIKey: ORGHBKVIGSUKOS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 303.75, ALogP 3.74, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): O=C1OC(COc2ccc(C(F)(F)F)cc2)CN1c1ccccc1
InChIKey: BIZBKGBTDMATHV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 337.3, ALogP 4.11, HBA 3, HBD 0, PSA 38.77, QED 0.84
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](OCP(=O)(O)OP(=O)(O)OP(=O)(O)O)C=C1F
InChIKey: VWRYHMYAWKXIKG-QUBYGPBYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 491.16, ALogP 0.5, HBA 12, HBD 5, PSA 238.67, QED 0.32
Compound (SMILES): Cn1c(=O)sc2cc(C(c3ccccc3)n3ccnc3)ccc21
InChIKey: MUKNPHBYMDLDHT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 321.41, ALogP 3.43, HBA 5, HBD 0, PSA 39.82, QED 0.58
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c1ccc1cccc(O)c12
InChIKey: UQEKEVFKEDHKOB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 288.3, ALogP 4.32, HBA 3, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): CCn1c(C)c(C(c2ccc(F)cc2)n2ccnc2)c2ccccc21
InChIKey: CSIHBMQNFZCIBA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 333.41, ALogP 4.94, HBA 3, HBD 0, PSA 22.75, QED 0.52
Compound (SMILES): O=C1/C(=C\c2cccnc2)C(c2ccc(OC(F)(F)F)cc2)n2cccc21
InChIKey: NUADOLYUKJMRKY-WJDWOHSUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 370.33, ALogP 4.65, HBA 4, HBD 0, PSA 44.12, QED 0.63
Compound (SMILES): Nc1ccc(-c2cccc([N+](=O)[O-])c2)cc1NC(=O)c1ccccc1
InChIKey: CUPGOCIGDONGNB-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 24 hrs followed by 1 hr reaction with substrate by protease coupled end-point assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 333.35, ALogP 4.1, HBA 4, HBD 2, PSA 98.26, QED 0.43
Compound (SMILES): Nc1ccc(-c2csc3ccccc23)cc1NC(=O)c1ccccc1
InChIKey: UZTXVFZGOPINMD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 24 hrs followed by 1 hr reaction with substrate by protease coupled end-point assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.44, ALogP 5.4, HBA 3, HBD 2, PSA 55.12, QED 0.49
Compound (SMILES): CC(=O)c1cccc(-c2ccc(N)c(NC(=O)c3ccccc3)c2)c1
InChIKey: CJDOOJYNFYUEAC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 24 hrs followed by 1 hr reaction with substrate by protease coupled end-point assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 330.39, ALogP 4.39, HBA 3, HBD 2, PSA 72.19, QED 0.55
Compound (SMILES): COc1cccc(-c2ccc(N)c(NC(=O)c3ccccc3)c2)c1
InChIKey: YILNPZMVPAGFAT-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 24 hrs followed by 1 hr reaction with substrate by protease coupled end-point assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 318.38, ALogP 4.2, HBA 3, HBD 2, PSA 64.35, QED 0.71
Compound (SMILES): Nc1ccc(-c2ccc(Br)cc2)cc1NC(=O)c1ccccc1
InChIKey: MPUICDSEVNEGIC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 24 hrs followed by 1 hr reaction with substrate by protease coupled end-point assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 367.25, ALogP 4.95, HBA 2, HBD 2, PSA 55.12, QED 0.64
Compound (SMILES): N.N.N.N.O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HLTBXXMFICXFOB-GLBHFFKESA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of [35S]GTPgammaS binding after 30 mins by rapid filtration assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 575.3, ALogP 0.14, HBA 14, HBD 7, PSA 265.14, QED 0.19
Compound (SMILES): C[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(NCCO)cc(O)c2C(=O)O[C@H]1C
InChIKey: QOOIBMDGLSHHAN-UGPLPDIRSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using ERK2 as substrate after 40 mins by ELISA
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 405.45, ALogP 1.24, HBA 8, HBD 5, PSA 136.32, QED 0.47
Compound (SMILES): CNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O
InChIKey: ZDACFCFMMWTLTA-STBZDDNXSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using ERK2 as substrate after 40 mins by ELISA
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 375.42, ALogP 1.88, HBA 7, HBD 4, PSA 116.09, QED 0.55
Compound (SMILES): CCNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O
InChIKey: MWUFVYLAWAXDHQ-HMNLTAHHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using ERK2 as substrate after 40 mins by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 389.45, ALogP 2.27, HBA 7, HBD 4, PSA 116.09, QED 0.57
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccccn1)C[C@H]2c1ccc(C#N)cc1
InChIKey: OERBTZBYLXYWQC-SQJMNOBHSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated human T cell proliferation assessed as [3H]thymidine uptake after 4 days by mixed lymphocyte reaction assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 492.37, ALogP 4.7, HBA 5, HBD 0, PSA 80.54, QED 0.5
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C#N)cn1)C[C@H]2c1ccc(C#N)cc1
InChIKey: DRNHEYGHOPJSOW-BKMJKUGQSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated human T cell proliferation assessed as [3H]thymidine uptake after 4 days by mixed lymphocyte reaction assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 517.38, ALogP 4.57, HBA 6, HBD 0, PSA 104.33, QED 0.47
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C#N)cc1)C[C@H]2c1ccc(C#N)cc1
InChIKey: PJQSUTYJMHQWEE-RPLLCQBOSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 516.39, ALogP 5.18, HBA 5, HBD 0, PSA 91.44, QED 0.45
Compound (SMILES): O=c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: OVSQVDMCBVZWGM-DHALZPNHSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to adrenergic alpha2c receptor
Measurement: Ki = 4063 nM (pChEMBL 5.389999866485596)
Descriptors: MW 464.38, ALogP -0.54, HBA 12, HBD 8, PSA 210.51, QED 0.23
Compound (SMILES): O=C1OC(COc2ccccc2C(F)(F)F)CN1c1ccccc1
InChIKey: SAASZOVUMKTLAZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.3, ALogP 4.11, HBA 3, HBD 0, PSA 38.77, QED 0.84
Compound (SMILES): O=C1OC(COc2cccc(C(F)(F)F)c2)CN1c1ccccc1
InChIKey: NJNOUJKWQIUPFL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 337.3, ALogP 4.11, HBA 3, HBD 0, PSA 38.77, QED 0.84
Compound (SMILES): Nc1cccc(OCC2CN(c3ccccc3)C(=O)O2)c1
InChIKey: BLUSREMVCGEPFC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.32, ALogP 2.67, HBA 4, HBD 1, PSA 64.79, QED 0.88
Compound (SMILES): Nc1ccc(OCC2CN(c3ccccc3)C(=O)O2)cc1
InChIKey: KBDYFHAVKBISDZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.32, ALogP 2.67, HBA 4, HBD 1, PSA 64.79, QED 0.88
Compound (SMILES): NC(=O)c1cccc(OCC2CN(c3ccccc3)C(=O)O2)c1
InChIKey: ZUNNHLGHFREVAS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.33, ALogP 2.19, HBA 4, HBD 1, PSA 81.86, QED 0.92
Compound (SMILES): NC(=O)c1ccc(OCC2CN(c3ccccc3)C(=O)O2)cc1
InChIKey: ZWXFCUZKPFDPGP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.33, ALogP 2.19, HBA 4, HBD 1, PSA 81.86, QED 0.92
Compound (SMILES): Fc1ccc(-n2cc(Cn3ccnc3)c3ccccc32)cc1
InChIKey: LRCVSYHISIBJSF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 71.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 291.33, ALogP 4.01, HBA 3, HBD 0, PSA 22.75, QED 0.56
Compound (SMILES): O=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(OCc3ccc(-c4ccccc4)cc3)ccc12
InChIKey: ZUCARDAJOVLPMS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 527.65, ALogP 8.39, HBA 5, HBD 0, PSA 52.33, QED 0.19
Compound (SMILES): CCn1cc(C(c2ccccc2)n2ccnc2)c2cc(Br)ccc21
InChIKey: ZHCFTAIJXUXUPH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 380.29, ALogP 5.26, HBA 3, HBD 0, PSA 22.75, QED 0.47
Compound (SMILES): O=C1/C(=C\c2cccnc2)C(c2ccc(Cl)cc2)Cn2cccc21
InChIKey: UQXVMFWGYFYXDC-BOPFTXTBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 334.81, ALogP 4.6, HBA 3, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(N)scc12
InChIKey: ZNIHIXSCVLASQI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 1468 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 349.8, ALogP 2.86, HBA 7, HBD 1, PSA 87.21, QED 0.73
Compound (SMILES): Nc1ccc(-c2cc3ccccc3o2)cc1NC(=O)c1ccccc1
InChIKey: ABLQYLIPCDUOQX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 24 hrs followed by 1 hr reaction with substrate by protease coupled end-point assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 328.37, ALogP 4.93, HBA 3, HBD 2, PSA 68.26, QED 0.52
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)c1ccccc1
InChIKey: LKRDHRWKHHRCOQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 24 hrs followed by 1 hr reaction with substrate by protease coupled end-point assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 306.34, ALogP 4.33, HBA 2, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1NC(=O)c1ccccc1
InChIKey: SXNSPGPBTATFRJ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 24 hrs followed by 1 hr reaction with substrate by protease coupled end-point assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 356.35, ALogP 5.21, HBA 2, HBD 2, PSA 55.12, QED 0.63
Compound (SMILES): O=C(NCC1(O)CCCCCC1)c1cc(-c2ccccn2)ccc1Cl
InChIKey: GKCWCLHXKQQJNL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced YO-PRO-1 uptake
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 358.87, ALogP 4.22, HBA 3, HBD 2, PSA 62.22, QED 0.8
Compound (SMILES): CCOCCn1nc(CC)c2nc(N3CCNCC3)nc(Nc3ccccn3)c21
InChIKey: GRYMXFLCUPGRFW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 396.5, ALogP 1.97, HBA 9, HBD 2, PSA 93.02, QED 0.56
Compound (SMILES): CCCOCCn1nc(CC)c2nc(N3CCNCC3)nc(Nc3ccccn3)c21
InChIKey: HWOKDXPPIPDPLB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 410.53, ALogP 2.36, HBA 9, HBD 2, PSA 93.02, QED 0.52
Compound (SMILES): CCc1nn(CCOC(C)C)c2c(Nc3ccccn3)nc(N3CCNCC3)nc12
InChIKey: NAESPHRIHJCLJZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 410.53, ALogP 2.36, HBA 9, HBD 2, PSA 93.02, QED 0.58
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cn2c(CCN(CCO)CCO)cc3cc(CN4CCOCC4)cc(c1=O)c32
InChIKey: QXAJAEURFLUDPT-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of human DNA polymerase alpha
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 567.09, ALogP 2.14, HBA 8, HBD 3, PSA 106.75, QED 0.24
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C#N)nc1)C[C@H]2c1ccc(C#N)cc1
InChIKey: GUCBJWWAPXRWIV-JYFHCDHNSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 517.38, ALogP 4.57, HBA 6, HBD 0, PSA 104.33, QED 0.47
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C(=O)O)cn1)C[C@H]2c1ccc(C#N)cc1
InChIKey: LILGMDXLRPEBNH-HFZDXXHNSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 536.38, ALogP 4.4, HBA 6, HBD 1, PSA 117.84, QED 0.49
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(-c3nnn[nH]3)cn1)C[C@H]2c1ccc(C#N)cc1
InChIKey: PMZWNDSIHRPMEQ-HFZDXXHNSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 560.41, ALogP 3.88, HBA 8, HBD 1, PSA 135, QED 0.37
Compound (SMILES): CC(=O)Nc1ccccc1OCC1CN(c2ccccc2)C(=O)O1
InChIKey: YRZFKKJPUMNZDY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.35, ALogP 3.05, HBA 4, HBD 1, PSA 67.87, QED 0.92
Compound (SMILES): CC(=O)Nc1cccc(OCC2CN(c3ccccc3)C(=O)O2)c1
InChIKey: KXZXXPVILCJBSU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.35, ALogP 3.05, HBA 4, HBD 1, PSA 67.87, QED 0.92
Compound (SMILES): CC(=O)Nc1ccc(OCC2CN(c3ccccc3)C(=O)O2)cc1
InChIKey: JKRGLRRAXCSVNF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.35, ALogP 3.05, HBA 4, HBD 1, PSA 67.87, QED 0.92
Compound (SMILES): CCCCCC[C@@H]1CN(c2ccccc2)C(=O)O1
InChIKey: VSVXANNIGPUQAD-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 247.34, ALogP 3.98, HBA 2, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(OC[C@@H]2CN(c3cccc(C#N)c3)C(=O)O2)cc1
InChIKey: YFJUDGZIRPWFBS-IBGZPJMESA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 350.42, ALogP 4.26, HBA 4, HBD 0, PSA 62.56, QED 0.83
Compound (SMILES): CC(C)(C)c1ccc(OC[C@H]2CN(c3cccc(C#N)c3)C(=O)O2)cc1
InChIKey: YFJUDGZIRPWFBS-LJQANCHMSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Allosteric modulation of human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.42, ALogP 4.26, HBA 4, HBD 0, PSA 62.56, QED 0.83
Compound (SMILES): Fc1ccc2ccc(Cn3ccnc3)cc2c1
InChIKey: SFBANCVOUQRQEX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 226.25, ALogP 3.22, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccc(CCn2ccnc2)cc1
InChIKey: HCPMKJOVCNZGSD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 217.23, ALogP 2.03, HBA 4, HBD 0, PSA 60.96, QED 0.58
Compound (SMILES): CC(C)/C=C/Cc1c(O)cc(O)c2c1OC(c1ccc(O)cc1)CC2=O
InChIKey: XHRMNTNDCDDFQR-ONEGZZNKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 354.4, ALogP 4.26, HBA 5, HBD 3, PSA 86.99, QED 0.71
Compound (SMILES): COc1ccc(-c2ccc(-c3cccc(O)c3)cc2)cn1
InChIKey: JEDOKEGGMJNKGY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Displacement of [3H]estrone from human placental 17beta-HSD1
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 277.32, ALogP 4.13, HBA 3, HBD 1, PSA 42.35, QED 0.78
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3[nH]2)c1)NO
InChIKey: ZDHGLVMTPWCPNI-CMDGGOBGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 279.3, ALogP 2.75, HBA 3, HBD 3, PSA 78.01, QED 0.39
Compound (SMILES): Cn1c(-c2cccc(/C=C/C(=O)NO)c2)nc2ccccc21
InChIKey: RWDIFWLNAIKKCY-MDZDMXLPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 293.33, ALogP 2.76, HBA 4, HBD 2, PSA 67.15, QED 0.44
Compound (SMILES): COc1ccc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nc1
InChIKey: LPRKPVQIINGULW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced YO-PRO-1 uptake
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 388.9, ALogP 4.23, HBA 4, HBD 2, PSA 71.45, QED 0.75
Compound (SMILES): N#Cc1ccc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nc1
InChIKey: DQMDJODITJLQNU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced YO-PRO-1 uptake
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 383.88, ALogP 4.09, HBA 4, HBD 2, PSA 86.01, QED 0.78
Compound (SMILES): N#Cc1cccc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)n1
InChIKey: CTINQCBBNYRHAA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced YO-PRO-1 uptake
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 383.88, ALogP 4.09, HBA 4, HBD 2, PSA 86.01, QED 0.78
Compound (SMILES): O=C(NCC1(O)CCCCCC1)c1cc(-c2ccc(CO)cn2)ccc1Cl
InChIKey: QJHJISOWONYMPK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced YO-PRO-1 uptake
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 388.9, ALogP 3.71, HBA 4, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): O=C(NCC1(O)CCCCCC1)c1cc(-c2ccc(F)cn2)ccc1Cl
InChIKey: NZAHMXCZCUYJQD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced YO-PRO-1 uptake
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 376.86, ALogP 4.36, HBA 3, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): NC(=O)c1nn(CC(F)(F)F)c2c1CCc1cnc(Nc3ccccc3)nc1-2
InChIKey: HWASNOYCCGHVQF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 388.35, ALogP 2.84, HBA 6, HBD 2, PSA 98.72, QED 0.72
Compound (SMILES): NC(=O)c1nn(-c2ccccc2)c2c1CCc1cnc(Nc3ccccc3)nc1-2
InChIKey: KGLRLXMTNCPNET-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 382.43, ALogP 3.27, HBA 6, HBD 2, PSA 98.72, QED 0.56
Compound (SMILES): NC(=O)c1n[nH]c2c1CCc1cnc(Nc3ccccc3)nc1-2
InChIKey: ZYQXOZKYXADECC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 306.33, ALogP 1.81, HBA 5, HBD 3, PSA 109.58, QED 0.68
Compound (SMILES): NC(=O)c1nn(C2CCCCC2)c2c1CCc1cnc(Nc3ccccc3)nc1-2
InChIKey: UUINGAOFFFDPBY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 388.48, ALogP 3.79, HBA 6, HBD 2, PSA 98.72, QED 0.71
Compound (SMILES): CC(C)n1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: OQCYIOKKFGCDSR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 348.41, ALogP 2.86, HBA 6, HBD 2, PSA 98.72, QED 0.76
Compound (SMILES): CCN1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
InChIKey: BRXYAENMEBTBTN-HSZRJFAPSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 507.04, ALogP 4.17, HBA 6, HBD 4, PSA 100.28, QED 0.3
Compound (SMILES): CC(=O)N1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
InChIKey: QIEKBURWQYYQLT-HSZRJFAPSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 521.02, ALogP 3.69, HBA 6, HBD 4, PSA 117.35, QED 0.31
Compound (SMILES): COCC(=O)N1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
InChIKey: UXGODHMBZZMTNL-HSZRJFAPSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 551.05, ALogP 3.32, HBA 7, HBD 4, PSA 126.58, QED 0.26
Compound (SMILES): CCc1nn(CCOCC(F)(F)F)c2c(Nc3ccccn3)nc(N3CCNCC3)nc12
InChIKey: IQSQJDZWCPHASP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 450.47, ALogP 2.52, HBA 9, HBD 2, PSA 93.02, QED 0.51
Compound (SMILES): Cc1cccc(Nc2nc(N3CCNCC3)nc3c(C)nn(CCOCC(F)(F)F)c23)n1
InChIKey: IVAPPJUVOQYBHT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 450.47, ALogP 2.57, HBA 9, HBD 2, PSA 93.02, QED 0.53
Compound (SMILES): CCc1nn(CCOCC(F)(F)F)c2c(Nc3cccc(C)n3)nc(N3CCNCC3)nc12
InChIKey: OVLZJPISKIFEAA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 464.5, ALogP 2.82, HBA 9, HBD 2, PSA 93.02, QED 0.49
Compound (SMILES): Cc1ccnc(Nc2nc(N3CCNCC3)nc3c(C)nn(CCOCC(F)(F)F)c23)c1
InChIKey: JPPXWCPFACXJOK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 1.84 nM (pChEMBL 8.729999542236328)
Descriptors: MW 450.47, ALogP 2.57, HBA 9, HBD 2, PSA 93.02, QED 0.53
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cn2c(CCN3CCOCC3)cc3cc(CN4CCOCC4)cc(c1=O)c32
InChIKey: OXJGJNXRWWZNOW-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of human DNA polymerase alpha
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 549.07, ALogP 3.18, HBA 7, HBD 1, PSA 75.52, QED 0.36
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ncc(C(=O)O)cn1)C[C@H]2c1ccc(C#N)cc1
InChIKey: BOERNFAHPQKHIM-NBGIEHNGSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 537.36, ALogP 3.79, HBA 7, HBD 1, PSA 130.73, QED 0.5