lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCN(C)CC2)cc1Cl
InChIKey: VEAOAGWVWGIWCO-MRXNPFEDSA-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 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 535.01, ALogP 4.15, HBA 5, HBD 0, PSA 47.1, QED 0.55
Compound (SMILES): N#CCN1CCCCC1C1C[C@@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: OGIJRHBALHRLTO-IPEYFGQDSA-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 468.47, ALogP 6.7, HBA 3, HBD 0, PSA 30.27, QED 0.46
Compound (SMILES): COc1ccc(C(=O)c2sc(Nc3ccccc3)nc2N)cc1
InChIKey: MWRZPNGRLYXGKP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 325.39, ALogP 3.71, HBA 6, HBD 2, PSA 77.24, QED 0.7
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
InChIKey: AZEXWHKOMMASPA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 392.46, ALogP 5.28, HBA 5, HBD 0, PSA 52.83, QED 0.41
Compound (SMILES): FC(F)(F)Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
InChIKey: NOIXNOMHHWGUTG-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 = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 460.46, ALogP 6.3, HBA 5, HBD 0, PSA 52.83, QED 0.3
Compound (SMILES): O=C(N[C@@H]1C[C@H]1c1ccccc1)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: IIPPFWIHUHXQNA-PKOBYXMFSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 389.46, ALogP 3.58, HBA 5, HBD 1, PSA 84.15, QED 0.74
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCN1C(=O)C=CC1=O
InChIKey: GZNZRHSGGQUYAP-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 369.55, ALogP 6.06, HBA 2, HBD 0, PSA 37.38, QED 0.2
Compound (SMILES): O=C(O)c1ccc(-c2noc(C3CCN(C(=O)NC4CC4c4ccccc4)CC3)n2)cc1
InChIKey: ACXQPBJHXILGLA-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 432.48, ALogP 3.88, HBA 5, HBD 2, PSA 108.56, QED 0.63
Compound (SMILES): Cn1cc(-c2nc(N)ncc2-c2ccc(C(N)=O)cc2)c2ccccc21
InChIKey: AWDMKXGBNZUABM-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 343.39, ALogP 2.98, HBA 5, HBD 2, PSA 99.82, QED 0.6
Compound (SMILES): CCCN1CCc2cc(-c3ccc(O)cc3)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: XBVJCBMEJLKETB-ZMBIFBSDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in Ltk deficient fibroblast cells by liquid scintillation counting
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 387.48, ALogP 5, HBA 4, HBD 3, PSA 63.93, QED 0.55
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2c(O)c(O)ccc12
InChIKey: DLDOVDSFVAFCQE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 282.3, ALogP 3.1, HBA 4, HBD 2, PSA 70.67, QED 0.56
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1CC1)Cc1cccc(Cl)c1
InChIKey: IGLNCVBGTJJFNA-SJORKVTESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 by continuous fluorimetric assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.89, ALogP 2.12, HBA 3, HBD 2, PSA 75.43, QED 0.78
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1CC1)Cc1cc(F)c(F)cc1F
InChIKey: KTPNRELJRRCFFY-KGLIPLIRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 by continuous fluorimetric assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 383.41, ALogP 1.88, HBA 3, HBD 2, PSA 75.43, QED 0.71
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)c1ccccc1)Cc1cccc(Cl)c1
InChIKey: CIYSGOBBUFBQIH-MOPGFXCFSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 by continuous fluorimetric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 435.98, ALogP 2.57, HBA 4, HBD 2, PSA 92.5, QED 0.67
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)C1=CCCCC1
InChIKey: DPPHOBBFELMDNQ-INIZCTEOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 345.83, ALogP 2.51, HBA 3, HBD 2, PSA 81.99, QED 0.78
Compound (SMILES): COc1ccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)NC(C)(C)C)C(C)C)cc1
InChIKey: VNBSZADQGVZUID-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 474.61, ALogP 5.14, HBA 4, HBD 1, PSA 66.81, QED 0.56
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)c1
InChIKey: RNABZOAFYBXFAJ-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 355.83, ALogP 2.63, HBA 3, HBD 2, PSA 81.99, QED 0.78
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)c1C
InChIKey: AWXHQDBKSFRUKY-SFHVURJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 369.85, ALogP 2.94, HBA 3, HBD 2, PSA 81.99, QED 0.77
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCC#N
InChIKey: MZRVIHRERYCHBL-HNNXBMFYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 401.9, ALogP 2.35, HBA 5, HBD 2, PSA 99.81, QED 0.73
Compound (SMILES): O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(c1ccc(F)cc1)c1c[nH]c(=O)c(Cl)c1
InChIKey: ACHAGBFZZOHGJZ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of NaV1.5 sodium channel expressed in CHO cells by patch clamp assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 601.04, ALogP 6.48, HBA 4, HBD 2, PSA 70.13, QED 0.23
Compound (SMILES): CCCCC(NC(=O)CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)c1ccc(=O)[nH]c1
InChIKey: ORCCEUNUHQADKD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as [35S]GTPgammaS accumulation
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 528.62, ALogP 5.83, HBA 4, HBD 2, PSA 70.13, QED 0.35
Compound (SMILES): c1ccc([C@@H]2Sc3ccccc3O[C@@H]2c2ccc(OCCCN3CCCC3)cc2)cc1
InChIKey: RIDRYHZYVUEBMC-SXOMAYOGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK499 binding to human ERG transfected in HEK293 cells by microscintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 431.6, ALogP 6.52, HBA 4, HBD 0, PSA 21.7, QED 0.4
Compound (SMILES): CC1=C(c2ccc(OCCCN3CCCC3)cc2)Oc2ccccc2S1
InChIKey: DREYZGCIOLBBDK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK499 binding to human ERG transfected in HEK293 cells by microscintillation counting
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 367.51, ALogP 5.42, HBA 4, HBD 0, PSA 21.7, QED 0.64
Compound (SMILES): Cn1c(N2CCCC2)nc2c(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)c[nH]c2c1=O
InChIKey: VXWWHYWZTKORBH-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 461.4, ALogP 3.49, HBA 6, HBD 1, PSA 60.4, QED 0.64
Compound (SMILES): Cn1c(N2CCOCC2)nc2c(CN3CCN(c4ccccc4)CC3)c[nH]c2c1=O
InChIKey: BPXOVNRRDFBZBM-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 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 408.51, ALogP 1.42, HBA 7, HBD 1, PSA 69.63, QED 0.7
Compound (SMILES): COc1ccc2c(c1)S(=O)(=O)C(C)C(c1ccc(OCCCN3CCCC3)cc1)O2
InChIKey: YZSDHSPCNCYZKJ-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 431.55, ALogP 3.86, HBA 6, HBD 0, PSA 65.07, QED 0.62
Compound (SMILES): COc1ccc2c(c1)OC(c1ccc(OCCCN3CCCC3)cc1)C(C)S2(=O)=O
InChIKey: GBYCXMWSDCDLFJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK499 binding to human ERG transfected in HEK293 cells by microscintillation counting
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 431.55, ALogP 3.86, HBA 6, HBD 0, PSA 65.07, QED 0.62
Compound (SMILES): Cn1c(=O)c2[nH]c3cccnc3c2n(C)c1=O
InChIKey: DTSCLFDGIVWOGR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293T cells by scintillation counting
Measurement: Ki = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 230.23, ALogP 0.11, HBA 5, HBD 1, PSA 72.68, QED 0.6
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 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 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 419.45, ALogP 4.51, HBA 3, HBD 2, PSA 57.36, QED 0.59
Compound (SMILES): CCCOc1cnc2c(c1)[nH]c1c(=O)n(CCC)c(=O)n(CCC)c12
InChIKey: FROWSYLVSFMXMF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293T cells by scintillation counting
Measurement: Ki = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 344.42, ALogP 2.65, HBA 6, HBD 1, PSA 81.91, QED 0.71
Compound (SMILES): Cn1cc(-c2nc(N)ncc2-c2ccc(-c3ccccc3)cc2)c2ccccc21
InChIKey: CVIMBUQNJRLCFV-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 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: 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 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: 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 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; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
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: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
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: 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 = 1000 nM (pChEMBL 6)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.3, ALogP 2.52, HBA 4, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): O=C1N(CCN2CCC(c3ccc(Cl)cc3)CC2)CCN1c1cccc(Cl)c1
InChIKey: NCDNWTYTZTXJIU-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 = 7.943 nM (pChEMBL 8.100000381469727)
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: 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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 451.96, ALogP 4.51, HBA 5, HBD 0, PSA 65.71, QED 0.55
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
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: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in HEK293A cells assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 416.47, ALogP 3.81, HBA 6, HBD 2, PSA 80.68, QED 0.58
Compound (SMILES): Cn1c(=O)cc(Nc2cc(C(=O)NC3CC3)ccc2Cl)c2cnn(-c3ccc(F)cc3)c21
InChIKey: VPYHMFOFGLWNPN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells
Measurement: Ki = 3993 nM (pChEMBL 5.400000095367432)
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 subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from alpha3 nAChR in human IMR32 cells
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): CN(CCN1CCN(c2ccc3c(c2)OCO3)C1=O)C[C@]12CC[C@H](CC1)C2(C)C
InChIKey: ABSKTFYOWZQKEU-LBEPJEHYSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 399.54, ALogP 3.81, HBA 4, HBD 0, PSA 45.25, QED 0.73
Compound (SMILES): CCN1CCOc2ccc(C(=O)Nc3nnc(-c4c(Cl)cccc4Cl)s3)cc21
InChIKey: GDWDVTWHKOMUSN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Inhibition of human EP2 receptor by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 435.34, ALogP 4.98, HBA 6, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): O=C(c1ccccc1)c1cc(OC(=O)N2CCN3CCC2CC3)ccc1Br
InChIKey: VVRPKFMCZNMWRF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from alpha3 nAChR in human IMR32 cells
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 429.31, ALogP 3.96, HBA 4, HBD 0, PSA 49.85, QED 0.69
Compound (SMILES): CC1(C)SCC(CCCCC(=O)Nc2ccc3c(c2)C[C@@H](C(=O)O)OC3)S1
InChIKey: CWVUHYDATSNIPG-DJNXLDHESA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 409.57, ALogP 4.3, HBA 5, HBD 2, PSA 75.63, QED 0.65
Compound (SMILES): N#Cc1ccc(OC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)nc1
InChIKey: PCUWWJNYQGRHFM-CVEARBPZSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 418.42, ALogP 2.7, HBA 5, HBD 1, PSA 92.24, QED 0.7
Compound (SMILES): Cn1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nnc1-c1ccco1
InChIKey: JNKPCIXBACFHNG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.45, ALogP 4.72, HBA 6, HBD 0, PSA 60.92, QED 0.36
Compound (SMILES): CO[C@@H](Cc1ccc(NC(=O)CCCC[C@@H]2CCSS2)cc1)C(=O)O
InChIKey: JDVHKIOLKPCZJJ-CVEARBPZSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR
Measurement: IC50 = 4658 nM (pChEMBL 5.329999923706055)
Descriptors: MW 383.54, ALogP 3.98, HBA 5, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(-c3nnc(S)n3-c3cccc4ccccc34)[nH]n2)cc1
InChIKey: JKMKHPDQLYERTO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 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): 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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.28, ALogP 3.54, HBA 3, HBD 1, PSA 43.84, QED 0.4
Compound (SMILES): CS(=O)(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: GOWADPNMGMEPQF-NEPJUHHUSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 393.43, ALogP 0.9, HBA 4, HBD 2, PSA 92.5, QED 0.67
Compound (SMILES): CCN(CC)CCN1CCN(c2cccc(Cl)c2)C1=O
InChIKey: ZPZJOEGHLORCHV-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 295.81, ALogP 2.92, HBA 2, HBD 0, PSA 26.79, QED 0.81
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.41, ALogP 2.52, HBA 5, HBD 1, PSA 77.98, QED 0.68
Compound (SMILES): O=S(=O)(Oc1ccc(Cn2ccnc2)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: ACIMQWFWBOMNNZ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20-lyase activity of rat testicular microsomal P450-17alpha
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 382.36, ALogP 3.72, HBA 5, HBD 0, PSA 61.19, QED 0.63
Compound (SMILES): Cc1cc(O)cc(-c2nn(CC#N)cc2-c2cc(NC[C@H](C)O)nc(-c3cccnc3)n2)c1
InChIKey: XNRABRXYGRUDAX-INIZCTEOSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) incubated for 20 mins followed by [33P]ATP addition measured after 120 mins by HotSpot assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 441.5, ALogP 3.4, HBA 9, HBD 3, PSA 132.77, QED 0.4
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O
InChIKey: KWCPBDDHPUENIS-HPRBHFMPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG potassium channel
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.47, ALogP 3.23, HBA 2, HBD 1, PSA 40.54, QED 0.74
Compound (SMILES): CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)/C(=C/c5ccccc5)C[C@H]4[C@@H]3CC[C@@H]12
InChIKey: UICYMQZXHRACIG-KPKWYKMHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG potassium channel
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 391.56, ALogP 4.68, HBA 2, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: JTCAGRAKUAAYDY-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from prostaglandin D1 receptor in human platelet membrane
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 416.47, ALogP 3.04, HBA 4, HBD 1, PSA 79.61, QED 0.69
Compound (SMILES): CN([C@@H]1CCc2c(c3ccccn3c2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: SNFXVJPZRORJQP-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from prostaglandin D1 receptor in human platelet membrane
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 416.47, ALogP 2.88, HBA 4, HBD 1, PSA 79.09, QED 0.69
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(c4ccccc4)(N4CCCOC4=O)CC3)C(C)(C)C2)cc1
InChIKey: OBDXIMKFNFSDIF-VQFWCGETSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human serotonin transporter expressed in CHO cell membrane by scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 547.74, ALogP 5.9, HBA 5, HBD 1, PSA 71.11, QED 0.47
Compound (SMILES): CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)/C(=C/c5cccnc5)C[C@H]4[C@@H]3CC[C@@H]12
InChIKey: UMXDCWKYQFLOJM-NUPZHGKZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG potassium channel
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 392.54, ALogP 4.08, HBA 3, HBD 1, PSA 53.43, QED 0.78
Compound (SMILES): C[C@@H]1CNc2c(sc3ccc4ncccc4c23)C(=O)N1
InChIKey: BKMFUDJYEMHEKH-MRVPVSSYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human U937 cells assessed as blockade of LPS-stimulated TNFalpha production
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 283.36, ALogP 2.99, HBA 4, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): CCc1ccccc1C(=O)N(CC1CCC1)[C@H]1CCNC1
InChIKey: OCXCCNYHGSRYEK-INIZCTEOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of radioligand from human recombinant DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 286.42, ALogP 2.85, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): COc1ccccc1-c1ccc2c(ccc3sc4c(c32)NC[C@@H](C)NC4=O)n1
InChIKey: QZLQDTLFMZLLHY-GFCCVEGCSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human U937 cells assessed as blockade of LPS-stimulated TNFalpha production
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 389.48, ALogP 4.67, HBA 5, HBD 2, PSA 63.25, QED 0.52
Compound (SMILES): CSc1ccccc1C(=O)N(C1CCCCC1)[C@H]1CCNC1
InChIKey: ABYFXYVIEFXQPH-HNNXBMFYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of radioligand from human recombinant DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 318.49, ALogP 3.55, HBA 3, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N(c1ccccc1)[C@H]1CCNC1
InChIKey: HDXRSCIIKGHXQP-AWEZNQCLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 334.34, ALogP 3.71, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): COc1ccc([C@H](N[C@@H]2CC[C@@H](C(=O)N3CCC(C(=O)N4CCCC4)(c4ccccc4)CC3)C(C)(C)C2)C(F)(F)F)cc1
InChIKey: DHGONFXRNQVIET-FGUUHEIUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG potassium channel expressed in HEK293 cells
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 599.74, ALogP 6.27, HBA 4, HBD 1, PSA 61.88, QED 0.41
Compound (SMILES): c1ccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)cc1
InChIKey: KSQOUNJPKDJKKL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 305.42, ALogP 3.93, HBA 2, HBD 2, PSA 31.06, QED 0.77
Compound (SMILES): c1ccc(CN(c2ccc3[nH]ccc3c2)C2CCCNC2)cc1
InChIKey: ISYQRUPHFNFRMZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 305.43, ALogP 3.93, HBA 2, HBD 2, PSA 31.06, QED 0.77
Compound (SMILES): CCc1c(CN[C@H]2CC[C@@H](F)C2)nc(-c2ncccc2Cl)n1-c1ccc(C)nc1
InChIKey: NAYSJCOQZSLLDI-CVEARBPZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells overexpressing Ikr channel protein
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 413.93, ALogP 4.83, HBA 5, HBD 1, PSA 55.63, QED 0.63
Compound (SMILES): Cn1cc(-c2cccc(C[C@H](NC(=O)c3ccccc3)C(=O)NCC#N)c2)cn1
InChIKey: VSNZDNFCCVCSSH-FQEVSTJZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 387.44, ALogP 2.07, HBA 5, HBD 2, PSA 99.81, QED 0.61
Compound (SMILES): COc1ccc2sc3c(c2c1)NC[C@@H](CO)NC3=O
InChIKey: DXXJDEVFDVVIGG-ZETCQYMHSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human U937 cells assessed as blockade of LPS-stimulated TNFalpha production
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 278.33, ALogP 1.43, HBA 5, HBD 3, PSA 70.59, QED 0.78
Compound (SMILES): CCCNC[C@@H]1CNc2c(sc3ccc(OC)cc23)C(=O)N1
InChIKey: FHYKOYKLHAIARC-SNVBAGLBSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human U937 cells assessed as blockade of LPS-stimulated TNFalpha production
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 319.43, ALogP 2.43, HBA 5, HBD 3, PSA 62.39, QED 0.74
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)c1nc2ccccc2[nH]1
InChIKey: NJHBOQUHSQOEQQ-RCTKZWLUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig longitudinal muscle myenteric plexus assessed as inhibition of electrically evoked contraction
Measurement: IC50 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 654.77, ALogP 4.8, HBA 6, HBD 5, PSA 157.2, QED 0.14
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2ccnnc2)c1)NC(=O)c1ccccc1
InChIKey: BFLLOUQOWDRWQH-FQEVSTJZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.43, ALogP 2.12, HBA 5, HBD 2, PSA 107.77, QED 0.61
Compound (SMILES): C[C@@H]1CNc2c(sc3ccc(OCC4CC4)cc23)C(=O)N1
InChIKey: UNTOEJWOGZGOAO-SECBINFHSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human U937 cells assessed as blockade of LPS-stimulated TNFalpha production
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 302.4, ALogP 3.23, HBA 4, HBD 2, PSA 50.36, QED 0.91
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SFUKQIBDQAEIQC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to human prostaglandin D2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 364.81, ALogP 2.86, HBA 5, HBD 1, PSA 89.26, QED 0.77
Compound (SMILES): CN1CC[C@]23Cc4[nH]c5ccccc5c4C[C@]2(Cc2ccc(O)cc23)C1
InChIKey: VJMRUIUCBLXHTQ-DHIUTWEWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U50488 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 344.46, ALogP 3.79, HBA 2, HBD 2, PSA 39.26, QED 0.65
Compound (SMILES): COc1cc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cccnc32)ccc1F
InChIKey: KLZALHRLXXRMDK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against human CRTh2 receptor expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 378.38, ALogP 2.36, HBA 6, HBD 1, PSA 98.49, QED 0.73
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)C[C@@]1(C2)Cc1c([nH]c2ccccc12)C3
InChIKey: KSZYKGRYELDMJF-CLJLJLNGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U50488 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 384.52, ALogP 4.57, HBA 2, HBD 2, PSA 39.26, QED 0.68
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(-c3cccnc3)cc2)c2ccc(OCc3ccccn3)cc12
InChIKey: JLCRPHKUMRKGFQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 579.77, ALogP 8.27, HBA 6, HBD 1, PSA 77.24, QED 0.17
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)N3CCS(=O)(=O)CC3)cc2)cc1
InChIKey: WUKAZLUXSULUEP-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 462.64, ALogP 2.8, HBA 5, HBD 0, PSA 74.76, QED 0.66
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)c1cccnc1
InChIKey: GDHXZIQAOUBZCC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 316.4, ALogP 4.03, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C[C@@H](O)CN2CCN(S(C)(=O)=O)CC2)cc2ccccc21
InChIKey: ABRIRNSRFVVIJK-KIHHCIJBSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in a cell line expressing receptor at 10 fold physiological-level assessed as cAMP accumulation
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 559.73, ALogP 1.25, HBA 8, HBD 2, PSA 115.19, QED 0.5
Compound (SMILES): O=C(NCCC(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(OCC(F)(F)F)nc1
InChIKey: WRWGDCFFHDPTMW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 450.41, ALogP 5.25, HBA 3, HBD 1, PSA 51.22, QED 0.48
Compound (SMILES): CN(C)CCC1=C(Cc2ccc(F)cc2)c2ccccc2C1
InChIKey: FRXWLMMHSBOBJK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 in presence of NADPH generating system
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 295.4, ALogP 4.33, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)nc1
InChIKey: MKSKFGDWQWVISO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells by voltage clamp assay
Measurement: IC50 = 71666 nM (pChEMBL 4.139999866485596)
Descriptors: MW 377.49, ALogP 3.51, HBA 4, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)c(O)c1
InChIKey: ALGHKWSXJUQNJJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells by voltage clamp assay
Measurement: IC50 = 56700 nM (pChEMBL 4.25)
Descriptors: MW 392.5, ALogP 3.82, HBA 4, HBD 2, PSA 61.8, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
InChIKey: YJFFCVFRQOXTKL-KYJCGIAXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 497.61, ALogP 3.04, HBA 7, HBD 2, PSA 96.3, QED 0.61
Compound (SMILES): Nc1cc(Cl)c(N)c(Cl)c1
InChIKey: HQCHAOKWWKLXQH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 177.03, ALogP 2.16, HBA 2, HBD 2, PSA 52.04, QED 0.6
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21.Cl
InChIKey: KXEBLAPZMOQCKO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.35, ALogP 1.8, HBA 5, HBD 2, PSA 74.57, QED 0.88
Compound (SMILES): COc1ccccc1C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)c1ccccc1OC
InChIKey: JGWXLFDIBMKOBZ-CNXCYTMISA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 in fluorescence microplate assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 500.64, ALogP 3.41, HBA 6, HBD 4, PSA 117.12, QED 0.33
Compound (SMILES): O=C(CC1CCCCC1)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)CC1CCCCC1
InChIKey: UEAOAICLIHDGOO-XITCCLNHSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 in fluorescence microplate assay
Measurement: IC50 = 3908 nM (pChEMBL 5.409999847412109)
Descriptors: MW 548.77, ALogP 5.1, HBA 4, HBD 4, PSA 98.66, QED 0.28
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1Cl)c1ccc2c(c1)OCCO2
InChIKey: SUPRDXRBKFNKHZ-DSOCELCXSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 in fluorescence microplate assay
Measurement: IC50 = 11773 nM (pChEMBL 4.929999828338623)
Descriptors: MW 619.09, ALogP 4.35, HBA 6, HBD 4, PSA 117.12, QED 0.2
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(OC)c(CNC(=O)OC)c1)C(C)C
InChIKey: BPPJAUKVTMVYPP-QMMLZNLJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of bovine cathepsin D
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.63, ALogP 2.03, HBA 7, HBD 4, PSA 143.22, QED 0.29
Compound (SMILES): C#Cc1ccc(C(=O)N(C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC)C(C)C)cc1OCCCOC
InChIKey: ODNZUSLIDNYDNQ-QDSKXPNFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of bovine cathepsin D
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.66, ALogP 2.56, HBA 6, HBD 3, PSA 114.12, QED 0.24
Compound (SMILES): C[C@@H](NC(=O)c1cc(NC(=O)CCC(O)(CCc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: XQNJAMRLHRQUHB-MLGXSISHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 712.87, ALogP 4.43, HBA 7, HBD 5, PSA 165.14, QED 0.13
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCC(=O)NC(CCCCNC(=O)CCCc2ccc(I)cc2)C(=O)O)s1
InChIKey: MKYCTEHAGZSEMR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 catalytic domain using 4-nitrophenylacetate substrate by colorimetry
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 680.55, ALogP 1.39, HBA 9, HBD 5, PSA 210.54, QED 0.1
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2cccc(C(F)(F)F)c2)cc1)C(=O)O
InChIKey: JZYMMZPAPFPFPX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human PMNL assessed as enzyme product formation preincubated 15 mins by RP-HPLC analysis in presence of exogenous arachidonic acid
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 442.5, ALogP 6.29, HBA 4, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): O=C(O)c1n[nH]c2c1CC(c1cccnc1F)CC2
InChIKey: JQOSYJBFVAFNNY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CKO-K1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 261.26, ALogP 1.91, HBA 3, HBD 2, PSA 78.87, QED 0.81
Compound (SMILES): CCCC/C(=C\c1ccc(OCCCOc2cccc(C)c2C)cc1)C(=O)O
InChIKey: FQMZMXMFHZGFPU-HEHNFIMWSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.5, ALogP 5.81, HBA 3, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): Oc1ccc(C2=NOC(Cc3noc(C(F)(F)F)n3)C2)cc1F
InChIKey: PGMMADDADWXKEP-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of spontaneous secretion/release/recognition of MIF from freshly isolated human PBMC by ELISA
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 331.23, ALogP 2.67, HBA 6, HBD 1, PSA 80.74, QED 0.87
Compound (SMILES): CCCCC(Cc1ccc(OCCCOc2cccc(C)c2C)cc1)C(=O)O
InChIKey: LRVSQBHZOPHQKT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human PMNL assessed as enzyme product formation preincubated 15 mins by RP-HPLC analysis in presence of exogenous arachidonic acid
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 384.52, ALogP 5.58, HBA 3, HBD 1, PSA 55.76, QED 0.49
Compound (SMILES): COc1ccc(C2=NOC(c3noc(CCC(=O)O)n3)C2)cc1F
InChIKey: JSNHKQSIZKMVAU-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of spontaneous secretion/release/recognition of MIF from freshly isolated human PBMC by ELISA
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 335.29, ALogP 2.1, HBA 7, HBD 1, PSA 107.04, QED 0.86
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cncc(-c5cccs5)c4)c3)cc2C(F)(F)F)CC1
InChIKey: HYWXBDQAYLPMIX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel fused KDR expressed in mouse BA/F3 cells
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 607.7, ALogP 6.78, HBA 6, HBD 2, PSA 77.57, QED 0.23
Compound (SMILES): CC1CCN(CC[C@@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1
InChIKey: HWKROQUZSKPIKQ-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.5, ALogP 2.67, HBA 4, HBD 1, PSA 60.85, QED 0.88
Compound (SMILES): CN(C)Cc1ccc2c(c1)NC(=O)C1CCCN21
InChIKey: GACYULOPBWQXQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 245.33, ALogP 1.67, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CCOc1ccccc1CNC(=N)NC(=O)NC
InChIKey: JGPJICCOXDEWEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human cloned 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 250.3, ALogP 1.04, HBA 3, HBD 4, PSA 86.24, QED 0.48
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCCNC(=N)N2CCC(c3ccccc3)CC2)c1
InChIKey: SWMHXGLMXDFNTA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human cloned 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 414.58, ALogP 3.07, HBA 3, HBD 3, PSA 85.29, QED 0.37