lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)cc1OC
InChIKey: HMTHCZRAGBOZBV-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 307.43, ALogP 3.79, HBA 4, HBD 0, PSA 38.77, QED 0.46
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)c(OC)c1
InChIKey: DFSUFPSHAGYTDU-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 307.43, ALogP 3.79, HBA 4, HBD 0, PSA 38.77, QED 0.46
Compound (SMILES): N=C(NCc1cccc(Cl)c1)SCCCc1c[nH]cn1
InChIKey: ZGFGKYPXTGSMPZ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at histamine H4 receptor (unknown origin) expressed in human U2OS cells increase in beta-arrestin2 recruitment after 2 hrs by luminescence assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 308.84, ALogP 3.45, HBA 3, HBD 3, PSA 64.56, QED 0.43
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)c(Br)c1
InChIKey: LZOVXMFTOXYNNG-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 356.3, ALogP 4.54, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)=O)cc(C(=O)NC(C)c3ccc(F)cc3)c2)c1
InChIKey: MAFUFEDZAYCCOR-AWOMSBJDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 647.69, ALogP 5.3, HBA 6, HBD 4, PSA 116.76, QED 0.14
Compound (SMILES): CC1CCC=C(C[C@H](N)C(=O)O)c2c(O)noc21
InChIKey: OGDYFTNOLZTFCD-XDKWHASVSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from rat recombinant GluR2(R) RNA-edited flop isoform expressed in baculovirus infected Sf9 cells
Measurement: Ki = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 252.27, ALogP 1.46, HBA 5, HBD 3, PSA 109.58, QED 0.75
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)O)cc(N3CCCCS3(=O)=O)c2)c1
InChIKey: SUBPLMSAMVHRTE-ASEAFGBGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 617.72, ALogP 3.45, HBA 7, HBD 4, PSA 128.2, QED 0.25
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)c2ccccc12
InChIKey: AJJQKMKYFLVESE-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 327.47, ALogP 4.93, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): C=CCO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(N(C)S(C)(=O)=O)c1
InChIKey: CALKIYRQFCXOGT-TZUQGGKVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 644.74, ALogP 3.79, HBA 8, HBD 3, PSA 129.56, QED 0.09
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(O[C@@H]3CCC[C@H]3O)cc(C(=O)Nc3nccs3)c2)cc1
InChIKey: LLIQCVSOVKHPJR-WOJBJXKFSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 474.56, ALogP 3.88, HBA 8, HBD 2, PSA 114.82, QED 0.53
Compound (SMILES): CCCCCCOc1ccc2cc(C(=O)CCN(C)C)ccc2c1
InChIKey: OHROWLLNCOGLCK-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 327.47, ALogP 4.93, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): CCCCCCOc1ccc2c(c1)CCC(CN(C)C)C2=O
InChIKey: MXQBWNIPLBKLFS-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 303.45, ALogP 3.95, HBA 3, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): CCCCC/C=C(\CCCCCCCCCCC(=O)O)[N+](=O)[O-]
InChIKey: LCOAELZDXRYQHF-SAPNQHFASA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARalpha by scintillation proximity assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 327.46, ALogP 5.71, HBA 3, HBD 1, PSA 80.44, QED 0.22
Compound (SMILES): O[C@@H]1[C@H](O)CO[C@H]1n1cnc2c(NCc3cccc(I)c3)ncnc21
InChIKey: DBOWVIYWCSBVDB-AXAPSJFSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 90.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 453.24, ALogP 1.29, HBA 8, HBD 3, PSA 105.32, QED 0.51
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)c(Cl)c1
InChIKey: KGKLEEPOANHZID-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 372.3, ALogP 4.59, HBA 5, HBD 2, PSA 71.77, QED 0.71
Compound (SMILES): O[C@@H]1[C@H](O)CO[C@H]1n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc21
InChIKey: PCYJILZJDFFIPA-IXPVHAAZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 396.23, ALogP 2, HBA 8, HBD 3, PSA 105.32, QED 0.58
Compound (SMILES): COC(=O)Nc1ccc2c(c1)sc1ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc12
InChIKey: HJAMHEUHISNRJU-KRWDZBQOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 436.51, ALogP 3.62, HBA 6, HBD 3, PSA 121.8, QED 0.54
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO
InChIKey: VTQVXDHQCOTSNO-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of stearoyl-CoA desaturase 1 in human microsome assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 452.45, ALogP 4.38, HBA 6, HBD 2, PSA 80.68, QED 0.53
Compound (SMILES): COc1ccc(C(=O)Nc2cnc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)s2)cc1OCCO
InChIKey: LRLDORUZRMPXFL-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of stearoyl-CoA desaturase 1 in human microsome assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 520.45, ALogP 5.4, HBA 6, HBD 2, PSA 80.68, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1)c1ccccc1
InChIKey: FHPQNWRMRMCTGJ-NRFANRHFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.54, ALogP 3.06, HBA 5, HBD 3, PSA 87.66, QED 0.41
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(C(O)c3cccc(C(F)(F)F)c3)s2)cc1OCCO
InChIKey: HDBOHAFZZFIARA-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of stearoyl-CoA desaturase 1 in human microsome assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 468.45, ALogP 3.88, HBA 7, HBD 3, PSA 100.91, QED 0.46
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)Oc3ccccc3)ccc12)C(=O)O
InChIKey: RGCUFTVHLLFSQN-QFIPXVFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 498.58, ALogP 5.05, HBA 6, HBD 3, PSA 121.8, QED 0.33
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C#N)cc1
InChIKey: HKSORBYDKKUFBK-CYBMUJFWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 427.42, ALogP 3.62, HBA 4, HBD 0, PSA 64.41, QED 0.7
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)NCCc3cccs3)ccc12)C(=O)O
InChIKey: DXRHJEFJSKWMEQ-QFIPXVFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 531.68, ALogP 4.87, HBA 6, HBD 4, PSA 124.6, QED 0.25
Compound (SMILES): O=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)c1ccc(OCCO)c(OCCO)c1
InChIKey: QWZODTPVVFULBR-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of stearoyl-CoA desaturase 1 in human microsome assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 482.48, ALogP 3.75, HBA 7, HBD 3, PSA 100.91, QED 0.41
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1Cc1ccccc1Cl
InChIKey: LKPJQZSWFLAVEV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 355.87, ALogP 3.59, HBA 2, HBD 0, PSA 26.79, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3C(F)(F)F)C[C@H]2C)cc1
InChIKey: GHODSCFSXCJELN-CYBMUJFWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells in presence of 10 % (v/v) human serum
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 432.44, ALogP 3.75, HBA 4, HBD 0, PSA 49.85, QED 0.69
Compound (SMILES): Cc1cc2cc(/N=C(/NC#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: BQUXAJWDRCSKFN-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 436.52, ALogP 2.39, HBA 5, HBD 2, PSA 113.97, QED 0.33
Compound (SMILES): Cc1ccc2c(c1)NC(c1c(F)cccc1Cl)C1=C(CC(C)(C)CC1=O)N2
InChIKey: RHZHUVHAOMPSGO-UHFFFAOYSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Inhibition gastrin-releasing peptide receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.88, ALogP 6.01, HBA 3, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCOCC2)cc1Cl
InChIKey: MPDQYFSLBNFEIW-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 521.96, ALogP 4.23, HBA 5, HBD 0, PSA 53.09, QED 0.56
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: POMDUVDTVRXZAV-AMEOFWRWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane by liquid scintillation counting
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 596.69, ALogP 1.28, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): C=C(NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IEKPVCQUFXQDCE-GSDHBNRESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane by liquid scintillation counting
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 543.62, ALogP 0.83, HBA 6, HBD 6, PSA 176.64, QED 0.17
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(-n2cncn2)cc1Cl
InChIKey: IOHJUSQCFLRHMF-CYBMUJFWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 503.91, ALogP 3.98, HBA 6, HBD 0, PSA 71.33, QED 0.5
Compound (SMILES): COc1ccc(C(=O)c2sc(Nc3ccccc3)nc2N)cc1OC
InChIKey: SZDXLKNVUKAHTG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 355.42, ALogP 3.72, HBA 7, HBD 2, PSA 86.47, QED 0.66
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(N)=O)cc1Cl
InChIKey: OMWNFYWEMXUREB-LLVKDONJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 479.88, ALogP 3.5, HBA 4, HBD 1, PSA 83.71, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)NC(c1ccccc1C(F)(F)F)C1=C(CC3(CCCC3)CC1=O)N2
InChIKey: DVUIMDDXNVIBOQ-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Displacement of [125I]-(D-Tyr0)NMB from human neuromedin B receptor transfected in HEK293 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 426.48, ALogP 6.77, HBA 3, HBD 2, PSA 41.13, QED 0.53
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)Nc3ccccc3)ccc12)C(=O)O
InChIKey: CCTDBXLXFNHDIL-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 1286 nM (pChEMBL 5.889999866485596)
Descriptors: MW 497.6, ALogP 5.09, HBA 5, HBD 4, PSA 124.6, QED 0.28
Compound (SMILES): CCOC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)OCCC3.Cl
InChIKey: HEHIGVHKQZLNMW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.83, ALogP 5.06, HBA 4, HBD 0, PSA 48.42, QED 0.61
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc2sc3ccccc3c2c1)C(=O)O
InChIKey: BWJNOHKLFBLHOO-MRXNPFEDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 363.46, ALogP 3.44, HBA 4, HBD 2, PSA 83.47, QED 0.73
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2sc3ccccc3c2c1)C(=O)O
InChIKey: BWJNOHKLFBLHOO-INIZCTEOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 363.46, ALogP 3.44, HBA 4, HBD 2, PSA 83.47, QED 0.73
Compound (SMILES): O=C(O)c1cc(N(Cc2ccsc2)Cc2cccs2)[nH]n1
InChIKey: AHGROBOIZXOOSW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109a receptor transfected in CHOK1 cells assessed as inhibition of forskolin-induced cAMP generation by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.41, ALogP 3.44, HBA 5, HBD 2, PSA 69.22, QED 0.73
Compound (SMILES): COc1cccc(Cc2cc(C)nn(C(C)C(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIKey: IXJJOFFFTXGHHC-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 expressed in human HL60 cells assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 456.34, ALogP 4.11, HBA 5, HBD 1, PSA 73.22, QED 0.61
Compound (SMILES): CCn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
InChIKey: MSCSERRKBGIMGH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A transfected in Sf9 cells
Measurement: IC50 = 0.916 nM (pChEMBL 9.039999961853027)
Descriptors: MW 406.49, ALogP 5.76, HBA 5, HBD 0, PSA 52.83, QED 0.36
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIKey: ZTFCHNCSBHFPIV-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 expressed in human HL60 cells assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 442.31, ALogP 3.55, HBA 5, HBD 1, PSA 73.22, QED 0.63
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CCC(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIKey: PPOLUASKGNFIRB-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 expressed in human HL60 cells assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 456.34, ALogP 3.94, HBA 5, HBD 1, PSA 73.22, QED 0.58
Compound (SMILES): Cc1cc(C)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2Cc2ccccc2)c1
InChIKey: GIHIMWKXGZBYFF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 364.45, ALogP 4.12, HBA 4, HBD 1, PSA 64.09, QED 0.74
Compound (SMILES): CCc1c(C(=O)c2cc(C)cc(C)c2)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: LHJSBTOSBYRXRM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 362.43, ALogP 3, HBA 4, HBD 1, PSA 71.93, QED 0.71
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(F)cc3)c2=O)c1
InChIKey: VKUBNZAXDYKMDG-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 in human neutrophiles assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 381.41, ALogP 2.93, HBA 5, HBD 1, PSA 73.22, QED 0.71
Compound (SMILES): CCc1c(C(=O)c2cc(C)cc(C)c2)n(CC2=CCCC2)c(=O)[nH]c1=O
InChIKey: OGCZUZGYQICZQJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 1931 nM (pChEMBL 5.710000038146973)
Descriptors: MW 352.43, ALogP 3.06, HBA 4, HBD 1, PSA 71.93, QED 0.66
Compound (SMILES): CC(C)(C)NC[C@@H](O)c1ccc(OB(O)O)c(CO)c1
InChIKey: AXCRPUQPHZRZNF-LLVKDONJSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta2 receptor in Hartley guinea pig tracheal ring assessed as bronchorelaxation activity against carbachol-induced contraction
Measurement: EC50 = 2.097 nM (pChEMBL 8.680000305175781)
Descriptors: MW 283.13
Compound (SMILES): C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3O
InChIKey: UCDVIBNDYLUWFP-MJTHGBBVSA-N
Target: Platelet glycoprotein VI (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCN6
Assay: Antagonist activity at GP6 in human platelet assessed as reduction in CRP-induced platelet-aggregation preincubated for 10 mins followed by collagen stimulation by aggregometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 332.44, ALogP 2.28, HBA 4, HBD 2, PSA 74.6, QED 0.67
Compound (SMILES): CCc1c(Sc2cc(C)cc(C)c2)n(CC2CC=CC2)c(=O)[nH]c1=O
InChIKey: GVPDABAMJMXFEH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 356.49, ALogP 3.83, HBA 4, HBD 1, PSA 54.86, QED 0.65
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(OC)c(OC)c3)c2=O)c1
InChIKey: AIJUIYMBFKWGDS-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 in human neutrophiles assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 423.47, ALogP 2.81, HBA 7, HBD 1, PSA 91.68, QED 0.6
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(C(F)(F)F)cc3)c2=O)c1
InChIKey: NNOUZGSAIXPSHH-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 in human neutrophiles assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 431.41, ALogP 3.81, HBA 5, HBD 1, PSA 73.22, QED 0.64
Compound (SMILES): Cc1ccc(CNC(=O)Oc2ccc(C3=NCCS3)cc2)cc1
InChIKey: YWRHXFJULPYUKL-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in Wistar rat cerebral membrane by HPLC
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 326.42, ALogP 3.78, HBA 4, HBD 1, PSA 50.69, QED 0.93
Compound (SMILES): O=C(Nc1nc(CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cs1)c1ccc(Cl)s1
InChIKey: AUIIGMITYOISJV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 482.03, ALogP 2.42, HBA 7, HBD 1, PSA 85.85, QED 0.68
Compound (SMILES): O=C(NC1CCCC1)Oc1ccc(C2=NCCO2)cc1
InChIKey: SAYBKFABPXLSRX-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in Wistar rat cerebral membrane by HPLC
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 274.32, ALogP 2.49, HBA 4, HBD 1, PSA 59.92, QED 0.92
Compound (SMILES): Cc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2CCC2CCCC2)c1
InChIKey: VLMFZDMYBOXYJH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 382.5, ALogP 4.09, HBA 4, HBD 1, PSA 71.93, QED 0.77
Compound (SMILES): CCCCNC(=O)Oc1ccc(-c2csnn2)cc1
InChIKey: XVFSPFDRDOHQIV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat cerebral membrane by liquid scintillation counting
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 277.35, ALogP 3.09, HBA 5, HBD 1, PSA 64.11, QED 0.85
Compound (SMILES): CCCCCCNC(=O)Oc1ccc(-c2csnn2)cc1
InChIKey: KWDYSOZHSAWBCY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in Wistar rat cerebral membrane by HPLC
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 305.4, ALogP 3.87, HBA 5, HBD 1, PSA 64.11, QED 0.79
Compound (SMILES): CCCCCCCCCCCCNC(=O)Oc1ccc(-c2csnn2)cc1
InChIKey: GEIAMKWXBDGPKE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat cerebral membrane by liquid scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 389.57, ALogP 6.21, HBA 5, HBD 1, PSA 64.11, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc(C)c(C(=O)N[C@H](C)c2cccc3ccccc23)c1
InChIKey: KGPYBLOBHQLIET-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro using Ubiquitin-AMC as substrate by continuous kinetic assay
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 346.43, ALogP 4.6, HBA 2, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NS(=O)(=O)c1ccccc1)C(C)C)C(N)=O
InChIKey: CVCHSLFBXKEEMU-DNIALAAWSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Inhibition of human GSTA1-1 expressed in Escherichia coli BL21 (DE3) by glutathione competitive assay
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 1812.07
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(n2cncn2)CC1
InChIKey: AGJNHDXJGSWJRI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 311.39, ALogP 2.18, HBA 4, HBD 1, PSA 63.05, QED 0.94
Compound (SMILES): Cc1c(O)noc1C1CCN(C(=O)NC2CC2c2ccccc2)CC1
InChIKey: GQPZWGHDZGLONB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 341.41, ALogP 3.13, HBA 4, HBD 2, PSA 78.6, QED 0.9
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc3ccccc3o2)CC1
InChIKey: SJIHFYQHTFWHTM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 361.45, ALogP 4.27, HBA 3, HBD 1, PSA 58.37, QED 0.76
Compound (SMILES): CSc1ccc([C@H]2OC[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIKey: GCKMJAVBEKTJOI-XPVPTZRYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 528.58, ALogP 6.82, HBA 4, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OC)cc3)OC[C@@]21C
InChIKey: MRKKLHPKGXOABR-UJTNNZJDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.53, ALogP 4.54, HBA 4, HBD 1, PSA 55.76, QED 0.72
Compound (SMILES): O=S(=O)(c1cccc2nonc12)n1ccc2ncc(-c3cnn(C4CCNCC4)c3)cc21
InChIKey: JEGPFJOMJNNNAL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human MKN45 cells after 1 hr
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 449.5, ALogP 2.6, HBA 10, HBD 1, PSA 120.73, QED 0.44
Compound (SMILES): CCc1c(C(=O)c2cc(C)cc(C)c2)n(CC2CCCC2)c(=O)[nH]c1=O
InChIKey: PEXQXFKPBORMLV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 354.45, ALogP 3.14, HBA 4, HBD 1, PSA 71.93, QED 0.84
Compound (SMILES): COc1ccc([C@H]2OC[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccccc3)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIKey: QHIXHFRNTAVAPK-YZKFEUJJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 494.63, ALogP 5.96, HBA 4, HBD 1, PSA 55.76, QED 0.52
Compound (SMILES): CC(=O)N1CCN(c2cnc3ccn(S(=O)(=O)c4cccc5nonc45)c3c2)CC1
InChIKey: MGYBOXKIBLAENN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human MKN45 cells after 1 hr
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 426.46, ALogP 1.48, HBA 9, HBD 0, PSA 114.43, QED 0.48
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: FOJGGWIJRFOXIF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 417.39, ALogP 4.56, HBA 5, HBD 1, PSA 84.15, QED 0.68
Compound (SMILES): CCCN1CCc2cc(C)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: JZXWBVKTJLIXBI-PKLMIRHRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Agonist activity at rat dopamine D2short receptor expressed in CHO-K1 cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 309.41, ALogP 3.94, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CS(=O)(=O)c1ccccc1C(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cccc(Cl)c1
InChIKey: BVXFRYOYMGWVSD-MOPGFXCFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7 by continuous fluorimetric assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 478.01, ALogP 2.42, HBA 5, HBD 2, PSA 109.57, QED 0.61
Compound (SMILES): CCCN1CCc2cc(-c3ccccc3)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: KUBBPURRDHRXFJ-ZMBIFBSDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Agonist activity at rat dopamine D2short receptor expressed in CHO-K1 cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting
Measurement: EC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 371.48, ALogP 5.3, HBA 3, HBD 2, PSA 43.7, QED 0.61
Compound (SMILES): N#Cc1cc(N2CCN(CCN3Cc4ccccc4C3)C2=O)ccc1F
InChIKey: DGTBKKBZRIVWMP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 350.4, ALogP 2.96, HBA 3, HBD 0, PSA 50.58, QED 0.85
Compound (SMILES): CC(C)Oc1cccc(N2CCN(CCN3Cc4ccccc4C3)C2=O)c1
InChIKey: ZDHMHTKEGJLXMO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.48, ALogP 3.73, HBA 3, HBD 0, PSA 36.02, QED 0.78
Compound (SMILES): Cc1nc2cc(N3CCN(CCN4Cc5ccccc5C4)C3=O)ccc2s1
InChIKey: REQVSEMEKZOXFG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 378.5, ALogP 3.86, HBA 4, HBD 0, PSA 39.68, QED 0.69
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1c1ccc2occc2c1
InChIKey: HHTPKGOFGTYZBP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 347.42, ALogP 3.69, HBA 3, HBD 0, PSA 39.93, QED 0.72
Compound (SMILES): COc1cc(O)c(/C=C\C(=O)O)cc1[C@@H](O)CC(C)C
InChIKey: KXEZMFMTEVLUPQ-ZFDPJTLLSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 by stopped flow CO2 hydration assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 280.32, ALogP 2.58, HBA 4, HBD 3, PSA 86.99, QED 0.7
Compound (SMILES): O=C1N(CCN2CCC(C(F)(F)F)CC2)CCN1c1cccc(I)c1
InChIKey: XZXRXUCWJOQZBL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 467.27, ALogP 3.81, HBA 2, HBD 0, PSA 26.79, QED 0.63
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(N)=O)cc1
InChIKey: SSUVWUOZFMGYCN-GFCCVEGCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells in presence of 10 % (v/v) human serum
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 445.44, ALogP 2.84, HBA 4, HBD 1, PSA 83.71, QED 0.73
Compound (SMILES): Clc1ccccc1C(c1ccccc1Cl)N1[C@H]2CC[C@H]1CC(C1CCCCN1)C2
InChIKey: SKXWCOZMJNQGQP-QHEXFSSWSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as increase in SCH-221510-stimulated [35S]GTPgammaS binding in presence of GDP
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 429.44, ALogP 6.47, HBA 2, HBD 1, PSA 15.27, QED 0.6
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCNC(=O)C2)cc1Cl
InChIKey: QIRAVZASNFYVJM-CQSZACIVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells in presence of 10 % (v/v) human serum
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 534.96, ALogP 3.33, HBA 5, HBD 1, PSA 72.96, QED 0.61
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(OC(C)(C)C)cc1Cl
InChIKey: DQDJMXFLLBJPQA-CQSZACIVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells in presence of 10 % (v/v) human serum
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 508.97, ALogP 5.57, HBA 4, HBD 0, PSA 49.85, QED 0.51
Compound (SMILES): CC(C)=CCc1c2c(c(O)c3c1O[C@H](c1ccc(O)cc1)CC3=O)C=CC(C)(C)O2
InChIKey: PDTJZCUQXSFLDW-FQEVSTJZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of mushroom tyrosinase using L-tyrosine as substrate preincubated for 10 mins with substrate followed by enzyme addition measured after 15 mins by Dixon plot analysis
Measurement: Ki = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 406.48, ALogP 5.5, HBA 5, HBD 2, PSA 75.99, QED 0.66
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1c1cccc(Cl)c1
InChIKey: TZQRQWWAQZCVET-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 341.84, ALogP 3.6, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): c1ccc2nc(COc3ccc(-c4n[nH]cc4-c4ccncc4)cc3)ccc2c1
InChIKey: VRWJZGHUCOFGPZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.44, ALogP 5.27, HBA 4, HBD 1, PSA 63.69, QED 0.45
Compound (SMILES): O=S(=O)(c1c(Cl)nc2sccn12)n1ccc2ncc(N3CCNCC3)cc21
InChIKey: AVOMNNXOQGDQAW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human A549 cells after 1 hr
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 422.92, ALogP 2.05, HBA 9, HBD 1, PSA 84.53, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4ccn(Cc5cccc6nonc56)c4c3)cn2)CC1
InChIKey: SKESEUVJTIJZFJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human A549 cells after 1 hr
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 499.58, ALogP 5.06, HBA 9, HBD 0, PSA 104.1, QED 0.34
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(I)cc3)c2=O)c1
InChIKey: CRXUEUHJLRJWGE-UHFFFAOYSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPRL2 expressed in human HL60 cells assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 489.31, ALogP 3.39, HBA 5, HBD 1, PSA 73.22, QED 0.54
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccccc3)c2=O)c1
InChIKey: QHCUAHHQVNFYCR-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 in human neutrophiles by chemotaxis assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 363.42, ALogP 2.79, HBA 5, HBD 1, PSA 73.22, QED 0.73
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(C)cc3)c2=O)c1
InChIKey: KLJDBJOGHBERCE-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 in human neutrophiles by chemotaxis assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.44, ALogP 3.1, HBA 5, HBD 1, PSA 73.22, QED 0.72
Compound (SMILES): COc1ccc(Cc2cc(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIKey: CMDXHAKUWAHYGG-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 in human neutrophiles by chemotaxis assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 442.31, ALogP 3.55, HBA 5, HBD 1, PSA 73.22, QED 0.63
Compound (SMILES): COc1ccc(-n2c(C)nnc2-c2cnc(Oc3ccccc3)cn2)cn1
InChIKey: JDYXUSPYOGWCEU-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human cloned vasopressin V1A receptor by cell based beta-lactamase assay
Measurement: Ki = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 360.38, ALogP 3.23, HBA 8, HBD 0, PSA 87.84, QED 0.54
Compound (SMILES): O=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C[C@@H](O)[C@@H](O)C3
InChIKey: BZSUCLDZAQTFQJ-MSOLQXFVSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of Zap70-mediated inhibition of biotinylated substrate phosphorylation
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 397.43, ALogP 2.88, HBA 5, HBD 3, PSA 79.42, QED 0.38
Compound (SMILES): CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: LUZRJRNZXALNLM-JGRZULCMSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 583.69, ALogP 2.08, HBA 6, HBD 3, PSA 118.21, QED 0.43
Compound (SMILES): CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1
InChIKey: STJLVHWMYQXCPB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.23, ALogP 3.65, HBA 5, HBD 0, PSA 49.17, QED 0.83
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(n2ccnn2)CC1
InChIKey: DIBROLGRIJOMRQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH in HEK293 cells assessed as conversion of 14,15-epoxyeicosatrienoic acid to 14,15-dihydroepoxyeicosatrienoic acid
Measurement: IC50 = 3619 nM (pChEMBL 5.440000057220459)
Descriptors: MW 311.39, ALogP 2.18, HBA 4, HBD 1, PSA 63.05, QED 0.94
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nnco2)CC1
InChIKey: QYMLHNYPNZUQCL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH in HEK293 cells assessed as conversion of 14,15-epoxyeicosatrienoic acid to 14,15-dihydroepoxyeicosatrienoic acid
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 312.37, ALogP 2.51, HBA 4, HBD 1, PSA 71.26, QED 0.95
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3ccccc3C(F)(F)F)no2)CC1
InChIKey: AEUILRDAXLSTHQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH in HEK293 cells assessed as conversion of 14,15-epoxyeicosatrienoic acid to 14,15-dihydroepoxyeicosatrienoic acid
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 456.47, ALogP 5.2, HBA 4, HBD 1, PSA 71.26, QED 0.59
Compound (SMILES): NC(=O)c1ccc(-c2cnc(N)nc2-c2c[nH]c3ccccc23)cc1
InChIKey: XWNKQLLEHLJVHH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.36, ALogP 2.97, HBA 4, HBD 3, PSA 110.68, QED 0.54
Compound (SMILES): Cn1cc(-c2nc(N)ncc2-c2ccc(C(=O)O)cc2)c2ccccc21
InChIKey: KQLPIHFVVIWKMP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63086
Assay: Inhibition of rat recombinant Erk2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.37, ALogP 3.58, HBA 5, HBD 2, PSA 94.03, QED 0.59
Compound (SMILES): Cn1cc(-c2nc(N)ncc2-c2cncnc2)c2ccccc21
InChIKey: ANVSLTNBCKBMMB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63086
Assay: Inhibition of rat recombinant Erk2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.34, ALogP 2.67, HBA 6, HBD 1, PSA 82.51, QED 0.62
Compound (SMILES): Cn1cc(-c2nc(N)ncc2-c2ccncc2)c2ccccc21
InChIKey: CMCICLOFEOTOBQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 301.35, ALogP 3.28, HBA 5, HBD 1, PSA 69.62, QED 0.62
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)C1CC1)Cc1cccc(Cl)c1
InChIKey: ZPJHBCJUXSPRTD-CVEARBPZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 by continuous fluorimetric assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 399.94, ALogP 1.67, HBA 4, HBD 2, PSA 92.5, QED 0.7
Compound (SMILES): Cc1cc(C)c(OCC(=O)Nc2sc3c(c2C(=O)NC2CCS(=O)(=O)C2)CCCC3)c(C)c1
InChIKey: YGEAEJNUKIWJMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 490.65, ALogP 3.49, HBA 6, HBD 2, PSA 101.57, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)cc1
InChIKey: BKCDUCVFMKULOP-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 355.83, ALogP 2.63, HBA 3, HBD 2, PSA 81.99, QED 0.78
Compound (SMILES): Cc1ccc(C)c(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)c1
InChIKey: JAFKJSUWVDTZSI-SFHVURJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 369.85, ALogP 2.94, HBA 3, HBD 2, PSA 81.99, QED 0.77
Compound (SMILES): Cc1nc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)c(C)o1
InChIKey: YIVHEIDCCXKPDU-AWEZNQCLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 360.8, ALogP 1.93, HBA 5, HBD 2, PSA 108.02, QED 0.76
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)[C@H](C)c2ccccc2OC)=CC1=O)[C@H](C)c1ccccc1OC
InChIKey: XVOJAMVHTPQUCR-ROJLCIKYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated 20 mins before substrate addition by Ellman method
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 660.94, ALogP 7.39, HBA 8, HBD 2, PSA 83.14, QED 0.09
Compound (SMILES): Cc1cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)c(C)s1
InChIKey: XPPRBNAWVFHDDY-INIZCTEOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 375.88, ALogP 3, HBA 4, HBD 2, PSA 81.99, QED 0.76
Compound (SMILES): Cc1cc2nc(C)c(CN3CCN(c4ccccn4)CC3)n2c(C)n1
InChIKey: URKAJHJBVOPDPZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 2.37, HBA 6, HBD 0, PSA 49.56, QED 0.73
Compound (SMILES): Cn1c(N2CCCC2)nc2c(CN3CCN(c4ccc(F)cc4)CC3)c[nH]c2c1=O
InChIKey: SIMWCYPGUODYMF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 410.5, ALogP 2.32, HBA 6, HBD 1, PSA 60.4, QED 0.72