lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)OC(c1ccc(OCCCN3CCCC3)cc1)C(C)S2(=O)=O
InChIKey: GBYCXMWSDCDLFJ-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 431.55, ALogP 3.86, HBA 6, HBD 0, PSA 65.07, QED 0.62
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)c1n2CCN(C)C1
InChIKey: WPFKALGKSIHEKN-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells by gamma counting
Measurement: Ki = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 301.39, ALogP 1.77, HBA 4, HBD 1, PSA 46.5, QED 0.94
Compound (SMILES): Cn1c(=O)c2[nH]c3cccnc3c2n(C)c1=O
InChIKey: DTSCLFDGIVWOGR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in HEK293T cells by scintillation counting
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 230.23, ALogP 0.11, HBA 5, HBD 1, PSA 72.68, QED 0.6
Compound (SMILES): CC(C)(C(=O)O)c1ccc(-c2c[nH]c3ncc(-c4ccc5ccccc5c4)cc23)cc1
InChIKey: RFCOWWKVWSXJCS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK1 by fluorescence polarization assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 406.49, ALogP 6.41, HBA 2, HBD 2, PSA 65.98, QED 0.36
Compound (SMILES): CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1CC(=O)N1CCOCC1
InChIKey: TYGGXTQYDZIYQW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 473.51, ALogP 0.43, HBA 8, HBD 2, PSA 117, QED 0.65
Compound (SMILES): Cn1cc(C2=C(c3nn(CCCCn4ccnc4)c4ncccc34)C(=O)NC2=O)c2ccccc21
InChIKey: GTZKVOVHHDOCAP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Escherichia coli BL21 assessed as phosphate incorporation in CREB
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 465.52, ALogP 3.17, HBA 8, HBD 1, PSA 99.63, QED 0.29
Compound (SMILES): CCN(C)Cc1[nH]c2ccc(OC)cc2c1CCNC(C)=O
InChIKey: JUDFDBKKMBAQSU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells by gamma counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 303.41, ALogP 2.31, HBA 3, HBD 2, PSA 57.36, QED 0.83
Compound (SMILES): COc1ccc2[nH]c(CN(C)c3ccc(C(F)(F)F)cc3)c(CCNC(C)=O)c2c1
InChIKey: WQYNWUPUMDNUPV-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells by gamma counting
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 419.45, ALogP 4.51, HBA 3, HBD 2, PSA 57.36, QED 0.59
Compound (SMILES): COc1ccc2c(c1)c(C1=C(n3ccc4ncccc43)C(=O)NC1=O)cn2CCCn1ccnc1
InChIKey: PYHDPTGVFANSRA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-GSK3beta expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 466.5, ALogP 3.31, HBA 8, HBD 1, PSA 95.97, QED 0.37
Compound (SMILES): O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCn2ccnc2)c2cc(Br)ccc12
InChIKey: OXUZVGQBCQAWEF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-GSK3beta expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 515.37, ALogP 4.07, HBA 7, HBD 1, PSA 86.74, QED 0.35
Compound (SMILES): CCCOc1cnc2c(c1)[nH]c1c(=O)n(CCC)c(=O)n(CCC)c12
InChIKey: FROWSYLVSFMXMF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in HEK293T cells by scintillation counting
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 344.42, ALogP 2.65, HBA 6, HBD 1, PSA 81.91, QED 0.71
Compound (SMILES): CCCCn1nc(-c2nc3ccccc3s2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: REUQOCZUYLFNNL-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Amplification of HSF1 transcriptional activity in human heat shock-induced HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs without recovery time by immunocytochemical staining
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 368.42, ALogP 1.91, HBA 9, HBD 0, PSA 95.56, QED 0.55
Compound (SMILES): CC1C(c2ccc(OCCCN3CCCC3)cc2)Oc2ccccc2S1(=O)=O
InChIKey: ITYMMRKSCDTSQX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human cloned histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding by cell-based assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 401.53, ALogP 3.85, HBA 5, HBD 0, PSA 55.84, QED 0.69
Compound (SMILES): CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1CC(=O)O
InChIKey: ZVONYKPATJUXSO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 404.4, ALogP 0.65, HBA 7, HBD 3, PSA 124.76, QED 0.67
Compound (SMILES): Cn1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21
InChIKey: UQOPLFRRDTXROR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Escherichia coli BL21 assessed as phosphate incorporation in CREB
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 470.53, ALogP 2.21, HBA 8, HBD 1, PSA 94.28, QED 0.43
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)c1n2CCCN(C)C1
InChIKey: AJXXAUPRLYVAPM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells by gamma counting
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 315.42, ALogP 2.16, HBA 4, HBD 1, PSA 46.5, QED 0.94
Compound (SMILES): [11CH3]N1CCC[C@H]1COc1cnc(Cl)c(/C=C/c2ccncc2)c1
InChIKey: RWKPRGCPWHRQIL-OYROAHCFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [125I]5-A-85380 from alpha4beta2 nicotinic receptor in rat brain
Measurement: Ki = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 329.83, ALogP 3.77, HBA 4, HBD 0, PSA 38.25, QED 0.78
Compound (SMILES): O=C(O)/C=C/CN1CCc2c(c3ccccc3n2Cc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)C1
InChIKey: ZFQPMHOCTSJGGH-VDIYVKJESA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 from CYSLT1 receptor in guinea pig lung membrane
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 534.06, ALogP 7.06, HBA 4, HBD 1, PSA 58.36, QED 0.23
Compound (SMILES): O=C(O)c1ccccc1OCCN1CCc2c(c3ccccc3n2Cc2cccc(/C=C/c3ccc4cc(F)c(F)cc4n3)c2)C1
InChIKey: DURQOFQIVXVCQC-WYMLVPIESA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 from CYSLT1 receptor in guinea pig lung membrane
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 615.68, ALogP 7.82, HBA 5, HBD 1, PSA 67.59, QED 0.18
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1ccccc1)Cc1cccc(Cl)c1
InChIKey: ALAFJMHATDEUOL-UXHICEINSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 by continuous fluorimetric assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 399.92, ALogP 3.02, HBA 3, HBD 2, PSA 75.43, QED 0.75
Compound (SMILES): CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1Cc1ccn[nH]1
InChIKey: DKHKLJBJHQLMDT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 426.45, ALogP 1.49, HBA 7, HBD 3, PSA 116.14, QED 0.57
Compound (SMILES): Cc1cc2c3c(c1)-c1c(ccc(O)c1O)C[C@H]3N(C)CC2
InChIKey: QRJZCXSRTBCYIW-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2short receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 281.36, ALogP 3.16, HBA 3, HBD 2, PSA 43.7, QED 0.73
Compound (SMILES): Cn1cc(-c2nc(N)ncc2-c2ccc(-c3ccccc3)cc2)c2ccccc21
InChIKey: CVIMBUQNJRLCFV-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 376.46, ALogP 5.55, HBA 4, HBD 1, PSA 56.73, QED 0.45
Compound (SMILES): Nc1cccc(-c2cnc(N)nc2-c2c[nH]c3ccccc23)c1
InChIKey: RVBRFMSEHNINPW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 301.35, ALogP 3.46, HBA 4, HBD 3, PSA 93.61, QED 0.49
Compound (SMILES): Cn1cc(-c2nc(N)ncc2-c2cccc(N)c2)c2ccccc21
InChIKey: YXAORXPHJOQBAP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 315.38, ALogP 3.47, HBA 5, HBD 2, PSA 82.75, QED 0.55
Compound (SMILES): CN1CCC[C@H]1COc1cnc(Cl)c(OCc2ccnc(F)c2)c1
InChIKey: QECSLNSAYMSPEK-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 351.81, ALogP 3.32, HBA 5, HBD 0, PSA 47.48, QED 0.75
Compound (SMILES): CC1(C(=O)O[C@H]2C[N+]3(CCCOc4ccccc4)CCC2CC3)c2ccccc2-c2ccccc21.[Br-]
InChIKey: KVAQGLGKAIWEJG-NTHLUGJQSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 468.62, ALogP 5.59, HBA 3, HBD 0, PSA 35.53, QED 0.26
Compound (SMILES): NC1(C(=O)O)CCCCC1
InChIKey: WOXWUZCRWJWTRT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 143.19, ALogP 0.73, HBA 2, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1cccs1)c1cccs1)C2.[Br-]
InChIKey: LLORSFIKGQRFSL-QQEZHUOCSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 364.51, ALogP 2.83, HBA 5, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)C1(O)c2ccccc2Oc2ccccc21.[Br-]
InChIKey: WSJPAAOJWAKGSF-BCGUBYTQSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 456.56, ALogP 4.42, HBA 4, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): COCC1[C@@H]2CC[C@H]1CN(CCN1CCN(c3cccc(Cl)c3)C1=O)C2
InChIKey: JATQVZAOCJUHTI-MCPYQZEQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 377.92, ALogP 3.19, HBA 3, HBD 0, PSA 36.02, QED 0.76
Compound (SMILES): CN(C)C(=O)c1ccc2c(c1)nc1n2C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)C1.O=C(O)C(F)(F)F
InChIKey: YUDBBGKHTDJABU-KKJWGQAZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 388.39, ALogP 2.82, HBA 4, HBD 1, PSA 64.15, QED 0.69
Compound (SMILES): N[C@H]1Cn2c(nc3cccnc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: AXJVGULABHSERI-OIYPRRECSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 318.3, ALogP 2.52, HBA 4, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3cccc(C(C)(C)C)c3)s2)cc1OCCO
InChIKey: PWNBCXARKXHHNK-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 = 1307 nM (pChEMBL 5.880000114440918)
Descriptors: MW 440.57, ALogP 4.66, HBA 6, HBD 2, PSA 80.68, QED 0.53
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@H](CN2Cc3ccccc3C2=O)C(=O)O)c(C)c1
InChIKey: QLEGVHYGZPITMQ-QGZVFWFLSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 402.47, ALogP 2, HBA 4, HBD 2, PSA 103.78, QED 0.77
Compound (SMILES): COc1ccccc1C(=O)NC[C@@H](NS(=O)(=O)c1c(C)cc(C)cc1C)C(=O)O
InChIKey: OVMMVMYICJMMRY-MRXNPFEDSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 420.49, ALogP 1.78, HBA 5, HBD 3, PSA 121.8, QED 0.6
Compound (SMILES): Cc1ccccc1S(=O)(=O)N[C@H](CNC(=O)c1ccoc1)C(=O)O
InChIKey: MSIZOHMWLYMHPV-GFCCVEGCSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 352.37, ALogP 0.75, HBA 5, HBD 3, PSA 125.71, QED 0.67
Compound (SMILES): O=C1N(CCN2CCC(c3ccc(Cl)cc3)CC2)CCN1c1cccc(Cl)c1
InChIKey: NCDNWTYTZTXJIU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 418.37, ALogP 5.12, HBA 2, HBD 0, PSA 26.79, QED 0.67
Compound (SMILES): O=C1N(CCN2CCC(c3nnc(-c4ccccc4)o3)CC2)CCN1c1cccc(Cl)c1
InChIKey: INZVCQWDAXDGMY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 451.96, ALogP 4.51, HBA 5, HBD 0, PSA 65.71, QED 0.55
Compound (SMILES): CC(Cc1ccc(Oc2cc(N3CCN(c4ncccn4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O
InChIKey: BNHDABHPDDHZAL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in U2OS cells by luciferase transactivation assay
Measurement: EC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 527.59, ALogP 3.43, HBA 10, HBD 2, PSA 139.82, QED 0.33
Compound (SMILES): O=C(Oc1ccc(Br)cc1)N1CCCN2CCC1CC2
InChIKey: QOXAQJHELNUSKO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.23, ALogP 3.12, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): N[C@H]1Cn2c(nc3cnc(C(F)(F)F)cc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IZCQHJKKGJQRIZ-KHEMJLMASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 386.3, ALogP 3.53, HBA 4, HBD 1, PSA 56.73, QED 0.51
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3ccc(C)c(F)c3)s2)cc1OCCO
InChIKey: DYEGEEMFKJLIAG-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 416.47, ALogP 3.81, HBA 6, HBD 2, PSA 80.68, QED 0.58
Compound (SMILES): Cc1ncc(-c2c(C)c(CN[C@H]3CC[C@@H](F)C3)nn2C)cc1F
InChIKey: DUMZWTCTHDHHDV-KGLIPLIRSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from ORL1 receptor
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 320.39, ALogP 3.22, HBA 4, HBD 1, PSA 42.74, QED 0.94
Compound (SMILES): Cc1c(CN[C@H]2CC[C@@H](F)C2)nn(C)c1-c1cc(F)cc(Cl)c1
InChIKey: CYGXJJSQRCWKRQ-HIFRSBDPSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from ORL1 receptor
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 339.82, ALogP 4.17, HBA 3, HBD 1, PSA 29.85, QED 0.91
Compound (SMILES): C[C@@H]1CN(C(=O)Oc2ccc(Br)cc2)[C@@H](C)CN1
InChIKey: MIKIVVXHMFOLQJ-ZJUUUORDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.19, ALogP 2.63, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCc1cc(OC)cc2nc(-c3cccnc3N3CCN(CCC#N)CC3)oc(=O)c12
InChIKey: GRLHORUCGJUPEE-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 419.49, ALogP 2.86, HBA 8, HBD 0, PSA 95.49, QED 0.6
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: RNTYIKPIYKKYJO-JVUIIJMSSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of interaction between fluorescein-labeled proline hydroxylated human HIFalpha (556 to 575) and human VHL-human elongin B-human elongin C complex expressed in Escherichia coli by fluorescence polarization assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 2307.5
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: BTRHOMVDGSLCEM-SMMYLCQGSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of interaction between fluorescein-labeled proline hydroxylated human HIFalpha (556 to 575) and human VHL-human elongin B-human elongin C complex expressed in Escherichia coli by fluorescence polarization assay
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 2307.52
Compound (SMILES): Cn1c(=O)cc(Nc2cc(C(=O)NC3CC3)ccc2Cl)c2cnn(-c3ccc(F)cc3)c21
InChIKey: VPYHMFOFGLWNPN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylation of ATF2 by scintillation proximity assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 451.89, ALogP 4.15, HBA 6, HBD 2, PSA 80.95, QED 0.48
Compound (SMILES): O=C(Oc1ccccc1)N1CCN2CCC1CC2
InChIKey: XWTAQEXSIBGWRM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 246.31, ALogP 1.97, HBA 3, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): O=C(Oc1ccc(Cl)cc1)N1CCN2CCC1CC2
InChIKey: GQFQQNUESWTTHF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 280.75, ALogP 2.62, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): O=C(Oc1ccccc1Cl)N1CCN2CCC1CC2
InChIKey: QDUOVDJLVGQJCE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 280.75, ALogP 2.62, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): COc1ccc(OC)c(/C=C2\CCC/C(=C\c3cc(OC)ccc3OC)C2=O)c1
InChIKey: JCWLEVUCPKGMBT-UNZYHPAISA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs by ARE-driven luciferase reporter gene assay
Measurement: EC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 394.47, ALogP 4.94, HBA 5, HBD 0, PSA 53.99, QED 0.65
Compound (SMILES): Cc1cccc(C)c1-c1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIKey: GGWZSSQNWPROOB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in cells assessed as mobilization of intracellular calcium by FLIPR assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 353.4, ALogP 3.8, HBA 6, HBD 1, PSA 73.34, QED 0.78
Compound (SMILES): Cc1cccc(C)c1-c1nnc(NC(=O)c2ccc3c(c2)OCCCO3)s1
InChIKey: WNOHEDFVRFWMIB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in cells assessed as mobilization of intracellular calcium by FLIPR assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 381.46, ALogP 4.24, HBA 6, HBD 1, PSA 73.34, QED 0.73
Compound (SMILES): Cc1cccc(C)c1-c1nnc(NC(=O)c2ccc3c(c2)OCCN3C)s1
InChIKey: POSZLJRPLBOPFO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in cells assessed as mobilization of intracellular calcium by FLIPR assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 380.47, ALogP 3.9, HBA 6, HBD 1, PSA 67.35, QED 0.75
Compound (SMILES): CCN(CC)CCc1c[nH]c2ccc3c(c12)CCNC3=O
InChIKey: ACRUSVKWMVZJFM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by microplate scintillation counting
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 285.39, ALogP 2.34, HBA 2, HBD 2, PSA 48.13, QED 0.89
Compound (SMILES): CN1CCC(C(=O)NCCc2c[nH]c3ccc4c(c23)CCNC4=O)C1
InChIKey: KZYOFYQEJLXXSP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by microplate scintillation counting
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 340.43, ALogP 1.06, HBA 3, HBD 3, PSA 77.23, QED 0.78
Compound (SMILES): CN(CCN1CCN(c2ccc3c(c2)OCO3)C1=O)C[C@]12CC[C@H](CC1)C2(C)C
InChIKey: ABSKTFYOWZQKEU-LBEPJEHYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 399.54, ALogP 3.81, HBA 4, HBD 0, PSA 45.25, QED 0.73
Compound (SMILES): CCn1c(=O)cc(Nc2cc(C(=O)NC3CC3)ccc2Cl)c2cnn(-c3ccc(F)cc3)c21
InChIKey: YOVXRUKFHBFIMA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylation of ATF2 by scintillation proximity assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 465.92, ALogP 4.64, HBA 6, HBD 2, PSA 80.95, QED 0.43
Compound (SMILES): CCn1c(=O)cc(Oc2cc(C(=O)NC3CC3)ccc2C)c2cnn(-c3ccc(F)cc3)c21
InChIKey: QOPXETBXXJMWAF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylation of ATF2 by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 446.48, ALogP 4.34, HBA 6, HBD 1, PSA 78.15, QED 0.48
Compound (SMILES): Cc1ccc(OC(=O)N2CCN3CCC2CC3)cc1
InChIKey: ARTYZBLKDXNPKZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 260.34, ALogP 2.27, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): Cc1cccc2nc(-c3cccnc3NCCN3CCOCC3)oc(=O)c12
InChIKey: VQKOCGWBRSNFII-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 366.42, ALogP 2.3, HBA 7, HBD 1, PSA 80.49, QED 0.74
Compound (SMILES): CCN1CCOc2ccc(C(=O)Nc3nnc(-c4c(Cl)cccc4Cl)s3)cc21
InChIKey: GDWDVTWHKOMUSN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in cells assessed as mobilization of intracellular calcium by FLIPR assay
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 435.34, ALogP 4.98, HBA 6, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): O=C1NCCc2c1ccc1[nH]cc(CCNC(=O)C3CCN(c4ncccn4)CC3)c21
InChIKey: QUWJDVXOKDKIEY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by microplate scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 418.5, ALogP 1.82, HBA 5, HBD 3, PSA 103.01, QED 0.59
Compound (SMILES): Cn1c(=O)cc(Nc2cc(C(=O)NC3CC3)ccc2F)c2cnn(-c3ccc(F)cc3F)c21
InChIKey: LTSRZPCKUJCRGM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylation of ATF2 by scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 453.42, ALogP 3.78, HBA 6, HBD 2, PSA 80.95, QED 0.48
Compound (SMILES): O=C(Oc1cccc(Oc2ccccc2)c1)N1CCN2CCC1CC2
InChIKey: AYCNUZWGWYNLIZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.41, ALogP 3.76, HBA 4, HBD 0, PSA 42.01, QED 0.85
Compound (SMILES): Cc1cccc2nc(-c3cccnc3N(C)CCN(C)C)oc(=O)c12
InChIKey: BAQGGLDDJABHRL-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 338.41, ALogP 2.56, HBA 6, HBD 0, PSA 62.47, QED 0.71
Compound (SMILES): COc1cc(/C=C/C(=O)/C=C/c2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O
InChIKey: GLXJWVWKKACLCW-NXZHAISVSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Cellular Firefly Luciferase Assay (NFkB): The NF-kB activities of curcumin and analogs were determined by a cellular firefly luciferase assay. This assay utilized a commercially available cell line (Panomics 293T-luc cellular assay) developed for screening inhibitors of NF-kB. This cell line is stably transfected with a luciferase reporter controlled by an NF-kB dependent promoter. The cell is stimulated with tumor necrosis factor alpha (TNFalpha) which activates NF-kB. NF-kB then binds to one of six promoter regions on the cell's DNA leading to the production of a luciferase enzyme. Luciferin is added to the cell lysates and the luciferase enzyme catalyzes a cleavage of luciferin leading to the emission of light.
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 410.42, ALogP 3.85, HBA 7, HBD 0, PSA 88.13, QED 0.37
Compound (SMILES): CC(C)C(=O)NCc1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: MKFZSEPJRCRABZ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 311.36, ALogP 3.44, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): O=C(NCCc1c[nH]c2ccc3c(c12)CCNC3=O)c1ccncc1
InChIKey: XDJBPOOLDFAUJA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by microplate scintillation counting
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 334.38, ALogP 1.82, HBA 3, HBD 3, PSA 86.88, QED 0.68
Compound (SMILES): O=C(NCCc1c[nH]c2ccc3c(c12)CCNC3=O)c1ccccn1
InChIKey: DFFPYDJJMPQRKQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by microplate scintillation counting
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 334.38, ALogP 1.82, HBA 3, HBD 3, PSA 86.88, QED 0.68
Compound (SMILES): CN1CCCN(C(=O)NCCc2c[nH]c3ccc4c(c23)CCNC4=O)CC1
InChIKey: LWQWQCIGTFQIEH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by microplate scintillation counting
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 369.47, ALogP 1.34, HBA 3, HBD 3, PSA 80.47, QED 0.76
Compound (SMILES): O=C1NCCc2c1ccc1[nH]cc(CCNC(=O)N3CCCNC(F)(F)C3)c21
InChIKey: ISKNTZZOIHSDKZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by microplate scintillation counting
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 391.42, ALogP 1.59, HBA 3, HBD 4, PSA 89.26, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Oc1cc(=O)n(C)c2c1cnn2-c1c(F)cccc1F
InChIKey: ZOSBVSQWSFPSNL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylation of ATF2 by scintillation proximity assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 450.45, ALogP 4, HBA 6, HBD 1, PSA 78.15, QED 0.5
Compound (SMILES): O=C(c1ccccc1)c1cc(OC(=O)N2CCN3CCC2CC3)ccc1Br
InChIKey: VVRPKFMCZNMWRF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 429.31, ALogP 3.96, HBA 4, HBD 0, PSA 49.85, QED 0.69
Compound (SMILES): CC(=O)c1c[nH]c2ccccc12
InChIKey: VUIMBZIZZFSQEE-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to 15N-labeled recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) assessed as 1H/13N chemical shift perturbation by measuring dissociation constant by NMR titration analysis
Measurement: Kd = 1195000 nM (pChEMBL 2.9200000762939453)
Descriptors: MW 159.19, ALogP 2.37, HBA 1, HBD 1, PSA 32.86, QED 0.64
Compound (SMILES): CCCN(CCC)C(=O)NCc1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: BKYPFBBGDSHHFU-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 368.46, ALogP 4.5, HBA 3, HBD 1, PSA 50.16, QED 0.67
Compound (SMILES): CC1(C)SCC(CCCCC(=O)Nc2ccc3c(c2)C[C@@H](C(=O)O)OC3)S1
InChIKey: CWVUHYDATSNIPG-DJNXLDHESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 164.7 nM (pChEMBL 6.78000020980835)
Descriptors: MW 409.57, ALogP 4.3, HBA 5, HBD 2, PSA 75.63, QED 0.65
Compound (SMILES): CCCC(CCC)C(=O)NCc1ccc2c(cnn2-c2ccccc2C)c1
InChIKey: UOCGOPWZUQBYRN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 363.51, ALogP 5.17, HBA 3, HBD 1, PSA 46.92, QED 0.6
Compound (SMILES): O=C(C1CC1c1cccnc1)C12CC3CC(CC(C3)C1)C2
InChIKey: BLSINDLRTIRLFV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs by scintillation counting
Measurement: Ki = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 281.4, ALogP 3.97, HBA 2, HBD 0, PSA 29.96, QED 0.84
Compound (SMILES): COc1cc(C2CC2)c2c(=O)oc(-c3cccnc3N3CCC(C(=O)O)CC3)nc2c1
InChIKey: QJROWLZJTJOWCB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 421.45, ALogP 3.44, HBA 7, HBD 1, PSA 105.76, QED 0.67
Compound (SMILES): CCCC(CCC)C(=O)NCc1ccc2c(cnn2-c2ccccc2OC)c1
InChIKey: WATNXVHKRRTUFK-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 379.5, ALogP 4.87, HBA 4, HBD 1, PSA 56.15, QED 0.58
Compound (SMILES): CCCC(CCC)C(=O)NCc1ccc2c(cnn2-c2cccc(OC)c2)c1
InChIKey: UPMCSVWRMKPGAO-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 379.5, ALogP 4.87, HBA 4, HBD 1, PSA 56.15, QED 0.58
Compound (SMILES): N=C(N)c1ccc(-c2nc3cc(C(=N)N)ccc3[nH]2)cc1
InChIKey: CZPXYHUXDSNUPW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 278.32, ALogP 1.8, HBA 3, HBD 5, PSA 128.42, QED 0.37
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@H](CNC(=O)c2ccccc2)C(=O)O)c(C)c1
InChIKey: BLMGUHNYNIGZAW-MRXNPFEDSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 390.46, ALogP 1.77, HBA 4, HBD 3, PSA 112.57, QED 0.67
Compound (SMILES): CC(=O)NC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O
InChIKey: OPIJWCWSWGPAKY-SNVBAGLBSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 286.31, ALogP -0.45, HBA 4, HBD 3, PSA 112.57, QED 0.66
Compound (SMILES): N#Cc1ccc(OC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)nc1
InChIKey: PCUWWJNYQGRHFM-CVEARBPZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by mass spectrometry
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 418.42, ALogP 2.7, HBA 5, HBD 1, PSA 92.24, QED 0.7
Compound (SMILES): NC(=O)CSc1nnc(-c2cccs2)n1Cc1ccccc1
InChIKey: CVKKOKLNCJLUEW-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 330.44, ALogP 2.63, HBA 6, HBD 1, PSA 73.8, QED 0.71
Compound (SMILES): Cn1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nnc1-c1ccco1
InChIKey: JNKPCIXBACFHNG-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of N-terminal 6xHis-tagged human Cdc25A (336-523) catalytic domain expressed in Escherichia coli after 20 mins by fluorescent plate reader assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 375.45, ALogP 4.72, HBA 6, HBD 0, PSA 60.92, QED 0.36
Compound (SMILES): CCCCCc1ccc(-c2ccc(OC(=O)C3CCC(CC)CC3)cc2)nc1
InChIKey: GTVRLXJURIMUBV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs by scintillation counting
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 379.54, ALogP 6.6, HBA 3, HBD 0, PSA 39.19, QED 0.29
Compound (SMILES): CCc1cc(OC)cc2nc(-c3cccnc3N3CCN(CC(=O)O)CC3)oc(=O)c12
InChIKey: HMYNOKASGANDBO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 424.46, ALogP 2.03, HBA 8, HBD 1, PSA 109, QED 0.64
Compound (SMILES): CCc1cc(OC)cc2nc(-c3cccnc3N3CCC[C@@H](C(=O)O)C3)oc(=O)c12
InChIKey: YIJFVTHTWPIZQI-CQSZACIVSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 409.44, ALogP 3.12, HBA 7, HBD 1, PSA 105.76, QED 0.69
Compound (SMILES): CO[C@@H](Cc1ccc(NC(=O)CCCC[C@@H]2CCSS2)cc1)C(=O)O
InChIKey: JDVHKIOLKPCZJJ-CVEARBPZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 148.7 nM (pChEMBL 6.829999923706055)
Descriptors: MW 383.54, ALogP 3.98, HBA 5, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): Cc1ccccc1CCNS(=O)(=O)c1ccc(-n2cnnn2)c(C)c1
InChIKey: SXSKSEQGJMOFEH-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 357.44, ALogP 1.8, HBA 6, HBD 1, PSA 89.77, QED 0.73
Compound (SMILES): O=C(O)c1cccc(-n2nnnc2SCC(=O)c2ccccc2F)c1
InChIKey: QAQGGZRRBVDPEY-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 358.35, ALogP 2.47, HBA 7, HBD 1, PSA 97.97, QED 0.53
Compound (SMILES): CCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1cccnc1
InChIKey: TVHPKVHOXPVHLC-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of N-terminal 6xHis-tagged human Cdc25A (336-523) catalytic domain expressed in Escherichia coli after 20 mins by fluorescent plate reader assay
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 358.85, ALogP 3.99, HBA 6, HBD 0, PSA 60.67, QED 0.49
Compound (SMILES): O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C\c1cn(Cc2ccccc2)c2ccccc12
InChIKey: QBLFZFAXWOJNTL-ZHZULCJRSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P02829
Assay: Inhibition of yeast Hsp90 ATPase activity by ATPase assay using malachite green colorimetric method
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 439.45, ALogP 4.5, HBA 4, HBD 1, PSA 71.41, QED 0.38
Compound (SMILES): COc1ccc(-c2cc(-c3nnc(S)n3-c3cccc4ccccc34)[nH]n2)cc1
InChIKey: JKMKHPDQLYERTO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.48, ALogP 4.77, HBA 6, HBD 2, PSA 68.62, QED 0.43
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@H](CNC(=O)c2cccnc2)C(=O)O)c(C)c1
InChIKey: MDQKXNZNLFVCRA-OAHLLOKOSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 391.45, ALogP 1.17, HBA 5, HBD 3, PSA 125.46, QED 0.65
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: HCNFEYAQXGBVLO-UWALROLSSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Displacement of [3H]nociceptin from rat ORL1 receptor expressed in african green monkey COS7 cells by competitive binding assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1967.23
Compound (SMILES): N[C@H]1Cn2c(nc3c(F)c(F)c(F)cc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: QBWXYELDUXNSAJ-JDBHXEDDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 371.28, ALogP 3.54, HBA 3, HBD 1, PSA 43.84, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1C
InChIKey: SRTIFFMEKJLELZ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 = 8218 nM (pChEMBL 5.079999923706055)
Descriptors: MW 390.43, ALogP 5.62, HBA 3, HBD 1, PSA 41.99, QED 0.63
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OC
InChIKey: LINFHMWTGYJLOX-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 422.43, ALogP 5.02, HBA 5, HBD 1, PSA 60.45, QED 0.61
Compound (SMILES): O=C(NC[C@@H](NS(=O)(=O)c1ccccc1I)C(=O)O)c1ccccc1
InChIKey: NZOBJFNNGGYDFC-CYBMUJFWSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 474.28, ALogP 1.45, HBA 4, HBD 3, PSA 112.57, QED 0.53
Compound (SMILES): CS(=O)(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: GOWADPNMGMEPQF-NEPJUHHUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by mass spectrometry
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 393.43, ALogP 0.9, HBA 4, HBD 2, PSA 92.5, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1
InChIKey: JGRMUIIVSDKLCZ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 = 1218 nM (pChEMBL 5.909999847412109)
Descriptors: MW 392.4, ALogP 5.01, HBA 4, HBD 1, PSA 51.22, QED 0.66
Compound (SMILES): CCN(CC)CCN1CCN(c2cccc(Cl)c2)C1=O
InChIKey: ZPZJOEGHLORCHV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 295.81, ALogP 2.92, HBA 2, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): O=C(NC[C@@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)O)c1ccccc1
InChIKey: GLGXPBAPMLHSDO-CYBMUJFWSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 417.27, ALogP 2.15, HBA 4, HBD 3, PSA 112.57, QED 0.64
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OCC[18F])N3C/C=C/I)cc1
InChIKey: HOLJKTPTYVYXQS-NWUNOEDWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to DAT
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 457.33, ALogP 4.39, HBA 3, HBD 0, PSA 29.54, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)nc1n2C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)C1.O=C(O)C(F)(F)F
InChIKey: QQSJPGFYXMMHIK-BTAXJDQBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 395.41, ALogP 2.52, HBA 5, HBD 1, PSA 77.98, QED 0.68