lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CCN(C)CCCCCCCCCCN(C)CCC(=O)N1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
InChIKey: AATUHPZQANSFHE-AWWWNVPUSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in rat serum
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 821.16, ALogP 7.44, HBA 6, HBD 2, PSA 112.82, QED 0.13
Compound (SMILES): C[C@H]1CC[C@H](NCc2ccc3c(c2)Cc2c(-c4ccc(C(=O)O)cc4)n[nH]c2-3)CC1
InChIKey: MEDLHZCDTXWLOC-SGNKCFNYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 401.51, ALogP 5.01, HBA 3, HBD 3, PSA 78.01, QED 0.44
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CCN(C)CCCCCCCCCCCCN(C)CCC(=O)N1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
InChIKey: TUYZMCKAYFZSRO-OGOZHRJYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in rat serum
Measurement: IC50 = 88400 nM (pChEMBL 4.050000190734863)
Descriptors: MW 849.22, ALogP 8.22, HBA 6, HBD 2, PSA 112.82, QED 0.11
Compound (SMILES): C[C@H]1CC[C@@H](NCc2ccc3c(c2)Cc2c(-c4ccc(C(=O)O)cc4)n[nH]c2-3)CC1
InChIKey: MEDLHZCDTXWLOC-GSXCWMCISA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 401.51, ALogP 5.01, HBA 3, HBD 3, PSA 78.01, QED 0.44
Compound (SMILES): O=C(O)c1ccc(-c2n[nH]c3c2Cc2cc(CN4CCC(O)CC4)ccc2-3)cc1
InChIKey: BTAXBQBKBCHPOQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of cell proliferation in human HeLa cells by MTS assay
Measurement: EC50 > 59000 nM (pChEMBL 4.229000091552734)
Descriptors: MW 389.46, ALogP 3.3, HBA 4, HBD 3, PSA 89.45, QED 0.5
Compound (SMILES): O=C(O)c1ccc(-c2n[nH]c3c2Cc2cc(CN4CCOCC4)ccc2-3)cc1
InChIKey: RBWGJLYQRAOHKO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of cell proliferation in human HeLa cells by MTS assay
Measurement: EC50 > 59000 nM (pChEMBL 4.229000091552734)
Descriptors: MW 375.43, ALogP 3.18, HBA 4, HBD 2, PSA 78.45, QED 0.57
Compound (SMILES): O=C(O)c1ccc(-c2n[nH]c3c2Cc2cc(CN[C@H]4CC[C@H](O)CC4)ccc2-3)cc1
InChIKey: UBWUSBASJVPSHE-WGSAOQKQSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of cell proliferation in human HeLa cells by MTS assay
Measurement: EC50 > 59000 nM (pChEMBL 4.229000091552734)
Descriptors: MW 403.48, ALogP 3.74, HBA 4, HBD 4, PSA 98.24, QED 0.41
Compound (SMILES): O=C(O)c1ccc(-c2n[nH]c3c2Cc2cc(C(=O)N[C@H]4CC[C@H](O)CC4)ccc2-3)cc1
InChIKey: IZDSHDSXSNHJNL-IYARVYRRSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of cell proliferation in human HeLa cells by MTS assay
Measurement: EC50 > 59000 nM (pChEMBL 4.229000091552734)
Descriptors: MW 417.47, ALogP 3.38, HBA 4, HBD 4, PSA 115.31, QED 0.41
Compound (SMILES): NC(=O)c1ccc(-c2n[nH]c3c2Cc2cc(CN4CCOCC4)ccc2-3)cc1
InChIKey: POQDPXKTMXKNPI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of cell proliferation in human HeLa cells by MTS assay
Measurement: EC50 > 59000 nM (pChEMBL 4.229000091552734)
Descriptors: MW 374.44, ALogP 2.58, HBA 4, HBD 2, PSA 84.24, QED 0.58
Compound (SMILES): Oc1ccc(-c2ccc(-c3n[nH]c4c3Cc3cc(CN5CCC(O)CC5)ccc3-4)cc2)cc1
InChIKey: CTVYVVBTBHTZBT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of cell proliferation in human HeLa cells by MTS assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 437.54, ALogP 4.98, HBA 4, HBD 3, PSA 72.38, QED 0.37
Compound (SMILES): Oc1ccc(-c2ccc(-c3n[nH]c4c3Cc3cc(CN[C@H]5CC[C@H](O)CC5)ccc3-4)cc2)cc1
InChIKey: OWEWWKZBRPUVAP-ALOJWSFFSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of cell proliferation in human HeLa cells by MTS assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 451.57, ALogP 5.41, HBA 4, HBD 4, PSA 81.17, QED 0.29
Compound (SMILES): Cc1cnc(CNCc2ccc3c(c2)Cc2c(-c4ccc(-c5ccc(O)cc5)cc4)n[nH]c2-3)cn1
InChIKey: WZEQQBUDSLBCJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of cell proliferation in human HeLa cells by MTS assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 459.55, ALogP 5.41, HBA 5, HBD 3, PSA 86.72, QED 0.31
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)c1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
InChIKey: VKPCXCHYSBVEMW-HCGLCNNCSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of cell proliferation in human HeLa cells by MTS assay
Measurement: EC50 > 59000 nM (pChEMBL 4.229000091552734)
Descriptors: MW 465.55, ALogP 5.05, HBA 4, HBD 4, PSA 98.24, QED 0.3
Compound (SMILES): O=C(NCc1ccncc1)c1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2
InChIKey: FTEBJMPQIWYFGP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of cell proliferation in human HeLa cells by MTS assay
Measurement: EC50 > 59000 nM (pChEMBL 4.229000091552734)
Descriptors: MW 458.52, ALogP 5.35, HBA 4, HBD 3, PSA 90.9, QED 0.32
Compound (SMILES): O=C(c1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2)N1CCC(O)CC1
InChIKey: ROMVJPWTULAPJB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of cell proliferation in human HeLa cells by MTS assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.53, ALogP 4.62, HBA 4, HBD 3, PSA 89.45, QED 0.37
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(C)CCCCCCCCCCN(C)Cc1cccnc1
InChIKey: LADGDOYZRPTNLJ-WWEBLFKJSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in rat serum
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 587.85, ALogP 5.91, HBA 5, HBD 1, PSA 72.54, QED 0.21
Compound (SMILES): COc1ccccc1CN(C)CCCCCCCCCCN(C)CC(=O)N1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
InChIKey: BWSSOVPALRZCNH-GJITUFOTSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in rat serum
Measurement: IC50 = 8650 nM (pChEMBL 5.059999942779541)
Descriptors: MW 616.89, ALogP 6.52, HBA 5, HBD 1, PSA 68.88, QED 0.17
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(C)CCCCCCCCCCN(C)Cc1ccc(F)cc1
InChIKey: IQJFWBFLHKBIGS-WHMCYVJPSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in rat serum
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 604.86, ALogP 6.65, HBA 4, HBD 1, PSA 59.65, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)P(=O)(O)CC(C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: VTXVJJPVSDWYLH-ZHYMVPAZSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in HEK293 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 970.02, ALogP 0.37, HBA 12, HBD 12, PSA 387.12, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: CFIWWTUUSMMDDA-IQRKPKHNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain (1 to 460 amino acids) assessed as inhibition of proteolytic cleavage of Rhodamine-EVNLDAEFK-Quencher substrate after 35 mins by FRET assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 936.07, ALogP -0.11, HBA 12, HBD 12, PSA 370.05, QED 0.05
Compound (SMILES): COc1ccc(CC(=O)c2ccc(O)cc2O)cc1
InChIKey: XHBZOAYMBBUURD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 258.27, ALogP 2.53, HBA 4, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2c(O)c(O)ccc12
InChIKey: BMZFZTMWBCFKSS-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Mus musculus
UniProt: P11344
Assay: Inhibition of tyrosinase in mouse Melan-a cells by ELISA
Measurement: IC50 = 11210 nM (pChEMBL 4.949999809265137)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIKey: OQGLRMIBYLADSW-RRMPHLOHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]naltrindole binding to opioid receptor delta 1 of Chinese hamster ovary membrane
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 353.54, ALogP 4.35, HBA 4, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CCC1
InChIKey: HEIQNYAVPBPIJD-DKZVUGQWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]naltrindole binding to opioid receptor delta 1 of Chinese hamster ovary membrane
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 367.56, ALogP 4.74, HBA 4, HBD 1, PSA 42.15, QED 0.83
Compound (SMILES): Nc1nc2cc3c(cc2o1)[C@@]12CCCC[C@H]1[C@@H](C3)N(CC1CC1)CC2
InChIKey: IZIZYUAWSQWDRE-RRMPHLOHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO membrane
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 337.47, ALogP 3.88, HBA 4, HBD 1, PSA 55.29, QED 0.9
Compound (SMILES): Nc1nc2cc3c(cc2o1)[C@@]12CCCC[C@H]1[C@@H](C3)N(CC1CCC1)CC2
InChIKey: ANNRJHLKKKJIJA-DKZVUGQWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO membrane
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 351.49, ALogP 4.27, HBA 4, HBD 1, PSA 55.29, QED 0.88
Compound (SMILES): O=c1[nH]c2cc3c(cc2o1)[C@@]12CCCC[C@H]1[C@@H](C3)N(CC1CC1)CC2
InChIKey: QLWCMBZVQJGYTM-RRMPHLOHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO membrane
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 338.45, ALogP 3.59, HBA 3, HBD 1, PSA 49.24, QED 0.91
Compound (SMILES): O=c1[nH]c2cc3c(cc2o1)[C@@]12CCCC[C@H]1[C@@H](C3)N(CC1CCC1)CC2
InChIKey: PSLNEDDFOIXXGT-DKZVUGQWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO membrane
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 352.48, ALogP 3.98, HBA 3, HBD 1, PSA 49.24, QED 0.89
Compound (SMILES): NC(=O)Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: HEUGOTHWUMOSSR-FBBABVLZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO membrane
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 339.48, ALogP 3.65, HBA 2, HBD 2, PSA 58.36, QED 0.88
Compound (SMILES): NC(=O)Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: UYFRBZFZZCVVGT-CZTZKLFOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO membrane
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 353.51, ALogP 4.04, HBA 2, HBD 2, PSA 58.36, QED 0.86
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: NXVBILHYMWWGLP-CZTZKLFOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO membrane
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 353.51, ALogP 3.91, HBA 2, HBD 2, PSA 44.37, QED 0.87
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: URMRSPJBIISGIL-XKCSPQBFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO membrane
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 367.54, ALogP 4.3, HBA 2, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCCCN2)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: GKUSSAQLGPYTOR-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 524.36, ALogP 2.23, HBA 8, HBD 7, PSA 172.38, QED 0.28
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCCCN2)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: WFUPBFSKWZGBJT-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 508.36, ALogP 2.52, HBA 7, HBD 6, PSA 152.15, QED 0.32
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: ZABQRLFKWHUGJA-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 540.36, ALogP 1.2, HBA 9, HBD 8, PSA 192.61, QED 0.24
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: IXHZPLJXSCDPAS-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human 293 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 524.36, ALogP 1.49, HBA 8, HBD 7, PSA 172.38, QED 0.27
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: XXOIQPIKLKAJIY-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 526.35, ALogP 2.47, HBA 7, HBD 6, PSA 152.15, QED 0.31
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: MUGXXJNRWJZZRJ-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 542.35, ALogP 2.18, HBA 8, HBD 7, PSA 172.38, QED 0.27
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: WNZTYSHUDOLBNT-MRXNPFEDSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 527.34, ALogP 1.87, HBA 8, HBD 6, PSA 165.04, QED 0.3
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCCCN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: IJRJCIADVPCXMB-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 568.81, ALogP 2.34, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCCCN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: OQELWPYFUNIEIP-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 6543 nM (pChEMBL 5.179999828338623)
Descriptors: MW 552.81, ALogP 2.63, HBA 7, HBD 6, PSA 152.15, QED 0.29
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: XROUNTCRSNMMAO-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human 293 cells
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 584.81, ALogP 1.31, HBA 9, HBD 8, PSA 192.61, QED 0.23
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: XROUNTCRSNMMAO-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at alpha2bbeta3 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 584.81, ALogP 1.31, HBA 9, HBD 8, PSA 192.61, QED 0.23
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: ZVWOHDXJRJMLIS-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 3532 nM (pChEMBL 5.449999809265137)
Descriptors: MW 568.81, ALogP 1.6, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCC(N(Cc3ccc4ccc(C(=N)N)cc4c3)S(C)(=O)=O)CC2)c1
InChIKey: NUJNUGQNJZROPN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 560.7, ALogP 2.76, HBA 7, HBD 2, PSA 143.09, QED 0.3
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: IJCLIKANGQOCLK-MRXNPFEDSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human 293 cells
Measurement: IC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 569.8, ALogP 1, HBA 9, HBD 7, PSA 185.27, QED 0.24
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCC(N(Cc3ccc4ccc(C(=N)N)cc4c3)C(C)=O)CC2)c1
InChIKey: QWLVBZMTHXDFED-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 524.64, ALogP 3.34, HBA 6, HBD 2, PSA 126.02, QED 0.34
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: IJCLIKANGQOCLK-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at alpha2bbeta3 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 569.8, ALogP 1, HBA 9, HBD 7, PSA 185.27, QED 0.24
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCC(N(Cc3ccc4ccc(C(=N)N)cc4c3)S(=O)(=O)CC(=O)O)CC2)c1
InChIKey: XFGCXTXGHFXVPV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 604.71, ALogP 2.21, HBA 8, HBD 3, PSA 180.39, QED 0.22
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: AFUIMRFSSKKBHP-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 1416 nM (pChEMBL 5.849999904632568)
Descriptors: MW 570.8, ALogP 2.58, HBA 7, HBD 6, PSA 152.15, QED 0.29
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCC(N(Cc3ccc4ccc(C(=N)N)cc4c3)C(=O)CC(=O)O)CC2)c1
InChIKey: HSPYEJCVHDDLAJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 568.65, ALogP 2.8, HBA 7, HBD 3, PSA 163.32, QED 0.19
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCC(N(C/C=C/c3cccc(C(=N)N)c3)S(=O)(=O)CC(=O)O)CC2)c1
InChIKey: CXLUJOPSFZJSPF-GQCTYLIASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 580.69, ALogP 1.57, HBA 8, HBD 3, PSA 180.39, QED 0.25
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCC(N(C/C=C/c3cccc(C(=N)N)c3)C(=O)CC(=O)O)CC2)c1
InChIKey: HLQXAHPYUSCBIR-GQCTYLIASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 544.63, ALogP 2.16, HBA 7, HBD 3, PSA 163.32, QED 0.22
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: ILGKSKZHUCGGFE-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 586.8, ALogP 2.28, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)(F)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: XAUUUINGDJNDAE-MRXNPFEDSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 7258 nM (pChEMBL 5.139999866485596)
Descriptors: MW 604.79, ALogP 2.58, HBA 8, HBD 7, PSA 172.38, QED 0.24
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: OKMVRVVDHINCBY-MRXNPFEDSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 1835 nM (pChEMBL 5.739999771118164)
Descriptors: MW 571.79, ALogP 1.97, HBA 8, HBD 6, PSA 165.04, QED 0.28
Compound (SMILES): Nc1cc(NC2=NCC(F)CN2)cc(C(=O)NCC(=O)N[C@H](CC(=O)O)c2cc(Cl)cc(Br)c2O)c1
InChIKey: VVBLGIYMOTVSBM-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 3443 nM (pChEMBL 5.460000038146973)
Descriptors: MW 585.82, ALogP 2.16, HBA 8, HBD 7, PSA 178.17, QED 0.23
Compound (SMILES): Nc1cc(NC2=NCC(O)CN2)cc(C(=O)NCC(=O)N[C@H](CC(=O)O)c2cc(Cl)cc(Br)c2O)c1
InChIKey: IFSFMYKCQAKBNP-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 8624 nM (pChEMBL 5.059999942779541)
Descriptors: MW 583.83, ALogP 1.18, HBA 9, HBD 8, PSA 198.4, QED 0.21
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCCCN2)c1)c1cc(Br)cc(Cl)c1O
InChIKey: MNNUKWAWKUXHAR-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 568.81, ALogP 2.34, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCCCN2)c1)c1cc(Br)cc(Cl)c1O
InChIKey: KYMYJDIPQZZZAK-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 552.81, ALogP 2.63, HBA 7, HBD 6, PSA 152.15, QED 0.29
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Br)cc(Cl)c1O
InChIKey: NGGOJXBEPPGLTQ-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 584.81, ALogP 1.31, HBA 9, HBD 8, PSA 192.61, QED 0.23
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCC(O)CN2)c1)c1cc(Br)cc(Cl)c1O
InChIKey: HHNHNFMVQIXWSQ-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 568.81, ALogP 1.6, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(O)CN2)c1)c1cc(Br)cc(Cl)c1O
InChIKey: QJRITOQZSDZOAP-MRXNPFEDSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 22804 nM (pChEMBL 4.639999866485596)
Descriptors: MW 569.8, ALogP 1, HBA 9, HBD 7, PSA 185.27, QED 0.24
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCC(F)CN2)c1)c1cc(Br)cc(Cl)c1O
InChIKey: ZCXXOBHMRHIAIP-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 570.8, ALogP 2.58, HBA 7, HBD 6, PSA 152.15, QED 0.29
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)c1cc(Br)cc(Cl)c1O
InChIKey: UUMKXTZIYJFUCF-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 586.8, ALogP 2.28, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): Nc1cc(NC2=NCC(O)CN2)cc(C(=O)NCC(=O)N[C@H](CC(=O)O)c2cc(Br)cc(Cl)c2O)c1
InChIKey: VTGSSXJFMPXTCV-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 583.83, ALogP 1.18, HBA 9, HBD 8, PSA 198.4, QED 0.21
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Br)cc(Br)c1O
InChIKey: NFGCCSJOLREWKI-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 629.26, ALogP 1.42, HBA 9, HBD 8, PSA 192.61, QED 0.21
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCCCN2)c1)c1cc(Br)cc(Br)c1O
InChIKey: KWBPINCWAHJKIC-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 613.26, ALogP 2.45, HBA 8, HBD 7, PSA 172.38, QED 0.24
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCCCN2)c1)c1cc(Br)cc(Br)c1O
InChIKey: WJNGRFDBJHFDKP-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 3211 nM (pChEMBL 5.489999771118164)
Descriptors: MW 597.26, ALogP 2.74, HBA 7, HBD 6, PSA 152.15, QED 0.27
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCC(O)CN2)c1)c1cc(Br)cc(Br)c1O
InChIKey: WKZORJBTTCKNTJ-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 613.26, ALogP 1.71, HBA 8, HBD 7, PSA 172.38, QED 0.24
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(O)CN2)c1)c1cc(Br)cc(Br)c1O
InChIKey: SKJCBBFQVYENKE-MRXNPFEDSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 1755 nM (pChEMBL 5.760000228881836)
Descriptors: MW 614.25, ALogP 1.11, HBA 9, HBD 7, PSA 185.27, QED 0.23
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)c1cc(Br)cc(Br)c1O
InChIKey: DMVWNLCEWNTMAB-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 631.25, ALogP 2.39, HBA 8, HBD 7, PSA 172.38, QED 0.23
Compound (SMILES): Nc1cc(NC2=NCC(O)CN2)cc(C(=O)NCC(=O)N[C@H](CC(=O)O)c2cc(Br)cc(Br)c2O)c1
InChIKey: KZZLYROOUGCLNL-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 628.28, ALogP 1.29, HBA 9, HBD 8, PSA 198.4, QED 0.2
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCCCN2)c1)c1cc(Cl)cc(I)c1O
InChIKey: YDQTWKRVLUZLDQ-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human 293 cells
Measurement: IC50 = 1777 nM (pChEMBL 5.75)
Descriptors: MW 615.81, ALogP 2.18, HBA 8, HBD 7, PSA 172.38, QED 0.22
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCCCN2)c1)c1cc(Cl)cc(I)c1O
InChIKey: IFKFSAHIPPEKLK-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 599.81, ALogP 2.47, HBA 7, HBD 6, PSA 152.15, QED 0.26
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(I)c1O
InChIKey: HHVOIWMCAIXSEA-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 631.81, ALogP 1.15, HBA 9, HBD 8, PSA 192.61, QED 0.2
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(I)c1O
InChIKey: XKDMJLUJUJKDAI-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 11475 nM (pChEMBL 4.940000057220459)
Descriptors: MW 615.81, ALogP 1.44, HBA 8, HBD 7, PSA 172.38, QED 0.22
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(I)c1O
InChIKey: NJYANYJRXWBRFZ-MRXNPFEDSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human 293 cells
Measurement: IC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 616.8, ALogP 0.84, HBA 9, HBD 7, PSA 185.27, QED 0.21
Compound (SMILES): Nc1cc(NC2=NCC(O)CN2)cc(C(=O)NCC(=O)N[C@H](CC(=O)O)c2cc(Cl)cc(I)c2O)c1
InChIKey: ANPKMPZUZYQLPH-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 12253 nM (pChEMBL 4.909999847412109)
Descriptors: MW 630.83, ALogP 1.03, HBA 9, HBD 8, PSA 198.4, QED 0.16
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(I)c1O
InChIKey: VWUFMKLHUVRYGA-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human 293 cells
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 633.8, ALogP 2.13, HBA 8, HBD 7, PSA 172.38, QED 0.22
Compound (SMILES): Cc1cc(Cl)cc([C@@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1O
InChIKey: GXRKFNQFQYXRHQ-GOSISDBHSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 519.94, ALogP 0.85, HBA 9, HBD 8, PSA 192.61, QED 0.25
Compound (SMILES): Cc1cc(C)c(O)c([C@@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1
InChIKey: FMEVGRFJSOMYRX-LJQANCHMSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 499.52, ALogP 0.51, HBA 9, HBD 8, PSA 192.61, QED 0.26
Compound (SMILES): Cc1cc(C)c(O)c([C@@H](CC(=O)O)NC(=O)CNC(=O)c2cc(N)cc(NC3=NCC(F)CN3)c2)c1
InChIKey: URDBOWYEVUVRDS-LJQANCHMSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 500.53, ALogP 1.36, HBA 8, HBD 7, PSA 178.17, QED 0.27
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)c1cc(Br)cc(Br)c1
InChIKey: XVOQGTVDXXETSK-GOSISDBHSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 615.25, ALogP 2.69, HBA 7, HBD 6, PSA 152.15, QED 0.27
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(F)CN3)c2)c1
InChIKey: QCDPTZILQWUNEY-HXUWFJFHSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 485.52, ALogP 1.78, HBA 7, HBD 6, PSA 152.15, QED 0.33
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(Br)c1
InChIKey: NBSGEIIRYGEOKJ-GOSISDBHSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 570.8, ALogP 2.58, HBA 7, HBD 6, PSA 152.15, QED 0.29
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(Cl)c1
InChIKey: AEBLSZJRJOJQBT-GOSISDBHSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 526.35, ALogP 2.47, HBA 7, HBD 6, PSA 152.15, QED 0.31
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)c1cc(Br)cc(I)c1
InChIKey: DVIJUBADZCIIOA-GOSISDBHSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-V-beta-6 integrin receptor in human HT29 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 662.25, ALogP 2.53, HBA 7, HBD 6, PSA 152.15, QED 0.24
Compound (SMILES): O=c1ccc2c(O)c3ccoc3cc2o1
InChIKey: GIJHDGJRTUSBJR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 202.16, ALogP 2.24, HBA 4, HBD 1, PSA 63.58, QED 0.57
Compound (SMILES): CSCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S
InChIKey: MGWJFVUZXCZWFY-LCFDYFRESA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Displacement of Flu-Bak peptide from recombinant antiapoptotic Bcl-w protein by fluorescence polarization assay
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 432.39, ALogP 3.86, HBA 5, HBD 1, PSA 57.61, QED 0.54
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S
InChIKey: YWNIWYSIZUOBBC-NBPJVQFTSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Displacement of Flu-Bak peptide from recombinant antiapoptotic Bcl-w protein by fluorescence polarization assay
Measurement: Ki = 54200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 487.4, ALogP 4.83, HBA 4, HBD 2, PSA 73.4, QED 0.4
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S
InChIKey: NWNRPXAZPNUBGV-CNYBTUBUSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Displacement of Flu-Bak peptide from recombinant antiapoptotic Bcl-w protein by fluorescence polarization assay
Measurement: Ki = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 448.36, ALogP 4.35, HBA 4, HBD 1, PSA 57.61, QED 0.54
Compound (SMILES): CCC/C(=C1/SC(=S)N([C@@H](Cc2ccccc2)C(=O)O)C1=O)c1ccccc1
InChIKey: KAOXISQJUWHXIJ-VZCCSQPZSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Displacement of Flu-Bak peptide from recombinant antiapoptotic Bcl-w protein by fluorescence polarization assay
Measurement: Ki = 41100 nM (pChEMBL 4.389999866485596)
Descriptors: MW 411.55, ALogP 4.75, HBA 4, HBD 1, PSA 57.61, QED 0.53
Compound (SMILES): CC(C)C[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S
InChIKey: DZWDQBUUVQBNOI-OEMOTLHWSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Displacement of Flu-Bak peptide from recombinant antiapoptotic Bcl-w protein by fluorescence polarization assay
Measurement: Ki = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 414.35, ALogP 4.15, HBA 4, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): CCC/C(=C1/SC(=S)N([C@@H](CC(C)C)C(=O)O)C1=O)c1ccccc1
InChIKey: LTESOAGUHITHPM-RIBQPWQFSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Displacement of Flu-Bak peptide from recombinant antiapoptotic Bcl-w protein by fluorescence polarization assay
Measurement: Ki = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 377.53, ALogP 4.56, HBA 4, HBD 1, PSA 57.61, QED 0.56
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@@H]1N2C
InChIKey: SIIICDNNMDMWCI-KBXIAJHMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in COS1 cell membrane
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: XRGOEISCAQSORF-GHMZBOCLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in COS1 cell membrane
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 302.2, ALogP 3.2, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): C/C(=C1/SC(=S)N([C@@H](CC(C)C)C(=O)O)C1=O)c1ccccc1
InChIKey: SCEVCEGSVQEIQX-UROBUVALSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Displacement of Flu-Bak peptide from recombinant antiapoptotic Bcl-w protein by fluorescence polarization assay
Measurement: Ki = 58300 nM (pChEMBL 4.230000019073486)
Descriptors: MW 349.48, ALogP 3.78, HBA 4, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): CC(C)C[C@@H](C(=O)O)N1C(=O)C(=C(c2ccccc2)c2ccccc2)SC1=S
InChIKey: HXLIPKYDERBHRB-KRWDZBQOSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Displacement of Flu-Bak peptide from recombinant antiapoptotic Bcl-w protein by fluorescence polarization assay
Measurement: Ki = 61900 nM (pChEMBL 4.210000038146973)
Descriptors: MW 411.55, ALogP 4.81, HBA 4, HBD 1, PSA 57.61, QED 0.55
Compound (SMILES): CC(C)C[C@@H](C(=O)O)N1C(=O)/C(=C(\c2ccccc2)c2ccc(-c3ccccc3)cc2)SC1=S
InChIKey: VOAXBLPJWRNYKU-KGEYNJJLSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Displacement of Flu-Bak peptide from recombinant antiapoptotic Bcl-w protein by fluorescence polarization assay
Measurement: Ki = 6980 nM (pChEMBL 5.159999847412109)
Descriptors: MW 487.65, ALogP 6.47, HBA 4, HBD 1, PSA 57.61, QED 0.31
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccccc1
InChIKey: WMVXAQQBRYETCJ-CHWSQXEVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in COS1 cell membrane
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 233.31, ALogP 1.89, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@H]1c1ccccc1
InChIKey: WMVXAQQBRYETCJ-QWHCGFSZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in COS1 cell membrane
Measurement: Ki = 46700 nM (pChEMBL 4.329999923706055)
Descriptors: MW 233.31, ALogP 1.89, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@H]1c1ccc(I)cc1
InChIKey: MXCAKGCIGZRYGJ-QWHCGFSZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in COS1 cell membrane
Measurement: Ki = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 359.21, ALogP 2.5, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CCOC(=O)C1=C(c2ccc3ccccc3c2)CCNC1
InChIKey: XYPXWICAIAFXBP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in COS1 cell membrane
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 281.36, ALogP 3.15, HBA 3, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CCOC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CCNC1
InChIKey: GKCCZGXUGNBNGL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in COS1 cell membrane
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 300.18, ALogP 3.3, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCOC(=O)C1=C(c2cccc([N+](=O)[O-])c2)CCNC1
InChIKey: SDIRDYYWJCYZFU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in COS1 cell membrane
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 276.29, ALogP 1.9, HBA 5, HBD 1, PSA 81.47, QED 0.52
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CCC1
InChIKey: ZKDZVMXERDGTGV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in COS1 cell membrane
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 271.14, ALogP 4.1, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)cc2)CCC1
InChIKey: FPYUHFVUAJRFHA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake in human DAT expressed in COS1 cell membrane
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 236.7, ALogP 3.45, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): COC(=O)C1=C(c2cccc(Cl)c2)CCC1
InChIKey: WLWFROPHDLATTA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake in human DAT expressed in COS1 cell membrane
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 236.7, ALogP 3.45, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): COC(=O)C1=C(c2ccc3ccccc3c2)CCC1
InChIKey: QGGSNXQBFWAFCC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in COS1 cell membrane
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 252.31, ALogP 3.95, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CCCC1
InChIKey: BQCMCDRDLYXGDO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in COS1 cell membrane
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 285.17, ALogP 4.49, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)cc2)CCCC1
InChIKey: FYXXKYRAPMHRTN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in COS1 cell membrane
Measurement: Ki = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 250.72, ALogP 3.84, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): COC(=O)C1=C(c2cccc(Cl)c2)CCCC1
InChIKey: BGHABJXKIQKRJZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in COS1 cell membrane
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 250.72, ALogP 3.84, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): COC(=O)C1=C(c2ccc3ccccc3c2)CCCC1
InChIKey: BLAXQDSTBRMZPC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in COS1 cell membrane
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 266.34, ALogP 4.34, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: JCGZOWXIYHYCOD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in COS1 cell membrane
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 299.2, ALogP 4.88, HBA 2, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): NC(C(=O)O)[C@H]1[C@H](c2ccccc2)[C@@H]1P(=O)(O)O
InChIKey: DLDXPEVIBANPLO-WPXGONGXSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Activity at rat recombinant mGluR6 expressed in CHO cells assessed as cAMP production
Measurement: EC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 271.21, ALogP 0.36, HBA 3, HBD 4, PSA 120.85, QED 0.59
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)cc2)CCCCC1
InChIKey: KLBBBQNCHMPXRI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in COS1 cell membrane
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 264.75, ALogP 4.23, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): COC(=O)C1=C(c2cccc(Cl)c2)CCCCC1
InChIKey: JINIYXOBIKXUET-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in COS1 cell membrane
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 264.75, ALogP 4.23, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): NC(C(=O)O)[C@H]1C[C@@H]1P(=O)(O)O
InChIKey: KZOMBNQLBSHMFV-LPGMDIISSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Activity at rat recombinant mGluR6 expressed in CHO cells assessed as cAMP production
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 195.11, ALogP -1.04, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): COC(=O)C1=C(c2ccc(-c3ccccc3)cc2)CCCCC1
InChIKey: FDYWMYJFNNYCEI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in COS1 cell membrane
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 306.4, ALogP 5.24, HBA 2, HBD 0, PSA 26.3, QED 0.72