lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1nnc2ccc(-c3ocnc3-c3cc(F)ccc3F)cn12
InChIKey: APLXMOMMUKPMLH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 354.36, ALogP 4.63, HBA 5, HBD 0, PSA 56.22, QED 0.53
Compound (SMILES): CCCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: REGFBRAZHSRJFN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 404.85, ALogP 5.11, HBA 4, HBD 2, PSA 71.33, QED 0.47
Compound (SMILES): CC(C)n1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: PPYWURAVVIZURY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 404.85, ALogP 5.29, HBA 4, HBD 2, PSA 71.33, QED 0.45
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)c(C)c1
InChIKey: JBGZQAPZRJHZNZ-FCDQGJHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.9, ALogP 3.61, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)c(C)c1
InChIKey: JBGZQAPZRJHZNZ-NMWGTECJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.9, ALogP 3.61, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): Cc1ccccc1-c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)NC2=O
InChIKey: ZAPMEPOQUZJTEJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 342.35, ALogP 3.89, HBA 3, HBD 3, PSA 82.19, QED 0.46
Compound (SMILES): CCc1ccccc1-c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)NC2=O
InChIKey: VHZCSJMSHGGKLM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 356.38, ALogP 4.14, HBA 3, HBD 3, PSA 82.19, QED 0.47
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3cccc(F)c3)cn12
InChIKey: PPPKNNQINQHKNZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 322.34, ALogP 4.31, HBA 5, HBD 0, PSA 56.22, QED 0.56
Compound (SMILES): Cc1cc(-c2ncoc2-c2ccc3nnc(C(C)C)n3c2)ccc1F
InChIKey: QNWAANUBKXAVBR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 336.37, ALogP 4.62, HBA 5, HBD 0, PSA 56.22, QED 0.55
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(N4CCN(C)CC4)n3)c2)c1
InChIKey: HLFQRRCBSFVYFQ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 487.67, ALogP 5, HBA 6, HBD 1, PSA 72.26, QED 0.45
Compound (SMILES): O=C1NC(=O)c2c1c(-c1cccc(-c3ccccc3)c1)cc1[nH]c3ccc(O)cc3c21
InChIKey: LKAVNFFKMMGDJV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 404.43, ALogP 5.24, HBA 3, HBD 3, PSA 82.19, QED 0.35
Compound (SMILES): O=C1NC(=O)c2c1c(-c1cccc(O)c1)cc1[nH]c3ccc(O)cc3c21
InChIKey: ZCISLWXRDAEFQQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 344.33, ALogP 3.28, HBA 4, HBD 4, PSA 102.42, QED 0.4
Compound (SMILES): N#Cc1ccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)cc1
InChIKey: BBMOKTSVCCSMSO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 353.34, ALogP 3.45, HBA 4, HBD 3, PSA 105.98, QED 0.46
Compound (SMILES): CC(=O)c1ccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)cc1
InChIKey: PKZKTTNSZBBTOP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.36, ALogP 3.78, HBA 4, HBD 3, PSA 99.26, QED 0.37
Compound (SMILES): Nc1cccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)c1Cl
InChIKey: VRMZXUBTUACHFT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 377.79, ALogP 3.81, HBA 4, HBD 4, PSA 108.21, QED 0.3
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccc(O)cc1Cl)cc1[nH]c3ccc(O)cc3c21
InChIKey: IZHONBVIDXGXTF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 378.77, ALogP 3.94, HBA 4, HBD 4, PSA 102.42, QED 0.38
Compound (SMILES): Fc1cc(F)c(-c2ncoc2-c2ccc3nnc(C4CC4)n3c2)cc1F
InChIKey: FQYLLZWNUOSCFS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 356.31, ALogP 4.35, HBA 5, HBD 0, PSA 56.22, QED 0.51
Compound (SMILES): CC1(c2nnc3ccc(-c4ocnc4-c4cc(F)c(F)cc4F)cn23)CC1
InChIKey: JOHOCXWBNVWZSY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 370.33, ALogP 4.52, HBA 5, HBD 0, PSA 56.22, QED 0.5
Compound (SMILES): CCCCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: HLSZACLAFZWCCS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 418.88, ALogP 5.5, HBA 4, HBD 2, PSA 71.33, QED 0.43
Compound (SMILES): CC(C)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: DDMDDWMWTMOXPE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 432.91, ALogP 5.75, HBA 4, HBD 2, PSA 71.33, QED 0.4
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(C)c(C)c1
InChIKey: MRMGHZXOIGVEQW-BSYVCWPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 3.26, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccc(C)c(C)c1
InChIKey: MRMGHZXOIGVEQW-ATJXCDBQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 3.26, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): CC(C)(C)CNCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21
InChIKey: YLCDEKPILDISJG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 in human MCF7 cells assessed as Her2 degradation
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 448.02, ALogP 4.46, HBA 9, HBD 2, PSA 94.54, QED 0.42
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1C(F)(F)F)cc1[nH]c3ccc(O)cc3c21
InChIKey: LLSKCTDKJYZJNL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.32, ALogP 4.6, HBA 3, HBD 3, PSA 82.19, QED 0.41
Compound (SMILES): Cc1ccc(F)c(-c2ncoc2-c2ccc3nnc(C(C)C)n3c2)c1
InChIKey: XFTMHZXWHNYWCM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 336.37, ALogP 4.62, HBA 5, HBD 0, PSA 56.22, QED 0.55
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3ccc(Cl)cc3)cn12
InChIKey: XVXKYRDSRYOANW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 338.8, ALogP 4.83, HBA 5, HBD 0, PSA 56.22, QED 0.54
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(N4CCNCC4)n3)c2)c1
InChIKey: OXTNJKCSQHCZQO-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 473.65, ALogP 4.66, HBA 6, HBD 2, PSA 81.05, QED 0.47
Compound (SMILES): Nc1ccccc1-c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)NC2=O
InChIKey: DWYHYIJHKSHAFP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 343.34, ALogP 3.16, HBA 4, HBD 4, PSA 108.21, QED 0.31
Compound (SMILES): COc1cccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)c1
InChIKey: LEUYNDGCTDJNAH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 358.35, ALogP 3.59, HBA 4, HBD 3, PSA 91.42, QED 0.48
Compound (SMILES): O=C1NC(=O)c2c1c(-c1cccc([N+](=O)[O-])c1)cc1[nH]c3ccc(O)cc3c21
InChIKey: ISEUMWMDMLSCAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.32, ALogP 3.49, HBA 5, HBD 3, PSA 125.33, QED 0.28
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccc(O)cc1)cc1[nH]c3ccc(O)cc3c21
InChIKey: PQSORISLEFIDIT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 344.33, ALogP 3.28, HBA 4, HBD 4, PSA 102.42, QED 0.4
Compound (SMILES): COc1ccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)cc1
InChIKey: FCHSYOOWBBNHQJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 358.35, ALogP 3.59, HBA 4, HBD 3, PSA 91.42, QED 0.48
Compound (SMILES): Nc1ccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)c(Cl)c1
InChIKey: OJWDCZJTYJWNLF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 377.79, ALogP 3.81, HBA 4, HBD 4, PSA 108.21, QED 0.3
Compound (SMILES): O=C1NC(=O)c2c1c(-c1cc(Cl)ccc1Cl)cc1[nH]c3ccc(O)cc3c21
InChIKey: RMIJMHWLOORNFC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.22, ALogP 4.88, HBA 3, HBD 3, PSA 82.19, QED 0.4
Compound (SMILES): Fc1cc(F)c(-c2ncoc2-c2ccc3nnc(C4CCC4)n3c2)cc1F
InChIKey: LNRILYJJWLNTQP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 370.33, ALogP 4.74, HBA 5, HBD 0, PSA 56.22, QED 0.49
Compound (SMILES): CC1(c2nnc3ccc(-c4ocnc4-c4cc(F)c(F)cc4F)cn23)CCC1
InChIKey: PWWIHBOBIJUPSU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 384.36, ALogP 4.91, HBA 5, HBD 0, PSA 56.22, QED 0.47
Compound (SMILES): Cc1cc2ccc(OCc3ccccc3)cc2oc1=O
InChIKey: LGBWZHFSNWQXQB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat brain mitochondria MAOB by continuous spectrophotometric assay
Measurement: IC50 = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 266.3, ALogP 3.68, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1cccnc1
InChIKey: XSMJOXYQXGOXQV-FXBPSFAMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.42, ALogP 2.04, HBA 6, HBD 0, PSA 53.85, QED 0.6
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1C)c1ccc(Cl)cc1
InChIKey: MLMRVUPVIXISEB-FCDQGJHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.9, ALogP 3.69, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): O/N=C(/CCN1CCN(c2ccccn2)CC1)c1cc(F)cc(F)c1
InChIKey: NSPRGGACWOZIMQ-XLNRJJMWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.38, ALogP 2.75, HBA 5, HBD 1, PSA 51.96, QED 0.51
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@@H](Cc1ccccc1)CN1CCC[C@H]1CN[C@@H](CN[C@H](CN)CCSC)[C@@H](C)O)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: GYMQTZPAIYUFAC-QRLIXRFXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 764.14, ALogP 3.49, HBA 11, HBD 9, PSA 150.1, QED 0.06
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@@H](Cc1ccccc1)CN1CCC[C@H]1CN[C@@H](CN1CCC[C@H]1CN)[C@@H](C)O)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: HEIWVXWVKSRCPS-QRLIXRFXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 730.06, ALogP 3.25, HBA 10, HBD 8, PSA 141.31, QED 0.07
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@@H](Cc1ccccc1)CN1CCC[C@H]1CN[C@@H](Cc1ccc(O)cc1)CN1CCC[C@H]1CN)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: KJSVJEYTHVKUJI-RCWIFLETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 792.13, ALogP 4.81, HBA 10, HBD 8, PSA 141.31, QED 0.05
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@@H](Cc1ccccc1)CN1CCC[C@H]1CN[C@H](CN[C@H](CN)CO)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: DYMQQMWAHKUTPK-CIPLGVTRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 782.09, ALogP 3.3, HBA 11, HBD 10, PSA 170.33, QED 0.05
Compound (SMILES): CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
InChIKey: YQSUXXILWLIGOB-RYGTYTTRSA-N
Target: Aminoglycoside acetyltransferase (SINGLE PROTEIN), Enterococcus durans
UniProt: Q70E71
Assay: Inhibition of Enterococcus faecium AAC(6')Ii
Measurement: Ki >= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 640.76, ALogP -6.22, HBA 15, HBD 12, PSA 305.2, QED 0.07
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@@H](Cc1ccccc1)CN1CCC[C@H]1CN[C@@H](CN[C@@H](CN)CO)[C@@H](C)O)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: DAPSVHFJYIFMJK-QCALEJFLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 720.02, ALogP 1.73, HBA 11, HBD 10, PSA 170.33, QED 0.06
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@@H](Cc1ccccc1)CN1CCC[C@H]1CN[C@@H](CN[C@H](CN)Cc1ccc(O)cc1)[C@@H](C)O)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: PWUOKDXQMLQDST-PVUMIAEYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 796.11, ALogP 3.69, HBA 11, HBD 10, PSA 170.33, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OCC1CCP(O)(=S)O1
InChIKey: YZILIQNNTIKUCA-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Activity at human LPA3 receptor expressed in RH7777 cells by calcium mobilization assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 434.62, ALogP 6.88, HBA 4, HBD 1, PSA 55.76, QED 0.14
Compound (SMILES): CO/N=C(\c1ccc(Cl)cc1)C(O)CN1CCN(c2ccccn2)CC1
InChIKey: QIVGZELWYADNGV-ZBJSNUHESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.87, ALogP 2.27, HBA 6, HBD 1, PSA 61.19, QED 0.62
Compound (SMILES): CO/N=C(/c1ccc(Cl)cc1)C(CNOC)CN1CCN(c2ccccn2)CC1
InChIKey: AXJMLTACSVSDBA-DAFNUICNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.94, ALogP 2.67, HBA 7, HBD 1, PSA 62.22, QED 0.5
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3cccc(Cl)c3)cn12
InChIKey: KEAXLOURFDQQDT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 338.8, ALogP 4.83, HBA 5, HBD 0, PSA 56.22, QED 0.54
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3ccccc3Cl)cn12
InChIKey: VODQVPJIDAWTIW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 338.8, ALogP 4.83, HBA 5, HBD 0, PSA 56.22, QED 0.54
Compound (SMILES): O=C1NC(=O)c2c1c(-c1cccc(F)c1)cc1[nH]c3ccc(O)cc3c21
InChIKey: WCXSUUBUPSYIRD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 346.32, ALogP 3.72, HBA 3, HBD 3, PSA 82.19, QED 0.46
Compound (SMILES): O=C1NC(=O)c2c1c(-c1cccc(Cl)c1)cc1[nH]c3ccc(O)cc3c21
InChIKey: AYCCISQYVVNGRP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 362.77, ALogP 4.23, HBA 3, HBD 3, PSA 82.19, QED 0.44
Compound (SMILES): Nc1cccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)c1
InChIKey: GQOYQTWGCSFWTB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 343.34, ALogP 3.16, HBA 4, HBD 4, PSA 108.21, QED 0.31
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccc(F)cc1)cc1[nH]c3ccc(O)cc3c21
InChIKey: PCHCQHGYUZFYNG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 346.32, ALogP 3.72, HBA 3, HBD 3, PSA 82.19, QED 0.46
Compound (SMILES): CSc1ccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)cc1
InChIKey: NNMNFHBCUSAJMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.42, ALogP 4.3, HBA 4, HBD 3, PSA 82.19, QED 0.36
Compound (SMILES): CC(C)(C)c1nnc2ccc(-c3ocnc3-c3cc(F)c(F)cc3F)cn12
InChIKey: VNZJNPIWZYMGAO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1a
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.35, ALogP 4.77, HBA 5, HBD 0, PSA 56.22, QED 0.48
Compound (SMILES): O=C1NC(=O)c2c1c(-c1c(Cl)cc(O)cc1Cl)cc1[nH]c3ccc(O)cc3c21
InChIKey: HYDMUVIJBLUFLR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 413.22, ALogP 4.59, HBA 4, HBD 4, PSA 102.42, QED 0.34
Compound (SMILES): N#Cc1c(-c2ccccc2)c(Nc2cccc(N)c2)n2c(Cl)cccc12
InChIKey: OSWXULZJEQGTRH-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 358.83, ALogP 5.46, HBA 4, HBD 2, PSA 66.25, QED 0.38
Compound (SMILES): Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)C2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C)c1=O
InChIKey: WIMUMAMRXCBMIU-RNGLVZSHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 859.25
Compound (SMILES): Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)C2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)C(C)C)c1=O
InChIKey: QSADWJWURFKDEV-HUXUFWGZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 893.27
Compound (SMILES): Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)C2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@H]2CCCN2C(=O)[C@@H](N)C(C)C)c1=O
InChIKey: IZVJAYJRFNXPEW-PKVJYMBLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 843.21
Compound (SMILES): Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)C2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)[C@@H](N)C(C)C)c1=O
InChIKey: VVGSTWSFDSHCHR-HMSKWRKTSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 949.33
Compound (SMILES): N#Cc1c(-c2cccc(Cl)c2)c(NCCc2ccccc2)n2c(Cl)cccc12
InChIKey: XXBWZBYLHOTYSY-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 406.32, ALogP 6.44, HBA 3, HBD 1, PSA 40.23, QED 0.39
Compound (SMILES): CSc1ccc(-c2c(C#N)c3cccc(Cl)n3c2NCCc2ccccc2)cc1
InChIKey: AAPHFXLAXUBEAZ-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 417.96, ALogP 6.51, HBA 4, HBD 1, PSA 40.23, QED 0.29
Compound (SMILES): Cc1ccc(OCc2ccccc2)c(/C(CCN2CCN(c3ccccn3)CC2)=N/O)c1
InChIKey: SJLNUFQJFJWDEH-ZZIIXHQDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.55, ALogP 4.36, HBA 6, HBD 1, PSA 61.19, QED 0.33
Compound (SMILES): Cc1ccc(O)c(/C(CCN2CCN(c3ccccn3)CC2)=N/O)c1
InChIKey: ZWQOXMHVCXACBK-HEHNFIMWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 2.49, HBA 6, HBD 2, PSA 72.19, QED 0.5
Compound (SMILES): N#CCO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: LWLGSWADZDNDOB-FCDQGJHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.44, ALogP 2.54, HBA 6, HBD 0, PSA 64.75, QED 0.44
Compound (SMILES): N#Cc1cccnc1N1CCN(CC/C(=N\O)c2ccccc2)CC1
InChIKey: UQKXNFUEBSXDBC-RELWKKBWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 2.34, HBA 6, HBD 1, PSA 75.75, QED 0.52
Compound (SMILES): CCO/N=C(\CCN1CCN(c2cccc(OCC)c2)CC1)c1ccccc1
InChIKey: BAMIBTSAFTUXQX-WCWDXBQESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.52, ALogP 4.04, HBA 5, HBD 0, PSA 37.3, QED 0.49
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)s1
InChIKey: CRWJSQKQKOMKTJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Binding affinity to Anthrax lethal factor
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 437.93, ALogP 4.2, HBA 6, HBD 3, PSA 113.08, QED 0.53
Compound (SMILES): Cc1nn(Cc2ccccc2)c(=O)c2nc(C)n3nc(-c4ccc(Cl)cc4)cc3c12
InChIKey: LXVUCCLYFIOVHQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 415.88, ALogP 4.42, HBA 6, HBD 0, PSA 65.08, QED 0.44
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@@H](Cc1ccc(O)cc1)CN1CCC[C@H]1CN[C@H](CN[C@H](CN)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: RPHSVKXEFMQKLZ-FQEQRRFLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 874.18, ALogP 4.96, HBA 12, HBD 11, PSA 190.56, QED 0.03
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@@H](Cc1ccc(O)cc1)CN1CCC[C@H]1CN[C@H](CN[C@H](CN)CO)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: MIJOWJYIJKJVEQ-IDUOUHNJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 798.09, ALogP 3.01, HBA 12, HBD 11, PSA 190.56, QED 0.04
Compound (SMILES): CN(C)CCCNc1c(-c2ccccc2)c(C#N)c2cccc(Cl)n12
InChIKey: RTKBSSYOMLQJDZ-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 352.87, ALogP 4.49, HBA 4, HBD 1, PSA 43.47, QED 0.52
Compound (SMILES): Cc1cccc(C)c1Nc1c(-c2ccccc2)c(C#N)c2cccc(Cl)n12
InChIKey: SHSCCXUUKFSOGS-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 371.87, ALogP 6.49, HBA 3, HBD 1, PSA 40.23, QED 0.42
Compound (SMILES): COc1ccccc1-c1c(C#N)c2cccc(Cl)n2c1NCCc1ccccc1
InChIKey: VKDDWPDFWUREND-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 401.9, ALogP 5.79, HBA 4, HBD 1, PSA 49.46, QED 0.42
Compound (SMILES): N#Cc1c(-c2ccccc2Cl)c(NCCc2ccccc2)n2c(Cl)cccc12
InChIKey: DJJZGMXINJTJML-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 406.32, ALogP 6.44, HBA 3, HBD 1, PSA 40.23, QED 0.39
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: XGPLYCXGOOHULQ-DYTRJAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.43, ALogP 2.64, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: XGPLYCXGOOHULQ-UZYVYHOESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.43, ALogP 2.64, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): N#Cc1cccnc1N1CCN(CC/C(=N/O)c2ccccc2)CC1
InChIKey: UQKXNFUEBSXDBC-PYCFMQQDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 2.34, HBA 6, HBD 1, PSA 75.75, QED 0.52
Compound (SMILES): O/N=C(\CCN1CCN(c2ncccn2)CC1)c1ccccc1
InChIKey: IAFKZWAGOKDPOJ-CAPFRKAQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.39, ALogP 1.87, HBA 6, HBD 1, PSA 64.85, QED 0.52
Compound (SMILES): O/N=C(/CCN1CCN(c2ncccn2)CC1)c1ccccc1
InChIKey: IAFKZWAGOKDPOJ-SILNSSARSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.39, ALogP 1.87, HBA 6, HBD 1, PSA 64.85, QED 0.52
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: WDMSWWUPIMEGNZ-SGFFKCJDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro preincubated for 30 mins followed by addition of (Dabcyl)KTSAVLQSGFRKM(Glu) peptide substrate and measured after 1.5 hrs by FRET assay
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 572.7, ALogP 2.6, HBA 7, HBD 4, PSA 151.93, QED 0.19
Compound (SMILES): N#CC1=C(/N=C\c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)SC2CCCCC12
InChIKey: KIBZYGPSCVIUCQ-MYKKPKGFSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Binding affinity to Anthrax lethal factor
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 412.9, ALogP 5.76, HBA 5, HBD 1, PSA 86.59, QED 0.64
Compound (SMILES): Cc1ccc(C)n1-c1ccc(C(=O)O)c(O)c1
InChIKey: WAYCNXGAKFXIKA-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR Colorimetric assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957, AID1958, AID1992, AID2074, AID2082, AID2083]
Measurement: Ki  12800 nM (pChEMBL 4.89300012588501)
Descriptors: MW 231.25, ALogP 2.5, HBA 3, HBD 2, PSA 62.46, QED 0.83
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc1Br
InChIKey: KHUCIKRVCMDNPU-XFFZJAGNSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis anthrax lethal factor using MAPKKide as substrate incubated for 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.29, ALogP 3.13, HBA 5, HBD 1, PSA 66.84, QED 0.6
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@@H](Cc1ccccc1)CN1CCC[C@H]1CN[C@H](CN[C@H](CN)Cc1ccccc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: SCZFWQFFHHZRAN-RRXWZPBSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 842.19, ALogP 5.55, HBA 10, HBD 9, PSA 150.1, QED 0.03
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@@H](Cc1ccc(O)cc1)CN1CCC[C@H]1CN[C@@H](CN[C@@H](CN)CO)[C@@H](C)O)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: ZMBFGNNIOJTVFQ-OKDRNNFPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 736.02, ALogP 1.44, HBA 12, HBD 11, PSA 190.56, QED 0.06
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@@H](Cc1ccccc1)CN1CCC[C@H]1CN[C@H](CN[C@H](CN)CCSC)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: UDOHMJUWEKZVNC-RCWIFLETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 826.21, ALogP 5.06, HBA 11, HBD 9, PSA 150.1, QED 0.04
Compound (SMILES): CCNC[C@@H]1CCCN1C[C@H](Cc1ccccc1)N(CC)C[C@H](Cc1ccc(O)cc1)N(CC)C[C@@H](N)Cc1ccc(O)cc1
InChIKey: RAUSFOOIAODGPX-ZYADHFCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity against mu opioid receptor in guinea-pig ileum assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 615.91, ALogP 4.91, HBA 7, HBD 4, PSA 88.23, QED 0.15
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)CN(Cc1ccccc1)[C@@H](Cc1ccc(O)cc1)CN(Cc1ccccc1)[C@@H](Cc1ccccc1)CN1CCC[C@H]1CNCc1ccccc1
InChIKey: IPFNKYLAHKEYLB-KBQHETQHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity against mu opioid receptor in guinea-pig ileum assay
Measurement: IC50 = 4464 nM (pChEMBL 5.349999904632568)
Descriptors: MW 802.12, ALogP 8.45, HBA 7, HBD 4, PSA 88.23, QED 0.05
Compound (SMILES): COc1cccc(Cn2nc(C)c3c(nc(C)n4nc(-c5ccccc5)cc34)c2=O)c1
InChIKey: DMBDPWSLQQLBSM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 411.47, ALogP 3.78, HBA 7, HBD 0, PSA 74.31, QED 0.45
Compound (SMILES): N#Cc1c(O)nsc1N1CCCCC1
InChIKey: SGZMCGSDVDVDDI-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 209.27, ALogP 1.71, HBA 5, HBD 1, PSA 60.15, QED 0.76
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@@H](Cc1ccccc1)CN1CCC[C@H]1CN[C@@H](CN[C@H](CN)Cc1ccccc1)[C@@H](C)O)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: QBKJAFAYDWTYKU-QOWZYKSGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 780.11, ALogP 3.98, HBA 10, HBD 9, PSA 150.1, QED 0.05
Compound (SMILES): CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)COC3=O)o1
InChIKey: OWVJBBMDBROELV-RGVLZGJSSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by microplate assay
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 463.47, ALogP 3.07, HBA 7, HBD 1, PSA 132.27, QED 0.47
Compound (SMILES): CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc(N2CCOCC2)cc1
InChIKey: FWIQLVJOLOCQHT-ZHZULCJRSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by microplate assay
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 426.5, ALogP 1.98, HBA 6, HBD 1, PSA 105.3, QED 0.75
Compound (SMILES): CN(C)c1ccc(Nc2c(-c3ccccc3)c(C#N)c3cccc(Cl)n23)cc1
InChIKey: CMOKNCDYNSTUID-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 386.89, ALogP 5.94, HBA 4, HBD 1, PSA 43.47, QED 0.44
Compound (SMILES): N#Cc1c(-c2ccccc2)c(NCCN)n2c(Cl)cccc12
InChIKey: JNQJQTCXPFQVCE-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of VEGF165-NRP1 interaction by ELISA
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 310.79, ALogP 3.5, HBA 4, HBD 2, PSA 66.25, QED 0.72
Compound (SMILES): CCO/N=C1/c2ccccc2CCC1CN1CCN(c2ccccn2)CC1
InChIKey: GBROUWJFMCAREM-ZNTNEXAZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 3.21, HBA 5, HBD 0, PSA 40.96, QED 0.76
Compound (SMILES): CCO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: RBMOPDXMDCXDDP-ZBJSNUHESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.46, ALogP 3.03, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): CCO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: RBMOPDXMDCXDDP-QOCHGBHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.46, ALogP 3.03, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccccc1C
InChIKey: RCSRPVRMQQOAEC-QOCHGBHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.46, ALogP 2.95, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1cccc(F)c1
InChIKey: GKDKMENNKYXYAC-RELWKKBWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 2.78, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): CCC(C)C[C@@H](NCC(=O)O)C(=O)NC1(C(=O)NCc2ccc(C(=N)N)cc2)Cc2ccccc2C1
InChIKey: MVGFWGOPAJYKTG-IVAFLUGOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin activity
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 493.61, ALogP 1.72, HBA 5, HBD 6, PSA 157.4, QED 0.2
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C2(NC(=O)[C@@H](CC3CCCCC3)NCC(=O)O)Cc3ccccc3C2)cc1
InChIKey: UEWOKJCHBKCJBO-XMMPIXPASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin activity
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 519.65, ALogP 2.25, HBA 5, HBD 6, PSA 157.4, QED 0.2
Compound (SMILES): Cc1nn(Cc2ccccc2)c(=O)c2nc(C)n3nc(-c4ccsc4)cc3c12
InChIKey: DCQDGKRFOUXALB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 387.47, ALogP 3.83, HBA 7, HBD 0, PSA 65.08, QED 0.47
Compound (SMILES): Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)C2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C(C)C)c1=O
InChIKey: IZVJAYJRFNXPEW-XHMKHSGFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 843.21
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@H](CN[C@H](CN)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: UOTFWWWMVNRDBT-CUPIEXAXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 641.86, ALogP 3.59, HBA 9, HBD 9, PSA 155.06, QED 0.07
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@H](CN)Cc1ccccc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: MYNZAWXJBFSXFE-QKDODKLFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 476.67, ALogP 2.98, HBA 6, HBD 6, PSA 102.57, QED 0.2
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@H](CN[C@H](CN[C@H](CN)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: KFYOTWGNXBFSGC-FDXDWZSASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 791.05, ALogP 4.5, HBA 11, HBD 11, PSA 187.32, QED 0.04
Compound (SMILES): CNC[C@@H]1CCCN1C[C@H](Cc1ccccc1)N(C)C[C@H](Cc1ccc(O)cc1)N(C)C[C@@H](N)Cc1ccc(O)cc1
InChIKey: DGPYFRPOLFFYGM-YRCZKMHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity against mu opioid receptor in guinea-pig ileum assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 573.83, ALogP 3.74, HBA 7, HBD 4, PSA 88.23, QED 0.21
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)CN(Cc1ccc2ccccc2c1)[C@@H](Cc1ccc(O)cc1)CN(Cc1ccc2ccccc2c1)[C@@H](Cc1ccccc1)CN1CCC[C@H]1CNCc1ccc2ccccc2c1
InChIKey: GMFYBFACGRCIKD-RLANMGNTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity against mu opioid receptor in guinea-pig ileum assay
Measurement: IC50 = 18589 nM (pChEMBL 4.730000019073486)
Descriptors: MW 952.3, ALogP 11.91, HBA 7, HBD 4, PSA 88.23, QED 0.05
Compound (SMILES): CNc1c(/C=N/O)ccc(-c2ccc(O)cc2)c1-c1ccccc1
InChIKey: ANMCTAWGJSYPPA-LPYMAVHISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human ERalpha
Measurement: Kd = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 318.38, ALogP 4.58, HBA 4, HBD 3, PSA 64.85, QED 0.37
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@@H](Cc1ccc(O)cc1)CN1CCC[C@H]1CN[C@@H](CN1CCC[C@H]1CN)[C@@H](C)O)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: UYOJOAMRSKRQMM-HPKUXOHTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 746.05, ALogP 2.95, HBA 11, HBD 9, PSA 161.54, QED 0.07
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@H](CN[C@H](CN[C@@H](Cc1ccc(O)cc1)CN1CCC[C@H]1CN)Cc1ccccc1)Cc1ccccc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: QBEJSUPGRGKCDW-RRXWZPBSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 842.19, ALogP 5.55, HBA 10, HBD 9, PSA 150.1, QED 0.03
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@@H](Cc1ccc(O)cc1)CN1CCC[C@H]1CN[C@@H](CN[C@H](CN)Cc1ccc(O)cc1)[C@@H](C)O)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: DHAOTMXALHXMQL-HILZTOJASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 812.11, ALogP 3.39, HBA 12, HBD 11, PSA 190.56, QED 0.04
Compound (SMILES): CNC[C@H](Cc1ccccc1)N(C)C[C@H](Cc1ccc(O)cc1)N(C)C[C@H](Cc1ccc(O)cc1)N(C)C
InChIKey: LLNODVNPBWSKLU-DTXPUJKBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor
Measurement: IC50 = 1048 nM (pChEMBL 5.980000019073486)
Descriptors: MW 518.75, ALogP 3.88, HBA 6, HBD 3, PSA 62.21, QED 0.28
Compound (SMILES): CNC[C@H](Cc1ccccc1)N(C)C[C@H](Cc1ccc(O)cc1)N(C)C[C@@H](Cc1ccc(O)cc1)N(C)C
InChIKey: LLNODVNPBWSKLU-JBOQNHBVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor
Measurement: IC50 = 10516 nM (pChEMBL 4.980000019073486)
Descriptors: MW 518.75, ALogP 3.88, HBA 6, HBD 3, PSA 62.21, QED 0.28
Compound (SMILES): CCOCc1nn(Cc2ccccc2)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12
InChIKey: YKLLPTMXZQKNGA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 425.49, ALogP 4, HBA 7, HBD 0, PSA 74.31, QED 0.41
Compound (SMILES): Cc1nc2c(=O)n(Cc3ccccc3)nc(C3CCCC3)c2c2cc(-c3ccccc3)nn12
InChIKey: LINQZOSIMFQLHW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 435.53, ALogP 5.12, HBA 6, HBD 0, PSA 65.08, QED 0.39
Compound (SMILES): CCCCC12CCC(=O)C(Br)=C1c1ccc3[nH]ncc3c1C2
InChIKey: LTJAAYFJZWCNHE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 359.27, ALogP 4.76, HBA 2, HBD 1, PSA 45.75, QED 0.86
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C2(NC(=O)[C@H](NCC(=O)O)C3CCCCC3)Cc3ccccc3C2)cc1
InChIKey: UZAYUOPBAIRPKQ-XMMPIXPASA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Competitive inhibition of human coagulation factor 7a using spectrozyme as substrate
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 505.62, ALogP 1.86, HBA 5, HBD 6, PSA 157.4, QED 0.21