lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(C)(C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4ccc(Cl)cn4)CC3)[C@@H](c3ccsc3)C2)cc1
InChIKey: VQKCCZVESKKTGU-KWXIBIRDSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 537.17, ALogP 6.23, HBA 5, HBD 1, PSA 48.47, QED 0.41
Compound (SMILES): COc1ccc(C(C)(C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4nc5ccccc5o4)CC3)[C@@H](c3ccsc3)C2)cc1
InChIKey: XBUVDZQWJBXQFR-FXVJXKIMSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 558.75, ALogP 6.02, HBA 7, HBD 1, PSA 70.84, QED 0.3
Compound (SMILES): COc1ccc(C2(N[C@@H]3CC[C@H](C(=O)N4CCN(c5nc6ccccc6o5)CC4)[C@@H](c4ccsc4)C3)CCC2)cc1
InChIKey: BWSHDRWLKAYFNJ-FPNNDXFKSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 570.76, ALogP 6.17, HBA 7, HBD 1, PSA 70.84, QED 0.29
Compound (SMILES): COc1ccc(C(C)(C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4nc5ccccc5[nH]4)CC3)[C@@H](c3ccsc3)C2)cc1
InChIKey: QKADSHKUXVGWTL-FXVJXKIMSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 557.76, ALogP 5.76, HBA 6, HBD 2, PSA 73.49, QED 0.3
Compound (SMILES): COc1ccc(C2(N[C@@H]3CC[C@H](C(=O)N4CCN(c5nc6ccccc6[nH]5)CC4)[C@@H](c4ccsc4)C3)CCC2)cc1
InChIKey: ZOPRMPCWLQFXSO-FPNNDXFKSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 569.78, ALogP 5.9, HBA 6, HBD 2, PSA 73.49, QED 0.29
Compound (SMILES): COc1ccc(C2(N[C@@H]3CC[C@H](C(=O)N4CCN(c5nc6ccccc6s5)CC4)[C@@H](c4ccsc4)C3)CCC2)cc1
InChIKey: VSENKZAZCHPZLF-FPNNDXFKSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 586.83, ALogP 6.64, HBA 7, HBD 1, PSA 57.7, QED 0.26
Compound (SMILES): COc1ccc(C2(N[C@@H]3CC[C@H](C(=O)N4CCN(c5nnc(C(F)(F)F)s5)CC4)[C@@H](c4ccsc4)C3)CCC2)cc1
InChIKey: GGLJTFZSSXJGEQ-YFNKSVMNSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 605.75, ALogP 5.9, HBA 8, HBD 1, PSA 70.59, QED 0.36
Compound (SMILES): COc1ccc(C2(N[C@@H]3CC[C@H](C(=O)N4CCN(c5nnc(Br)s5)CC4)[C@@H](c4ccsc4)C3)CCC2)cc1
InChIKey: LLRJQSKRPBWVEO-YFNKSVMNSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 616.65, ALogP 5.64, HBA 8, HBD 1, PSA 70.59, QED 0.37
Compound (SMILES): COc1ccc(C2(N[C@@H]3CC[C@H](C(=O)N4CCN(c5nc6cc(C)ccc6o5)CC4)[C@@H](c4ccsc4)C3)CCC2)cc1
InChIKey: XHHVRKUFLGSPRF-XNFLFYSQSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 584.79, ALogP 6.48, HBA 7, HBD 1, PSA 70.84, QED 0.27
Compound (SMILES): COc1ccc(C2(N[C@@H]3CC[C@H](C(=O)N4CCN(c5nc6cc(F)ccc6o5)CC4)[C@@H](c4ccsc4)C3)CCC2)cc1
InChIKey: RRMKDVINFHJLQE-FPNNDXFKSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 588.75, ALogP 6.31, HBA 7, HBD 1, PSA 70.84, QED 0.27
Compound (SMILES): COc1ccc(C2(N[C@@H]3CC[C@H](C(=O)N4CCN(c5nc6ccc(F)cc6o5)CC4)[C@@H](c4ccsc4)C3)CCC2)cc1
InChIKey: CRVUJSZHQDCFMW-FPNNDXFKSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 588.75, ALogP 6.31, HBA 7, HBD 1, PSA 70.84, QED 0.27
Compound (SMILES): COc1ccc(C2(N[C@@H]3CC[C@H](C(=O)N4CCN(c5nc6cc(F)ccc6[nH]5)CC4)[C@@H](c4ccsc4)C3)CCC2)cc1
InChIKey: LPWVPNDDNXQLEM-FPNNDXFKSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 587.77, ALogP 6.04, HBA 6, HBD 2, PSA 73.49, QED 0.28
Compound (SMILES): Cn1c(SCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)nc2ccccc21
InChIKey: CRJJIECNFFXCPM-AVKOWRSVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-8 production
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 506.67, ALogP 4.24, HBA 7, HBD 2, PSA 92.42, QED 0.6
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1ccc2ccccc2n1
InChIKey: FYTDOEQWJQDUHP-QYPWACJRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Transactivation of glucocorticoid receptor in rat H42E cells assessed as induction of TAT measuring degradation of tyrosine to p-hydroxy phenyl pyruvate
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 503.66, ALogP 4.91, HBA 6, HBD 2, PSA 87.49, QED 0.58
Compound (SMILES): Cc1ccnc(SCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)n1
InChIKey: CRPUXBKNGRLLDG-OKKNSTDLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-8 production
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 468.62, ALogP 3.46, HBA 7, HBD 2, PSA 100.38, QED 0.52
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1ncc2ccccc2n1
InChIKey: MGKUVIHHZDBZTJ-NNUMEAHGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-8 production
Measurement: IC50 = 68.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 504.65, ALogP 4.3, HBA 7, HBD 2, PSA 100.38, QED 0.47
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ccccc2o1
InChIKey: QQCWTHMAZARGIP-ALCUMQOQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-8 production
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 493.63, ALogP 4.5, HBA 7, HBD 2, PSA 100.63, QED 0.61
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ncccc2o1
InChIKey: OUZHVOJEKVWAPH-TZDXYYDNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-8 production
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 494.61, ALogP 3.89, HBA 8, HBD 2, PSA 113.52, QED 0.62
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1ccccn1
InChIKey: ASTLORKVWVGYIF-FZNHGJLXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Transactivation of glucocorticoid receptor in rat H42E cells assessed as induction of TAT measuring degradation of tyrosine to p-hydroxy phenyl pyruvate
Measurement: IC50 = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 453.6, ALogP 3.75, HBA 6, HBD 2, PSA 87.49, QED 0.68
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2cccnc2s1
InChIKey: GBAHKEWPKIMYBZ-PSXVKEBESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-8 production
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 510.68, ALogP 4.36, HBA 8, HBD 2, PSA 100.38, QED 0.59
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ncccc2[nH]1
InChIKey: YNFRIRMCYNHRNW-PSXVKEBESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-8 production
Measurement: IC50 = 57.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 493.63, ALogP 3.63, HBA 7, HBD 3, PSA 116.17, QED 0.56
Compound (SMILES): CCn1c(SCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)nc2ccccc21
InChIKey: MEZDHDTXUQZPBI-TZRXZVNOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-8 production
Measurement: IC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 520.7, ALogP 4.73, HBA 7, HBD 2, PSA 92.42, QED 0.55
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc(-c2ccccc2)cs1
InChIKey: KXKXLCBHJMUCJG-LQAYLUTCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-8 production
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 535.73, ALogP 5.48, HBA 7, HBD 2, PSA 87.49, QED 0.49
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: WNYLPFCKNQAAMB-PPUNREKOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-8 production
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 374.48, ALogP 1.8, HBA 5, HBD 3, PSA 94.83, QED 0.69
Compound (SMILES): C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1cccc(I)c1)c1ccccc1
InChIKey: VBXHSGJTMUBAJO-AFAPVMNMSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]arginine-vasopressin from human Vasopressin V1a receptor after 30 mins by liquid scintillation counter
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 829.78, ALogP 6.19, HBA 6, HBD 1, PSA 102.5, QED 0.18
Compound (SMILES): C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1cccc(F)c1)c1ccccc1
InChIKey: OLXUIYYQOXRLQS-AFAPVMNMSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]arginine-vasopressin from human Vasopressin V1a receptor after 30 mins by liquid scintillation counter
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 721.87, ALogP 5.72, HBA 6, HBD 1, PSA 102.5, QED 0.25
Compound (SMILES): Cc1cccc(/C=C/[C@@H]2[C@H](N3C(=O)OC[C@@H]3c3ccccc3)C(=O)N2[C@H](CC(=O)N2CCC(N3CCCCC3)CC2)C(=O)N[C@H](C)c2ccccc2)c1
InChIKey: POVCGZXXAPOAIT-OGLIIGCHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]arginine-vasopressin from human Vasopressin V1a receptor after 30 mins by liquid scintillation counter
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 717.91, ALogP 5.89, HBA 6, HBD 1, PSA 102.5, QED 0.25
Compound (SMILES): O=C(C(=O)N1CCC(Cc2ccccc2)CC1)c1c[nH]c2c(O)cccc12
InChIKey: LCYYDEZDUOMGBH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from GluN2B/NMDA in Wistar rat cerebral cortex after 120 mins by scintillation counting
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 362.43, ALogP 3.54, HBA 3, HBD 2, PSA 73.4, QED 0.55
Compound (SMILES): O=C(C(=O)N1CCC(Cc2ccccc2)CC1)c1c[nH]c2cc(O)ccc12
InChIKey: OLQKBYLFIDAZFH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma 1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 362.43, ALogP 3.54, HBA 3, HBD 2, PSA 73.4, QED 0.55
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)c2ccccc2C1=O)Cc1ccccc1OC
InChIKey: REXRIHWOPDXJCK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate after 20 mins preincubation by Ellman method
Measurement: IC50 = 9.73 nM (pChEMBL 8.010000228881836)
Descriptors: MW 420.55, ALogP 4.63, HBA 5, HBD 1, PSA 58.64, QED 0.51
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)c2ncccc2C1=O)Cc1ccccc1OC
InChIKey: VSXXENJQNPVAGO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate after 20 mins preincubation by Ellman method
Measurement: IC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 421.54, ALogP 4.03, HBA 6, HBD 1, PSA 71.53, QED 0.52
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(C)=C(C)C1=O)Cc1ccccc1OC
InChIKey: ASNWOHSUKKNPGO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate after 20 mins preincubation by Ellman method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 398.55, ALogP 4.04, HBA 5, HBD 1, PSA 58.64, QED 0.43
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(OC)=CC1=O)Cc1ccccc1OC
InChIKey: CJKYCZXICOUJLW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate after 20 mins preincubation by Ellman method
Measurement: IC50 = 65.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 400.52, ALogP 3.23, HBA 6, HBD 1, PSA 67.87, QED 0.41
Compound (SMILES): COc1ccccc1CNCCCCCCNC1=CC(=O)c2ccccc2C1=O
InChIKey: YOWLFNDAAHIOHS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate after 20 mins preincubation by Ellman method
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 392.5, ALogP 3.9, HBA 5, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): NCCCCCCNC1=CC(=O)c2ccccc2C1=O
InChIKey: ISBGQOHRYTVWEM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate after 20 mins preincubation by Ellman method
Measurement: IC50 = 64500 nM (pChEMBL 4.190000057220459)
Descriptors: MW 272.35, ALogP 2.06, HBA 4, HBD 2, PSA 72.19, QED 0.75
Compound (SMILES): COc1ccccc1CN1CCC(N2CCC(NC3=CC(=O)c4ccccc4C3=O)CC2)CC1
InChIKey: GTXDMAYGPYHYSQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate after 20 mins preincubation by Ellman method
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 459.59, ALogP 3.68, HBA 6, HBD 1, PSA 61.88, QED 0.71
Compound (SMILES): COC1=CC(=O)C(N2CCC(C3CCN(Cc4ccccc4OC)CC3)CC2)=CC1=O
InChIKey: HDRFYRNIKMJEQI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate after 20 mins preincubation by Ellman method
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 424.54, ALogP 3.19, HBA 6, HBD 0, PSA 59.08, QED 0.65
Compound (SMILES): Cc1ccccc1-c1ccccc1CN(C(=O)c1ccc(-c2ccc(C#N)cc2)o1)c1ccc(N2CCNCC2)cc1
InChIKey: MNXGGPGZBSMPFE-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 552.68, ALogP 7.05, HBA 5, HBD 1, PSA 72.51, QED 0.23
Compound (SMILES): Cc1cccc(C)c1-c1ccccc1CN(C(=O)c1ccc(-c2ccc(C#N)cc2)o1)c1ccc(N2CCNCC2)cc1
InChIKey: MBVJKLPCZMYYJA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 566.71, ALogP 7.36, HBA 5, HBD 1, PSA 72.51, QED 0.22
Compound (SMILES): Cc1noc(C)c1-c1ccccc1CN(C(=O)c1ccc(-c2ccc(C#N)cc2)o1)c1ccc(N2CCNCC2)cc1
InChIKey: AKSBJSCHRGVNRM-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 557.65, ALogP 6.35, HBA 7, HBD 1, PSA 98.54, QED 0.25
Compound (SMILES): N#Cc1ccc(-c2ccc(C(=O)N(Cc3ccccc3-c3ccc(C#N)cc3)c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: ZTKGVNVXGQXYOD-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 563.66, ALogP 6.61, HBA 6, HBD 1, PSA 96.3, QED 0.24
Compound (SMILES): N#Cc1ccc(-c2ccc(C(=O)N(Cc3ccccc3-c3cccc(C#N)c3)c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: LSCFHLOXDLXHHJ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 563.66, ALogP 6.61, HBA 6, HBD 1, PSA 96.3, QED 0.24
Compound (SMILES): COc1cccc(-c2ccccc2CN(C(=O)c2ccc(-c3ccc(C#N)cc3)o2)c2ccc(N3CCNCC3)cc2)c1
InChIKey: ONBBGDWEEADKDE-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 568.68, ALogP 6.75, HBA 6, HBD 1, PSA 81.74, QED 0.22
Compound (SMILES): N#Cc1ccc(-c2ccc(C(=O)N(Cc3ccccc3-c3cccnc3)c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: DMPYIDWDIPMNMX-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 539.64, ALogP 6.14, HBA 6, HBD 1, PSA 85.4, QED 0.27
Compound (SMILES): N#Cc1ccc(-c2ccc(C(=O)N(Cc3ccccc3-c3ccccn3)c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: MBETWUSANGLLRC-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 539.64, ALogP 6.14, HBA 6, HBD 1, PSA 85.4, QED 0.27
Compound (SMILES): N#Cc1ccc(-c2ccc(C(=O)N(Cc3ccccc3-c3cncnc3)c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: UAKHJDUBVXTVHZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 540.63, ALogP 5.53, HBA 7, HBD 1, PSA 98.29, QED 0.29
Compound (SMILES): COc1cncc(-c2ccccc2CN(C(=O)c2ccc(-c3ccc(C#N)cc3)o2)c2ccc(N3CCNCC3)cc2)c1
InChIKey: ZLXTUHCNUSBTSP-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 569.66, ALogP 6.15, HBA 7, HBD 1, PSA 94.63, QED 0.24
Compound (SMILES): COc1ccncc1-c1ccccc1CN(C(=O)c1ccc(-c2ccc(C#N)cc2)o1)c1ccc(N2CCNCC2)cc1
InChIKey: XSGBGNIHTMRFKW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 569.66, ALogP 6.15, HBA 7, HBD 1, PSA 94.63, QED 0.24
Compound (SMILES): COc1ccc(-c2ccccc2CN(C(=O)c2ccc(-c3ccc(C#N)cc3)o2)c2ccc(N3CCNCC3)cc2)cn1
InChIKey: RHRROJDGXFJBGI-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 569.66, ALogP 6.15, HBA 7, HBD 1, PSA 94.63, QED 0.24
Compound (SMILES): COc1cc(-c2ccccc2CN(C(=O)c2ccc(-c3ccc(C#N)cc3)o2)c2ccc(N3CCNCC3)cc2)ccn1
InChIKey: YLRPKLKBKJDOGT-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 569.66, ALogP 6.15, HBA 7, HBD 1, PSA 94.63, QED 0.24
Compound (SMILES): COc1ncc(-c2ccccc2CN(C(=O)c2ccc(-c3ccc(C#N)cc3)o2)c2ccc(N3CCNCC3)cc2)cn1
InChIKey: LGKZZXGYBQAUNW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 570.65, ALogP 5.54, HBA 8, HBD 1, PSA 107.52, QED 0.26
Compound (SMILES): COc1ccccc1-c1ccccc1CN(C(=O)c1ccc(-c2ccc(C#N)cc2)o1)c1ccc(N2CCNCC2)cc1
InChIKey: ZSLFCLPPHVEICK-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 568.68, ALogP 6.75, HBA 6, HBD 1, PSA 81.74, QED 0.22
Compound (SMILES): COc1ccccc1-c1ncccc1CN(C(=O)c1ccc(-c2ccc(C#N)cc2)o1)c1ccc(N2CCNCC2)cc1
InChIKey: DRABYIDPCBRDCS-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 569.67, ALogP 6.15, HBA 7, HBD 1, PSA 94.63, QED 0.24
Compound (SMILES): COc1ccncc1-c1ncccc1CN(C(=O)c1ccc(-c2ccc(C#N)cc2)o1)c1ccc(N2CCNCC2)cc1
InChIKey: ZCYJAOOUGMNXOF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 570.65, ALogP 5.54, HBA 8, HBD 1, PSA 107.52, QED 0.26
Compound (SMILES): N#Cc1ccc(-c2ccc(C(=O)N(Cc3cccnc3-c3cncnc3)c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: WGYUUPMIUJTERK-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 541.62, ALogP 4.93, HBA 8, HBD 1, PSA 111.18, QED 0.31
Compound (SMILES): N#Cc1ccc(-c2ccc(C(=O)N(Cc3ccccc3-c3ccccc3)c3ccc(N4CCNCC4)cc3)o2)cn1
InChIKey: QWQSWRHYUMLKRW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 539.64, ALogP 6.14, HBA 6, HBD 1, PSA 85.4, QED 0.27
Compound (SMILES): N#Cc1ccc(-c2ccc(C(=O)N(Cc3ccccc3-c3cccnc3)c3ccc(N4CCNCC4)cc3)o2)cn1
InChIKey: MAVLBZSYPTWIKY-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 540.63, ALogP 5.53, HBA 7, HBD 1, PSA 98.29, QED 0.29
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: PMGQVUWIUCIVNR-SANMLTNESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL by competitive fluorescence polarization assay
Measurement: Ki = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 627.75, ALogP 4.41, HBA 9, HBD 4, PSA 176.61, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: GDDBBINSPFXMKT-PPHZAIPVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL by competitive fluorescence polarization assay
Measurement: Ki = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 627.75, ALogP 4.41, HBA 9, HBD 4, PSA 176.61, QED 0.09
Compound (SMILES): CSCC[C@H](NC(C)=O)C(=O)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: KYPRCPIEBXYIAR-VWLOTQADSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL by competitive fluorescence polarization assay
Measurement: Ki = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 645.78, ALogP 4.11, HBA 10, HBD 4, PSA 176.61, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: FYLZETVUGWJRIK-LJAQVGFWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL by competitive fluorescence polarization assay
Measurement: Ki = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 661.76, ALogP 4.6, HBA 9, HBD 4, PSA 176.61, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: YCKNYAZFPVOKTN-HKBQPEDESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL by competitive fluorescence polarization assay
Measurement: Ki = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 700.8, ALogP 5.08, HBA 9, HBD 5, PSA 192.4, QED 0.05
Compound (SMILES): CC(=O)N[C@H](C(=O)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1)C(C)C
InChIKey: LZLVXOUQSNOSCL-SANMLTNESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL by competitive fluorescence polarization assay
Measurement: Ki = 16440 nM (pChEMBL 4.78000020980835)
Descriptors: MW 613.72, ALogP 4.02, HBA 9, HBD 4, PSA 176.61, QED 0.1
Compound (SMILES): O=C(Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1)c1ccccc1
InChIKey: TVPSJQIEGFPHDV-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL by competitive fluorescence polarization assay
Measurement: Ki = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 576.66, ALogP 5.17, HBA 8, HBD 3, PSA 147.51, QED 0.1
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(NC(=O)c2ccccc2F)cc1
InChIKey: XTYVWLNNUKIEBG-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL by competitive fluorescence polarization assay
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 594.65, ALogP 5.31, HBA 8, HBD 3, PSA 147.51, QED 0.09
Compound (SMILES): O=C(Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1)c1cccc(F)c1
InChIKey: NVSQVRFOVAFHAL-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL by competitive fluorescence polarization assay
Measurement: Ki = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 594.65, ALogP 5.31, HBA 8, HBD 3, PSA 147.51, QED 0.09
Compound (SMILES): O=C(Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1)c1ccc(F)cc1
InChIKey: AZLAFCAERPLUTD-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL by competitive fluorescence polarization assay
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 594.65, ALogP 5.31, HBA 8, HBD 3, PSA 147.51, QED 0.09
Compound (SMILES): O=C(Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1)c1ccc(Br)cc1
InChIKey: FXSMHFOLAPYERG-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL by competitive fluorescence polarization assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 655.55, ALogP 5.93, HBA 8, HBD 3, PSA 147.51, QED 0.08
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)NS(=O)(=O)c3ccc(NCCSc4ccccc4)c([N+](=O)[O-])c3)cc2)cc1
InChIKey: UXKLXWUPKCCRON-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL by competitive fluorescence polarization assay
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 606.68, ALogP 5.18, HBA 9, HBD 3, PSA 156.74, QED 0.09
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: AHJAPGPWWMVZDJ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL by competitive fluorescence polarization assay
Measurement: Ki = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 612.71, ALogP 4.72, HBA 9, HBD 3, PSA 164.58, QED 0.09
Compound (SMILES): OCc1cc(C(O)CNCCCCNCC(O)c2ccc(O)c(CO)c2)ccc1O
InChIKey: FNAGHHYOUJKYTB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2-adrenoceptor after 90 mins by liquid scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 420.51, ALogP 0.81, HBA 8, HBD 8, PSA 145.44, QED 0.22
Compound (SMILES): OCc1cc(C(O)CNCCCCCCNCC(O)c2ccc(O)c(CO)c2)ccc1O
InChIKey: GVASYDYIJZYDRO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2-adrenoceptor after 90 mins by liquid scintillation counting
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 448.56, ALogP 1.59, HBA 8, HBD 8, PSA 145.44, QED 0.19
Compound (SMILES): OCc1cc(C(O)CNC2CCC(CC3CCC(NCC(O)c4ccc(O)c(CO)c4)CC3)CC2)ccc1O
InChIKey: XUAZZMXQZOTBCE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2-adrenoceptor after 90 mins by liquid scintillation counting
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 542.72, ALogP 3.54, HBA 8, HBD 8, PSA 145.44, QED 0.2
Compound (SMILES): OCc1cc(C(O)CN[C@H]2CC[C@H](NCC(O)c3ccc(O)c(CO)c3)CC2)ccc1O
InChIKey: DKLSRAFLYIWYLN-VEDCIHCFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2-adrenoceptor after 90 mins by liquid scintillation counting
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 446.54, ALogP 1.34, HBA 8, HBD 8, PSA 145.44, QED 0.27
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nc2ccccc2s1
InChIKey: OCJVGCOMWKKZEN-TVWVQYNFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-8 production
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 523.72, ALogP 5.21, HBA 7, HBD 2, PSA 87.49, QED 0.53
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nc2ccccc2n1C
InChIKey: FAOAXBWBOTZQKG-NILAGYTISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-8 production
Measurement: IC50 = 69.3 nM (pChEMBL 7.159999847412109)
Descriptors: MW 520.7, ALogP 4.49, HBA 7, HBD 2, PSA 92.42, QED 0.58
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nc2ccccc2o1
InChIKey: ISCHCKNDILSKNJ-TVWVQYNFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-8 production
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 507.65, ALogP 4.74, HBA 7, HBD 2, PSA 100.63, QED 0.58
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nccc2ccccc12
InChIKey: CSKLWFNLWNFCCY-BYHALHFSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-8 production
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 517.69, ALogP 5.15, HBA 6, HBD 2, PSA 87.49, QED 0.55
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1ccc2ccccc2n1
InChIKey: BSABEXCGYNCVLE-XFBAUXGISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-8 production
Measurement: IC50 = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 517.69, ALogP 5.15, HBA 6, HBD 2, PSA 87.49, QED 0.55
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1cnc2ccccc2n1
InChIKey: IFONJDLMZNALJG-KXWCVXKPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-8 production
Measurement: IC50 = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 518.68, ALogP 4.55, HBA 7, HBD 2, PSA 100.38, QED 0.57
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1ncnc2ccccc12
InChIKey: KPOJXJVCCUJFHF-JPBLGFJOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-8 production
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 518.68, ALogP 4.55, HBA 7, HBD 2, PSA 100.38, QED 0.45
Compound (SMILES): Cc1cccc(SCC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)n1
InChIKey: JZVJRTGGBBBBGO-JCEIUHPQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-8 production
Measurement: IC50 = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 481.66, ALogP 4.31, HBA 6, HBD 2, PSA 87.49, QED 0.62
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nc2cccnc2s1
InChIKey: VCFBBMLFDTXNGZ-FKHBXXRNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-8 production
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 524.71, ALogP 4.61, HBA 8, HBD 2, PSA 100.38, QED 0.56
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nc2ccccc2[nH]1
InChIKey: SFHMKJAKPOQIRZ-ZLTCDQTRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-8 production
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 506.67, ALogP 4.48, HBA 6, HBD 3, PSA 103.28, QED 0.53
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nc2ncccc2o1
InChIKey: XQBNFJHPVDSLIM-LVAYKHKPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-8 production
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 508.64, ALogP 4.14, HBA 8, HBD 2, PSA 113.52, QED 0.59
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nnc(-c2ccccc2)o1
InChIKey: KGKXAKYOMFUCOT-HEMRQEIGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-8 production
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 534.68, ALogP 4.65, HBA 8, HBD 2, PSA 113.52, QED 0.53
Compound (SMILES): Cc1ccc2nc(Cl)c(/C=C/C(=O)c3ccsc3)cc2c1
InChIKey: ZBELHGPRKUJRPH-HWKANZROSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 287.28 nM (pChEMBL 6.539999961853027)
Descriptors: MW 313.81, ALogP 5.15, HBA 3, HBD 0, PSA 29.96, QED 0.38
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1cccc(OCc2cn(CC(=O)Nc3ccccc3Oc3ccccc3)nn2)c1
InChIKey: YYPSQQCABCMDBM-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 2059 nM (pChEMBL 5.690000057220459)
Descriptors: MW 606.66, ALogP 5.3, HBA 10, HBD 2, PSA 129.37, QED 0.2
Compound (SMILES): COc1cc2oc(=O)c(C)c(C)c2cc1OCCCN1CCN(c2ccccc2OC)CC1.Cl
InChIKey: XMONKHCPLIYQCY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat brain cortical homogenate
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 452.55, ALogP 4.02, HBA 7, HBD 0, PSA 64.38, QED 0.38
Compound (SMILES): COc1ccccc1NCc1cc(=O)oc2cc3oc4ccccc4c3cc12
InChIKey: VVIKQVODDMCZOV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 371.39, ALogP 5.31, HBA 5, HBD 1, PSA 64.61, QED 0.43
Compound (SMILES): COc1cc2c(C)c(OC)c(=O)oc2cc1OCCCCOc1cc(O)cc(N(C)C)c1
InChIKey: XPLUXJZLCXRYPW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 443.5, ALogP 4.13, HBA 8, HBD 1, PSA 90.6, QED 0.37
Compound (SMILES): COc1cc2oc(=O)c(OCCCCOc3cc(O)cc(N(C)C)c3)c(C)c2cc1OC
InChIKey: INGQQCBCWQDABA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 0.236 nM (pChEMBL 9.630000114440918)
Descriptors: MW 443.5, ALogP 4.13, HBA 8, HBD 1, PSA 90.6, QED 0.37
Compound (SMILES): Cn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@H](C(=O)O)CC4)cc3o2)c2ccccc21
InChIKey: OSSFWZIKAGQQEL-CMOCDZPBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 533.6, ALogP 5.13, HBA 6, HBD 1, PSA 97.8, QED 0.35
Compound (SMILES): Cn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@H](C(=O)O)CC4)cc3o2)c2ccc(F)cc21
InChIKey: GDYPRBAADFBBDH-QESAQDPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 551.59, ALogP 5.27, HBA 6, HBD 1, PSA 97.8, QED 0.34
Compound (SMILES): Cn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@H](C(=O)O)CC4)cc3o2)c2cc(F)ccc21
InChIKey: LOGNSLPWOMNXTI-QESAQDPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 551.59, ALogP 5.27, HBA 6, HBD 1, PSA 97.8, QED 0.34
Compound (SMILES): Cn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@H](C(=O)O)CC4)cc3o2)c2cc(Cl)ccc21
InChIKey: VIIOMZYIPJNUER-QESAQDPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 568.05, ALogP 5.78, HBA 6, HBD 1, PSA 97.8, QED 0.3
Compound (SMILES): Cn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@H](C(=O)O)CC4)c(F)c3o2)c2ccccc21
InChIKey: FFKODGIPAJTKDS-VMXMFDLUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 551.59, ALogP 5.27, HBA 6, HBD 1, PSA 97.8, QED 0.34
Compound (SMILES): Cn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@H](C(=O)O)CC4)c(F)c3o2)c2cc(F)ccc21
InChIKey: CYLZWGSNSREJFE-FIRPJDEBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 569.58, ALogP 5.41, HBA 6, HBD 1, PSA 97.8, QED 0.32
Compound (SMILES): Cn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@H](C(=O)O)CC4)cc3o2)c2cccnc21
InChIKey: XDFFFPPAVUHKHP-TUFLPTIASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 534.59, ALogP 4.52, HBA 7, HBD 1, PSA 110.69, QED 0.37
Compound (SMILES): O=C(Cc1ccc2nc(-c3ccccc3)oc2c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: YYPYZVJQCHYCQK-CMOCDZPBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 480.54, ALogP 4.64, HBA 5, HBD 1, PSA 92.87, QED 0.53
Compound (SMILES): O=C(Cc1ccc2nc(-c3cccc4ccccc34)oc2c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: ALCHMRILFLZKQW-ZJZGAYNASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 530.6, ALogP 5.79, HBA 5, HBD 1, PSA 92.87, QED 0.33
Compound (SMILES): O=C(Cc1ccc2nc(-c3ccnc4ccccc34)oc2c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: ZIFKLSNKEKHEPU-CMOCDZPBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 531.58, ALogP 5.18, HBA 6, HBD 1, PSA 105.76, QED 0.35
Compound (SMILES): O=C(Cc1ccc2nc(-c3nccc4ccccc34)oc2c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: WNQUVFMTQYTVDH-MLCQCVOFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 531.58, ALogP 5.18, HBA 6, HBD 1, PSA 105.76, QED 0.35
Compound (SMILES): O=C(Cc1ccc(Nc2nc3ccccc3s2)c(Cl)c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: JUALUGRTNSEMOU-MUGJNUQGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 546.06, ALogP 5.83, HBA 6, HBD 2, PSA 91.76, QED 0.37
Compound (SMILES): Cc1ccc2nc(Nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@H](C(=O)O)CC4)cc3Cl)sc2c1
InChIKey: LZMUUMQPYPLONE-TUFLPTIASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 560.09, ALogP 6.14, HBA 6, HBD 2, PSA 91.76, QED 0.34
Compound (SMILES): O=C(Cc1ccc(Nc2nc3ccc(F)cc3s2)c(Cl)c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: HKNZINPMMJEGBZ-LEAZDLGRSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 564.05, ALogP 5.97, HBA 6, HBD 2, PSA 91.76, QED 0.35
Compound (SMILES): O=C(Cc1ccc(Nc2nc3ccc(Cl)cc3s2)c(Cl)c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: RVFJNYHTWITRPR-LEAZDLGRSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 580.51, ALogP 6.49, HBA 6, HBD 2, PSA 91.76, QED 0.32