lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ncc(-c2ccc(Cl)cc2)s1)c1cccs1
InChIKey: QKGFWJCCYKXMDY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase by cell free assay
Measurement: Ki = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 320.83, ALogP 4.78, HBA 4, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): Cc1cccc(Cc2cnc(NC(=O)c3cccs3)s2)c1
InChIKey: LUEKFGCRPITIKV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase by cell free assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 314.44, ALogP 4.36, HBA 4, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): O=C(Nc1ncc(Cc2cc(Cl)ccc2Cl)s1)c1cccs1
InChIKey: FOIDSHRUWQYQQQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase by cell free assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 369.3, ALogP 5.35, HBA 4, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): O=C(Nc1nnc(Cc2ccccc2)s1)c1cccs1
InChIKey: IGBVONNIYTWQQL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 301.4, ALogP 3.44, HBA 5, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3cccc(C(=O)O)c3c2)cc1
InChIKey: KVNUJCGFGCPUOA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR assessed as receptor-SRC-1 peptide interaction by FRET assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 532.42, ALogP 8.87, HBA 4, HBD 1, PSA 72.56, QED 0.23
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1
InChIKey: MLSAQOINCGAULQ-QFMPWRQOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity at bRaf kinase in fluorescent ligand displacement assay
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 453.55, ALogP 4.87, HBA 6, HBD 2, PSA 86.63, QED 0.31
Compound (SMILES): CC(COc1nccc(-c2nc(-c3ccc4c(c3)CC/C4=N\O)c(-c3ccncc3)[nH]2)n1)N(C)C
InChIKey: TZAQWGAFQRPCOC-RUMWWMSVSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to B-Raf by fluorescene ligand binding assay
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 469.55, ALogP 4.05, HBA 8, HBD 2, PSA 112.41, QED 0.31
Compound (SMILES): O=C(NCCN1CCOCC1)c1nc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)[nH]1
InChIKey: YLFZKANLUFOXCY-ZTKZIYFRSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to B-Raf by fluorescene ligand binding assay
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 446.51, ALogP 2.33, HBA 7, HBD 3, PSA 115.73, QED 0.4
Compound (SMILES): CN(C)Cc1cccc(NC(=O)c2nc(-c3ccc4c(c3)CC/C4=N\O)c(-c3ccncc3)[nH]2)c1
InChIKey: FSDXZCDFNZFDQL-AWSUPERCSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to B-Raf by fluorescene ligand binding assay
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 466.55, ALogP 4.58, HBA 6, HBD 3, PSA 106.5, QED 0.28
Compound (SMILES): CN(C)CCOc1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)[nH]1
InChIKey: PUXNPTARUQVSTB-LKUDQCMESA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to B-Raf by fluorescene ligand binding assay
Measurement: Kd = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 376.46, ALogP 3.81, HBA 5, HBD 2, PSA 73.74, QED 0.51
Compound (SMILES): COCCN1CCC(c2cc(-c3ccc4c(c3)CC/C4=N\O)c(-c3ccncc3)o2)CC1
InChIKey: OMRXHUAFSSDKSO-ZZIIXHQDSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to B-Raf by fluorescene ligand binding assay
Measurement: Kd = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 431.54, ALogP 4.96, HBA 6, HBD 1, PSA 71.09, QED 0.44
Compound (SMILES): CN(C)CCNC(=O)c1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)o1
InChIKey: HVDRDYHARAWFBI-LHLOQNFPSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to B-Raf by fluorescene ligand binding assay
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 404.47, ALogP 3.42, HBA 6, HBD 2, PSA 90.96, QED 0.49
Compound (SMILES): O/N=C1\CCc2cc(-c3cc(CN4CCOCC4)oc3-c3ccncc3)ccc21
InChIKey: YXUHCEFKIVTBRQ-YYDJUVGSSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to B-Raf by fluorescene ligand binding assay
Measurement: Kd = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 389.46, ALogP 3.97, HBA 6, HBD 1, PSA 71.09, QED 0.54
Compound (SMILES): c1ccc(-c2ccccc2CN[C@H]2CCNC2)cc1
InChIKey: DGKNIGATLZIOSX-INIZCTEOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 252.36, ALogP 2.81, HBA 2, HBD 2, PSA 24.06, QED 0.87
Compound (SMILES): O=CN(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: HYXUARRYTJMRKQ-KRWDZBQOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 280.37, ALogP 2.67, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: UVCDBPBNDXOVKD-SFHVURJKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 294.4, ALogP 3.06, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CCC(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: DNSFFPXOVPKGCT-SFHVURJKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 308.43, ALogP 3.45, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)OC(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: NLRQPOSSIBJNGG-IBGZPJMESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 338.45, ALogP 4.06, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CCOC(=O)N(Cc1ccccc1C(C)C)[C@H]1CCNC1
InChIKey: XROTXTXRLBZJNT-HNNXBMFYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 290.41, ALogP 3.13, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CCOC(=O)N(Cc1ccccc1C(F)(F)F)[C@H]1CCNC1
InChIKey: FFJNDOUWRPDJJX-LBPRGKRZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 316.32, ALogP 3.03, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): CCOC(=O)N(Cc1ccccc1SC)[C@H]1CCNC1
InChIKey: OXYQNDFARIFPMG-ZDUSSCGKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 294.42, ALogP 2.73, HBA 4, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CCOC(=O)N(Cc1ccccc1Oc1ccccc1)[C@H]1CCNC1
InChIKey: UYSHSCPIMATHOZ-KRWDZBQOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 340.42, ALogP 3.8, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): CN(C)C(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: CPFZMZOYHKWMOT-SFHVURJKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 323.44, ALogP 3.2, HBA 2, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(Cl)cc1F
InChIKey: HXAHMXYAYHWWRI-ZCTWNQIISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 485.94, ALogP 2.43, HBA 4, HBD 3, PSA 104.37, QED 0.35
Compound (SMILES): CN(C)c1cc(O)cc(OCCCOc2cc(O)cc(N(C)C)c2)c1
InChIKey: IQDJVLCZCANMSW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE by Ellman's method
Measurement: IC50 = 1905 nM (pChEMBL 5.71999979019165)
Descriptors: MW 346.43, ALogP 3.08, HBA 6, HBD 2, PSA 65.4, QED 0.72
Compound (SMILES): COc1c(O)c(OC)c2oc(-c3ccc(O)cc3)cc(=O)c2c1O
InChIKey: SYGUVOLSUJYPPS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 330.29, ALogP 2.59, HBA 7, HBD 3, PSA 109.36, QED 0.68
Compound (SMILES): COc1c(OC)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1OC
InChIKey: SAMBWAJRKKEEOR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in CD1 mouse whole brain minus cerebellum membranes by liquid scintillation counting
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 344.32, ALogP 2.9, HBA 7, HBD 2, PSA 98.36, QED 0.75
Compound (SMILES): COc1c(O)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1OC
InChIKey: DAUMHRNXYGHXIC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 330.29, ALogP 2.59, HBA 7, HBD 3, PSA 109.36, QED 0.63
Compound (SMILES): c1cnc(N2CCN(CCCSc3nc4ccccc4s3)CC2)nc1
InChIKey: PEPMTRGKCCXQQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 371.54, ALogP 3.39, HBA 7, HBD 0, PSA 45.15, QED 0.49
Compound (SMILES): c1cnc(N2CCN(CCCSc3nc4ccccc4o3)CC2)nc1
InChIKey: WLFKWCNGQZKHGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 355.47, ALogP 2.92, HBA 7, HBD 0, PSA 58.29, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCSc2nc3ccccc3n2C)CC1
InChIKey: JREPOPHLOSJBER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 396.56, ALogP 3.89, HBA 6, HBD 0, PSA 33.53, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCCSc2nc3cc(Cl)ccc3s2)CC1
InChIKey: QWGNWUSAOLOYIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 434.03, ALogP 5.26, HBA 6, HBD 0, PSA 28.6, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCSc2nc3cc(Cl)ccc3o2)CC1
InChIKey: MXRBKBQWTLOBGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 417.96, ALogP 4.79, HBA 6, HBD 0, PSA 41.74, QED 0.41
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCC[C@H](C)C2)cc1
InChIKey: JJPQJBHHIMNRNW-SFHVURJKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of N-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 391.52, ALogP 4.19, HBA 5, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCC[C@@H](C)C2)cc1
InChIKey: JJPQJBHHIMNRNW-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of N-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 391.52, ALogP 4.19, HBA 5, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCC(C)CC2)cc1
InChIKey: CCCPDTOIWNMAPS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of N-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 391.52, ALogP 4.19, HBA 5, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CC(C)CC(C)C2)cc1
InChIKey: ZTESOUAADVEJOU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of N-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 405.54, ALogP 4.44, HBA 5, HBD 0, PSA 47.36, QED 0.57
Compound (SMILES): O=c1c2ccccc2ncn1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: FMTBFJSXJKNLPI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide from human ERG in HEK293 cells
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 349.43, ALogP 3.25, HBA 5, HBD 0, PSA 47.36, QED 0.64
Compound (SMILES): NCCc1ccc(Cl)cc1
InChIKey: SRXFXCKTIGELTI-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 155.63, ALogP 1.84, HBA 1, HBD 1, PSA 26.02, QED 0.69
Compound (SMILES): NCCc1ccccc1Br
InChIKey: ITRNQMJXZUWZQL-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 200.08, ALogP 1.95, HBA 1, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): NCCc1cccc(Br)c1
InChIKey: ORHRHMLEFQBHND-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 200.08, ALogP 1.95, HBA 1, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): NCCc1ccc(Br)cc1
InChIKey: ZSZCXAOQVBEPME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in NIH3T3 cells
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 200.08, ALogP 1.95, HBA 1, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): NCCc1ccccc1I
InChIKey: YNDYXJUDBNYUBF-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 247.08, ALogP 1.79, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): Cc1ccccc1CCN
InChIKey: OWOUKRYOZIZVFK-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 135.21, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): Cc1cccc(CCN)c1
InChIKey: GUERDLPJJJMIEU-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 135.21, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): CCc1ccc(CCN)cc1
InChIKey: XLJAVPNHXCHBPU-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 149.24, ALogP 1.75, HBA 1, HBD 1, PSA 26.02, QED 0.7
Compound (SMILES): CC1=CC2C(=O)c3cccc(O)c3C(=O)C2C(O)=C1
InChIKey: RJOOIZGQOJJWMS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 256.26, ALogP 2.41, HBA 4, HBD 2, PSA 74.6, QED 0.75
Compound (SMILES): CC(C)c1c(Sc2c(Cl)cccc2Cl)[nH]c2nc(N)nc(N)c12
InChIKey: SULGHFJHAIXEEH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 368.29, ALogP 4.7, HBA 5, HBD 3, PSA 93.61, QED 0.62
Compound (SMILES): Cc1cccc(C)c1Sc1[nH]c2nc(N)nc(N)c2c1C(C)C
InChIKey: BTJJARTUWGTJNI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 327.46, ALogP 4.01, HBA 5, HBD 3, PSA 93.61, QED 0.68
Compound (SMILES): CC(C)c1c(Sc2ccccc2)[nH]c2nc(N)nc(N)c12
InChIKey: KQMOUNWEALFKPK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 299.4, ALogP 3.4, HBA 5, HBD 3, PSA 93.61, QED 0.69
Compound (SMILES): COc1ccc(Sc2[nH]c3nc(N)nc(N)c3c2C(C)C)cc1
InChIKey: MZSSVCUBSWSWFB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 329.43, ALogP 3.41, HBA 6, HBD 3, PSA 102.84, QED 0.68
Compound (SMILES): COc1ccc(OC)c(Sc2[nH]c3nc(N)nc(N)c3c2C(C)C)c1
InChIKey: BTBQTWVIVOSWJB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 359.46, ALogP 3.41, HBA 7, HBD 3, PSA 112.07, QED 0.64
Compound (SMILES): COc1ccc(Sc2[nH]c3nc(N)nc(N)c3c2C(C)C)cc1OC
InChIKey: NTWVZPXDZCQJLO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 359.46, ALogP 3.41, HBA 7, HBD 3, PSA 112.07, QED 0.64
Compound (SMILES): CC(=O)c1cc(OCC(F)(F)F)c(=O)n2c1CC[C@H]2C(=O)N1CCCC1
InChIKey: HFTJVJQUTQIVKL-ZDUSSCGKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 372.34, ALogP 2.1, HBA 5, HBD 0, PSA 68.61, QED 0.76
Compound (SMILES): CC(=O)c1cc(OCc2ccc(F)cc2)c(=O)n2c1CC[C@H]2C(=O)N1CCCC1
InChIKey: GPIUEDJTARVKBE-IBGZPJMESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 398.43, ALogP 2.88, HBA 5, HBD 0, PSA 68.61, QED 0.73
Compound (SMILES): CC(=O)c1cc(OCc2ccc(C(F)(F)F)cc2)c(=O)n2c1CC[C@H]2C(=O)N1CCCC1
InChIKey: NKWIZPAZYQUPOT-IBGZPJMESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 448.44, ALogP 3.76, HBA 5, HBD 0, PSA 68.61, QED 0.65
Compound (SMILES): COc1ccc(COc2cc(C(C)=O)c3n(c2=O)[C@H](C(=O)N2CCCC2)CC3)cc1
InChIKey: FDINZALVLSYTBT-FQEVSTJZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 410.47, ALogP 2.75, HBA 6, HBD 0, PSA 77.84, QED 0.68
Compound (SMILES): CC(=O)c1cc(OCc2ccc(Cl)cc2)c(=O)n2c1CC[C@H]2C(=O)N1CCCC1
InChIKey: GSBVVQPLPKLPLU-IBGZPJMESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 414.89, ALogP 3.39, HBA 5, HBD 0, PSA 68.61, QED 0.7
Compound (SMILES): COc1cccc(-n2cc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: FKENHYZIIRWWCW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 502.62, ALogP 5.97, HBA 5, HBD 0, PSA 50.6, QED 0.3
Compound (SMILES): COc1cccc(-n2cc(C(=O)N3CCN(c4cccc5ccccc45)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: HIFBAPZXNDTHBJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 5371 nM (pChEMBL 5.269999980926514)
Descriptors: MW 502.62, ALogP 5.97, HBA 5, HBD 0, PSA 50.6, QED 0.3
Compound (SMILES): COc1cccc(-n2cc(C(=O)N3CCN(c4nc5ccccc5[nH]4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: JFAUXWSKAIYVEJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 492.58, ALogP 4.7, HBA 6, HBD 1, PSA 79.28, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc(C)c(-c2ccc(C(=O)NCC3CC3)cc2)c1
InChIKey: BRLLCVKXFXTCBT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 322.41, ALogP 3.76, HBA 2, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): CCC(=O)Nc1ccc(C)c(-c2ccc(C(=O)NCC3CC3)cc2)c1
InChIKey: LOMWKXCERLJDPO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 336.44, ALogP 4.15, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)C2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: QVDJJIYTYHCRQF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 348.45, ALogP 4.15, HBA 2, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): CCCC(=O)Nc1ccc(C)c(-c2ccc(C(=O)NCC3CC3)cc2)c1
InChIKey: GAOYNJWKQDRPHM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 350.46, ALogP 4.54, HBA 2, HBD 2, PSA 58.2, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)C2CCC2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: JJJLZXCDKRVODP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 362.47, ALogP 4.54, HBA 2, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): CN(C)c1cc(O)cc(OCCCCOc2cc(O)cc(N(C)C)c2)c1
InChIKey: QDEOTCOPLCBEON-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE by Ellman's method
Measurement: IC50 = 6456 nM (pChEMBL 5.190000057220459)
Descriptors: MW 360.45, ALogP 3.47, HBA 6, HBD 2, PSA 65.4, QED 0.67
Compound (SMILES): CN(C)c1cc(O)cc(OCCCOc2cc(O)cc(N(C)Cc3ccccc3)c2)c1
InChIKey: KQTMRYQPYUPKNM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE by Ellman's method
Measurement: IC50 = 6166 nM (pChEMBL 5.210000038146973)
Descriptors: MW 422.53, ALogP 4.65, HBA 6, HBD 2, PSA 65.4, QED 0.46
Compound (SMILES): COc1c(O)c(O)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc12
InChIKey: PEOZKVMXPVPVBH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 316.27, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): COc1cc(-c2cc(=O)c3c(O)c(O)c(O)c(OC)c3o2)ccc1O
InChIKey: CGIMOCJIBRBBKV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 346.29, ALogP 2.3, HBA 8, HBD 4, PSA 129.59, QED 0.53
Compound (SMILES): C[C@H]1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: OXGUCUVFOIWWQJ-GPTQEAJUSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 1166.81 nM (pChEMBL 5.929999828338623)
Descriptors: MW 448.38, ALogP 0.49, HBA 11, HBD 7, PSA 190.28, QED 0.28
Compound (SMILES): COc1cc(-c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2)ccc1O
InChIKey: XRHHDQSPFPQKMS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 360.32, ALogP 2.6, HBA 8, HBD 3, PSA 118.59, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCCCSc2nc3ccccc3s2)CC1
InChIKey: ISSGVAQXZMSDSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 413.61, ALogP 5, HBA 6, HBD 0, PSA 28.6, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCCSc2nc3ccccc3o2)CC1
InChIKey: HZFUSQCPFRLRSJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus
Measurement: Ki = 0.094 nM (pChEMBL 10.029999732971191)
Descriptors: MW 397.54, ALogP 4.53, HBA 6, HBD 0, PSA 41.74, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCSc2nc3ccccc3s2)CC1
InChIKey: AZRTYWLFALZEFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 441.67, ALogP 5.78, HBA 6, HBD 0, PSA 28.6, QED 0.29
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCSc2nc3ccccc3o2)CC1
InChIKey: UAQAANDOLMXUHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 425.6, ALogP 5.31, HBA 6, HBD 0, PSA 41.74, QED 0.32
Compound (SMILES): CCc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: UOYNTVLLDJWUQI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of N-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 377.49, ALogP 3.81, HBA 5, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): CCCc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: NDUMFVSNOPWSFO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of N-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 391.52, ALogP 4.2, HBA 5, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): CC(C)c1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: ICABZMOPXMZCLZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 391.52, ALogP 4.37, HBA 5, HBD 0, PSA 47.36, QED 0.56
Compound (SMILES): O=c1c2ccccc2nc(-c2ccccc2)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: QKYNIAXWTMUDKW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of N-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 425.53, ALogP 4.92, HBA 5, HBD 0, PSA 47.36, QED 0.39
Compound (SMILES): Cc1cccc2nc(C)n(-c3ccc(OCCCN4CCCC4)cc3)c(=O)c12
InChIKey: OFUFETJGPBSGND-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of N-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 377.49, ALogP 3.87, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): NCCc1cccc(C(F)(F)F)c1
InChIKey: BPVYCXMGJPKOTQ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 189.18, ALogP 2.21, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): NCCc1ccc(C(F)(F)F)cc1
InChIKey: HMFOBPNVAAAACP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 189.18, ALogP 2.21, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): NCCc1c(Cl)cccc1Cl
InChIKey: ACIMQXSSGMWVKG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 190.07, ALogP 2.49, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): NCCc1c(F)cccc1Cl
InChIKey: NNEMMAAHBKHXLP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 173.62, ALogP 1.98, HBA 1, HBD 1, PSA 26.02, QED 0.73
Compound (SMILES): COc1cc(F)c(CCN)c(F)c1
InChIKey: VSHKYWVSLPHVQB-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 187.19, ALogP 1.47, HBA 2, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): NCCc1c(F)cc(O)cc1F
InChIKey: RWSBYJCYOKCTOS-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 173.16, ALogP 1.17, HBA 2, HBD 2, PSA 46.25, QED 0.7
Compound (SMILES): NCCc1cccc(Cl)c1Cl
InChIKey: WWRLSNWKOZHYIY-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 190.07, ALogP 2.49, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3ccccc3c2n1Cc1ccccc1
InChIKey: DKAWHIIOBKBSBI-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of human group1B phospholipase A2 fluorimetric assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 458.51, ALogP 4.17, HBA 5, HBD 2, PSA 111.62, QED 0.29
Compound (SMILES): CC(C)c1c(Sc2cccc3ccccc23)[nH]c2nc(N)nc(N)c12
InChIKey: MKRNFARKVGJOOC-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 349.46, ALogP 4.55, HBA 5, HBD 3, PSA 93.61, QED 0.5
Compound (SMILES): CC(C)c1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12
InChIKey: FVTLWDMKFHXFCR-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 > 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 349.46, ALogP 4.55, HBA 5, HBD 3, PSA 93.61, QED 0.5
Compound (SMILES): CC(C)c1c(Sc2ccc(Cl)c(Cl)c2)[nH]c2nc(N)nc(N)c12
InChIKey: ZANQFNCQCCPBKV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 > 2300 nM (pChEMBL 5.638000011444092)
Descriptors: MW 368.29, ALogP 4.7, HBA 5, HBD 3, PSA 93.61, QED 0.62
Compound (SMILES): CC(=O)c1cc(OCc2ccc(C#N)cc2)c(=O)n2c1CC[C@H]2C(=O)N1CCCC1
InChIKey: AIAAKQQEBBJTJE-FQEVSTJZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 405.45, ALogP 2.61, HBA 6, HBD 0, PSA 92.4, QED 0.71
Compound (SMILES): CC(=O)c1cc(OCc2cc(F)cc(F)c2)c(=O)n2c1CC[C@H]2C(=O)N1CCCC1
InChIKey: WYGWWOROMDZONT-IBGZPJMESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 416.42, ALogP 3.02, HBA 5, HBD 0, PSA 68.61, QED 0.7
Compound (SMILES): CC(=O)c1cc(OCc2ccc(F)c(F)c2)c(=O)n2c1CC[C@H]2C(=O)N1CCCC1
InChIKey: YHYGWRFYIKKVQL-IBGZPJMESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 416.42, ALogP 3.02, HBA 5, HBD 0, PSA 68.61, QED 0.7
Compound (SMILES): CC(=O)c1cc(OCc2ccc(F)c(Cl)c2)c(=O)n2c1CC[C@H]2C(=O)N1CCCC1
InChIKey: ZJMHSPCVCPECGH-IBGZPJMESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant POP expressed in sEscherichia coli
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 432.88, ALogP 3.53, HBA 5, HBD 0, PSA 68.61, QED 0.68
Compound (SMILES): COc1cccc(-n2cc(C(=O)N3CCN(c4ccc5ccccc5n4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: RCGCARGWWMPPSO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 503.61, ALogP 5.37, HBA 6, HBD 0, PSA 63.49, QED 0.32
Compound (SMILES): COc1cccc(-n2cc(C(=O)N3CCN(c4cc5ccccc5cn4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: CCFUQIBZCDKHQD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 503.61, ALogP 5.37, HBA 6, HBD 0, PSA 63.49, QED 0.32
Compound (SMILES): COc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: QGDBECUVNIAEOU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 503.61, ALogP 5.37, HBA 6, HBD 0, PSA 63.49, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)CC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: XWMDWGDDWKLDEH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 362.47, ALogP 4.54, HBA 2, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)CC(C)C)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: DADNBOCEQTUVCX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 364.49, ALogP 4.79, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)C2CCCC2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: NSONTKBKWPZYLO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 376.5, ALogP 4.93, HBA 2, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)C2CCCCC2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: XIAABVHKKJDJDK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 390.53, ALogP 5.32, HBA 2, HBD 2, PSA 58.2, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: OGGZLKWOOGIVMT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 384.48, ALogP 5.05, HBA 2, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNC(=O)CN)c1
InChIKey: SQBUQGMSTUONSL-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human GST-tagged CARM1 by methylation assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 355.32, ALogP 0.83, HBA 5, HBD 3, PSA 102.04, QED 0.74
Compound (SMILES): CN(C)C(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNC(=O)CN)c1
InChIKey: OFYNUVSQYCSZOL-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human GST-tagged CARM1 by methylation assay
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 369.35, ALogP 1.17, HBA 5, HBD 2, PSA 93.25, QED 0.83
Compound (SMILES): NCC(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccccc2)c1
InChIKey: WWRITJJNOHPZEA-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human GST-tagged CARM1 by methylation assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 417.39, ALogP 2.72, HBA 5, HBD 3, PSA 102.04, QED 0.57
Compound (SMILES): CS(=O)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)CN)c2)c1
InChIKey: BVQDUPZSMQAXQU-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human GST-tagged CARM1 by methylation assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 495.48, ALogP 2.12, HBA 7, HBD 3, PSA 136.18, QED 0.46
Compound (SMILES): O=C1CCCCO1
InChIKey: OZJPLYNZGCXSJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins to 24 hrs measured after 6 hrs by phenol red-based stopped-flow CO2 hydrase assay
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 100.12, ALogP 0.71, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): CCCCCC1CCOC(=O)C1
InChIKey: KZHAIQMVAKFEJT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against recombinant human cytochrome P450 1A2
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 170.25, ALogP 2.52, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): Cc1c(C)c2ccc(OCCCOc3cc(O)cc(N(C)C)c3)cc2oc1=O
InChIKey: QNRVDIWYAZDPMV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE by Ellman's method
Measurement: IC50 = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 383.44, ALogP 4.03, HBA 6, HBD 1, PSA 72.14, QED 0.49
Compound (SMILES): Cc1c(C)c2ccc(OCCCCOc3cc(O)cc(N(C)C)c3)cc2oc1=O
InChIKey: NUUDVYYCWRJWMB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE by Ellman's method
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 397.47, ALogP 4.42, HBA 6, HBD 1, PSA 72.14, QED 0.45
Compound (SMILES): COc1cc(-c2cc(=O)c3c(OC)c(O)c(OC)c(OC)c3o2)ccc1O
InChIKey: BZNGSWUAGQYGFV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 374.35, ALogP 2.91, HBA 8, HBD 2, PSA 107.59, QED 0.7
Compound (SMILES): COc1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: FVANZQZQOXHAPG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.63
Compound (SMILES): COc1c(O)c(O)c2c(=O)cc(-c3ccccc3)oc2c1OC
InChIKey: HVTJLUHYOBNEKD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 8394.6 nM (pChEMBL 5.079999923706055)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.72