lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(C2(CNC(=O)Nc3c(C(C)C)cc(N)cc3C(C)C)CCN(c3ccccc3OCC(F)(F)F)CC2)c1.Cl.Cl
InChIKey: PHVSUNVVMCVENR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of ACAT in rat macrophages assessed as incorporation of extracellular [3H]-oleic acid-BSA complex into the intracellular cholesteryl ester after 24 hrs
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 612.74, ALogP 7.83, HBA 5, HBD 3, PSA 88.85, QED 0.2
Compound (SMILES): COCCN(C(=O)Cc1ccc(Cl)cc1)C1c2cc(OC)c(OC)cc2CCC1N(C)C
InChIKey: RMMUDGAIHYRSFJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]U69593 from human cloned kappa opioid receptor
Measurement: IC50 = 922 nM (pChEMBL 6.039999961853027)
Descriptors: MW 461, ALogP 3.99, HBA 5, HBD 0, PSA 51.24, QED 0.57
Compound (SMILES): COCCN(C(=O)Cc1ccccc1Br)C1c2cc(OC)c(OC)cc2CCC1N(C)C
InChIKey: WWMHDPBRIAEOOK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]U69593 from human cloned kappa opioid receptor
Measurement: IC50 = 1005 nM (pChEMBL 6)
Descriptors: MW 505.45, ALogP 4.1, HBA 5, HBD 0, PSA 51.24, QED 0.51
Compound (SMILES): C[C@@]12CCCCC[C@@H](Cc3ccc(O)cc31)[C@@H]2N
InChIKey: VTMVHDZWSFQSQP-VBNZEHGJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of Med. Chem. 2012, p 3878), which is incorporated herein in its entirety. Briefly, membrane protein from CHO (Chinese Hamster Ovarian) cells that stably expressed the cloned human opioid receptor were incubated with 12 different concentrations of the compound set forth herein in the presence of 0.25 nM [3H]DAMGO (see Tiberi et al., Can. J. Physiol. Pharmacol. 1988, Vol. 66, p 1368, which is incorporated by reference herein in its entirety) in a final volume of 1 mL of 50 mM Tris-HCl, pH 7.5 at 25° C. Incubation times of 60 min were used for [3H]DAMGO (see Gulati et al., Life Sci. 1990, Vol. 47, p 159, which is incorporated by reference herein in its entirety). Nonspecific binding was measured by inclusion of 10 M naloxone. The binding was terminated by filtering the samples through Schleicher & Schuell No. 32 glass fiber filters using a Brandel 48-well cell harvester. The filters were subsequently washed three times with 3 mL of cold 50 mM Tris-HCl, pH 7.5, and were counted in 2 mL Ecoscint A scintillation fluid. IC50 values were calculated by least squares fit to a logarithm-probit analysis. Ki values of unlabelled compounds were calculated from the equation Ki=(IC50)/1+S where S=(concentration of radioligand)/(Kd of radioligand) (Cheng and Prusoff, 1973).
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 245.37, ALogP 3.11, HBA 2, HBD 2, PSA 46.25, QED 0.74
Compound (SMILES): Oc1ccc(/C=N/C2CCCCC2)c(O)c1
InChIKey: UGMBMYJAUTUEJB-NTEUORMPSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 219.28, ALogP 2.85, HBA 3, HBD 2, PSA 52.82, QED 0.75
Compound (SMILES): COc1ccc(F)cc1[C@@H]1CC[C@H](CCN)O1
InChIKey: WFCMRRKVDOAHNR-MFKMUULPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in HEK cells
Measurement: Ki = 4772 nM (pChEMBL 5.320000171661377)
Descriptors: MW 239.29, ALogP 2.4, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): COc1ccc(F)cc1C[C@H]1CC[C@H](CN)O1
InChIKey: UNRUJFXXAULDMY-VXGBXAGGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in HEK cells
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 239.29, ALogP 1.88, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): COc1ccc(F)cc1C[C@@H]1CC[C@H](CN)O1
InChIKey: UNRUJFXXAULDMY-NWDGAFQWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in HEK cells
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 239.29, ALogP 1.88, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): COc1ccc(F)cc1C[C@H]1CC[C@H](CCN)O1
InChIKey: PJDWTDSVCNJUGD-CHWSQXEVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in HEK cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 253.32, ALogP 2.27, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): COc1ccc(F)cc1C[C@@H]1CC[C@H](CCN)O1
InChIKey: PJDWTDSVCNJUGD-OLZOCXBDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in HEK cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 253.32, ALogP 2.27, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): COc1ccc(F)cc1CC[C@H]1CC[C@H](CN)O1
InChIKey: CLSUYIGLXGEXLU-QWHCGFSZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in HEK cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 253.32, ALogP 2.27, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): COc1ccc(F)cc1CC[C@@H]1CC[C@H](CN)O1
InChIKey: CLSUYIGLXGEXLU-CHWSQXEVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in HEK cells
Measurement: Ki = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 253.32, ALogP 2.27, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): COc1ccc(F)cc1CC[C@H]1CC[C@H](CCN)O1
InChIKey: FOEJRTWJHDIANT-UONOGXRCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in HEK cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 267.34, ALogP 2.66, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(C2=CN3N=CNC3C=C2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: IMGVBNUGILZVLF-GFDAQUBOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.5, ALogP 0.84, HBA 6, HBD 2, PSA 94.27, QED 0.73
Compound (SMILES): C[C@@H](NC(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCC2CCN(Cc3ccccc3)CC2)c1)c1ccccc1
InChIKey: LXULCPVDXVJLBH-XGZFDELHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 632.85, ALogP 5.77, HBA 5, HBD 4, PSA 93.7, QED 0.12
Compound (SMILES): C[C@@H](NC(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCC2CCN(Cc3ccccc3)CC2)c1)c1ccc(F)cc1
InChIKey: KYUJVELECIVHKH-NOWQQFBNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 650.84, ALogP 5.91, HBA 5, HBD 4, PSA 93.7, QED 0.12
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCC2CCN(Cc3ccccc3)CC2)c1
InChIKey: HOBGGJRCUJAVDE-MPQUPPDSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 612.86, ALogP 5.54, HBA 5, HBD 3, PSA 84.91, QED 0.17
Compound (SMILES): COc1ccc(F)cc1CC[C@@H]1CC[C@H](CCN)O1
InChIKey: FOEJRTWJHDIANT-ZIAGYGMSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in HEK cells
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 267.34, ALogP 2.66, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1ccc(F)cc1CCC[C@H]1CC[C@H](CN)O1
InChIKey: BWBCTVUBHWYIEP-UONOGXRCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in HEK cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 267.34, ALogP 2.66, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1ccc(F)cc1CCC[C@@H]1CC[C@H](CN)O1
InChIKey: BWBCTVUBHWYIEP-ZIAGYGMSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in HEK cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 267.34, ALogP 2.66, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1ccc(F)cc1CCCC[C@H]1CC[C@H](CN)O1
InChIKey: XPMTXFPUXPYNCB-LSDHHAIUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in HEK cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 281.37, ALogP 3.05, HBA 3, HBD 1, PSA 44.48, QED 0.78
Compound (SMILES): COc1ccc(F)cc1CCCCC1CCC(CCN)O1
InChIKey: KJRMGZKFHBXRRA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in HEK cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 295.4, ALogP 3.44, HBA 3, HBD 1, PSA 44.48, QED 0.75
Compound (SMILES): O=C(CNC12CC3CC(CC(C3)C1)C2)N1CCC[C@H]1B(O)O
InChIKey: PDSFQJYJMMJUTN-IXUJDMMCSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 306.21
Compound (SMILES): CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)ccc2F)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: YZSWLVDOPWQKMN-QXMJGDHLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 517.57, ALogP 3.02, HBA 5, HBD 3, PSA 121.96, QED 0.42
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C/CCC[C@@H](C)CCCC(C)(C)O)C[C@H]1O
InChIKey: LUSMPDMKQNFYAA-VTGVEZJUSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Activity at VDR in rat ROS 17/2.8 cells assessed as transcriptional activation of 24-hydroxylase gene promoter after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 336.52, ALogP 4.29, HBA 3, HBD 3, PSA 60.69, QED 0.43
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C/C/C(C)=C/[C@@H](C)CCCC(C)(C)O)C[C@H]1O
InChIKey: GCBOTYIYQPSXPF-NIMNIQMXSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Activity at VDR in rat ROS 17/2.8 cells assessed as transcriptional activation of 24-hydroxylase gene promoter after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 348.53, ALogP 4.45, HBA 3, HBD 3, PSA 60.69, QED 0.57
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C\C/C(C)=C/[C@@H](C)CCCC(C)(C)O)C[C@H]1O
InChIKey: GCBOTYIYQPSXPF-FDXUBCHLSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Activity at VDR in rat ROS 17/2.8 cells assessed as transcriptional activation of 24-hydroxylase gene promoter after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 348.53, ALogP 4.45, HBA 3, HBD 3, PSA 60.69, QED 0.57
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C/C[C@H](C)C[C@@H](C)CCCC(C)(C)O)C[C@H]1O
InChIKey: KRWOPGUNSVTHDU-ILKUKMHBSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Activity at VDR in rat ROS 17/2.8 cells assessed as transcriptional activation of 24-hydroxylase gene promoter after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 350.54, ALogP 4.53, HBA 3, HBD 3, PSA 60.69, QED 0.54
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(OCCCN2CCOCC2)c1
InChIKey: HVUZUUHHWJUMRL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 423.44, ALogP 4.45, HBA 4, HBD 2, PSA 62.83, QED 0.65
Compound (SMILES): CC(N)/C(F)=C1\CCC[C@@H]1C#N.Cl
InChIKey: RUGYACFOPHXNQP-OSWZLHSHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 168.22, ALogP 1.88, HBA 2, HBD 1, PSA 49.81, QED 0.65
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)C1CC1
InChIKey: WSMWGDVMRLIBMG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 370.42, ALogP 3.29, HBA 6, HBD 1, PSA 85.59, QED 0.58
Compound (SMILES): O=c1c2ccccc2n(CC(O)CN2CCCCC2)c2ccccc12
InChIKey: MWGWSCYABKNBMU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.44, ALogP 3, HBA 4, HBD 1, PSA 45.47, QED 0.75
Compound (SMILES): CC(N)Cc1ccc2cc(OCc3ccccc3)ccc2c1
InChIKey: KDDLNYYBHKHYRE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat brain mitochondria
Measurement: Ki = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 291.39, ALogP 4.31, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): COc1ccc2cc(CC(C)NCc3ccccc3)ccc2c1
InChIKey: KYXRSMFSOLANEF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat brain mitochondria
Measurement: Ki = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 305.42, ALogP 4.57, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): CCCCOc1ccc2cc(CC(C)NCc3ccccc3)ccc2c1
InChIKey: YIPJGAAYIMEAQI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat brain mitochondria
Measurement: Ki = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 347.5, ALogP 5.74, HBA 2, HBD 1, PSA 21.26, QED 0.5
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C/C[C@@H](C)C[C@@H](C)CCCC(C)(C)O)C[C@H]1O
InChIKey: KRWOPGUNSVTHDU-ZMBBNFHZSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Activity at VDR in rat ROS 17/2.8 cells assessed as transcriptional activation of 24-hydroxylase gene promoter after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 350.54, ALogP 4.53, HBA 3, HBD 3, PSA 60.69, QED 0.54
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@H](Br)C4=O
InChIKey: OENGJHUJOCOEKU-ZWFNYGPUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) by DAS-ELISA
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 425.41, ALogP 5.3, HBA 3, HBD 0, PSA 43.37, QED 0.45
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2COCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: HKLGBIAIHDSNGD-OKYOBFRVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from integrin alphaVbeta3 receptor in human placenta by microplate scintillation counter
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 588.62, ALogP -3.22, HBA 8, HBD 8, PSA 245.14, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H]2COCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: HKLGBIAIHDSNGD-INDMIFKZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from integrin alphaVbeta3 receptor in human placenta by microplate scintillation counter
Measurement: IC50 = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 588.62, ALogP -3.22, HBA 8, HBD 8, PSA 245.14, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)N[C@@H]2CCC[C@@H]3CC[C@@H](C1=O)N3C2=O
InChIKey: MYSBVCKSODARFZ-SEBNEYGDSA-N
Target: Integrin alpha-V/alpha-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Displacement of [125I]echistatin from integrin alphaVbeta5 receptor in human placenta by microplate scintillation counter
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 479.54, ALogP -2.22, HBA 7, HBD 7, PSA 206.81, QED 0.12
Compound (SMILES): COc1ccc(CCC2CCC(CCN)O2)c2ccccc12
InChIKey: ZUIXQIJYPVGBQL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in HEK cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 299.41, ALogP 3.68, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): COc1ccc2ccccc2c1CCC1CCC(CCN)O1
InChIKey: DSDLGRNFGNGRFT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in HEK cells
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 299.41, ALogP 3.68, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): Oc1cc(O)c(Oc2cc(O)cc(O)c2Oc2cc(O)cc(O)c2-c2c(O)cc(O)cc2O)c(O)c1
InChIKey: DUSGAYNDQIKXHD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of C-terminal His6-tagged recombinant SARS coronavirus 3C-like protease trans-cleavage activity expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME as substrate after 60 mins by FRET assay
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 498.4, ALogP 3.99, HBA 12, HBD 10, PSA 220.76, QED 0.19
Compound (SMILES): Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc4oc5c(Oc6cc(O)cc(O)c6)c(O)cc(O)c5c4c2O3)c1
InChIKey: SLWPBUMYPRVYIJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 602.46, ALogP 6.42, HBA 14, HBD 9, PSA 232.13, QED 0.11
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)C1CCC1
InChIKey: ZTUKRFQGSSQYMK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 384.44, ALogP 3.68, HBA 6, HBD 1, PSA 85.59, QED 0.57
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)C1CCCC1
InChIKey: MEFIGJKDYXXCBE-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 CHO cells by liquid scintillation counting
Measurement: Ki = 4686 nM (pChEMBL 5.329999923706055)
Descriptors: MW 398.47, ALogP 4.07, HBA 6, HBD 1, PSA 85.59, QED 0.55
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1cccs1
InChIKey: SNIUMEAFFOTCJB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 412.48, ALogP 4.25, HBA 7, HBD 1, PSA 85.59, QED 0.47
Compound (SMILES): CCCOc1ccc(CC(C)N)cc1
InChIKey: NVNUOGJMXPVHLF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat brain mitochondria
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 193.29, ALogP 2.37, HBA 2, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): CCCCOc1ccc(CC(C)N)cc1
InChIKey: XYGSKZYABPNAKO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat brain mitochondria
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 207.32, ALogP 2.76, HBA 2, HBD 1, PSA 35.25, QED 0.73
Compound (SMILES): CC(N)Cc1ccc(OCc2ccccc2)cc1
InChIKey: ZDZASCUBDMUTSR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat brain mitochondria
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 241.33, ALogP 3.16, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): CSc1ccc(CC(C)NCc2ccccc2)cc1
InChIKey: QEQAMHYLSSHHKL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat brain mitochondria
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 271.43, ALogP 4.13, HBA 2, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): CSc1ccc(CC(C)NCc2ccc(O)cc2)cc1
InChIKey: YKEZWIDKIJLAIA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat brain mitochondria
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 287.43, ALogP 3.83, HBA 3, HBD 2, PSA 32.26, QED 0.79
Compound (SMILES): CC(C[C@H](NC(=O)C1CCC1)c1ccccc1)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1
InChIKey: YUQVDSNVEXLLAE-UQTORGHUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 472.63, ALogP 4.92, HBA 4, HBD 2, PSA 70.13, QED 0.49
Compound (SMILES): CC(C[C@H](NC(=O)C1CCC1)c1ccccc1)N1CCC(c2[nH]ncc2-c2ccncc2)CC1
InChIKey: XFUXIQVTGGYUOZ-GHZUAHJPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 457.62, ALogP 5.09, HBA 4, HBD 2, PSA 73.91, QED 0.49
Compound (SMILES): Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc(Oc4c(O)cc(O)cc4O)cc2O3)c1
InChIKey: JLEVVQRBEATTCM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Competitive inhibition of C-terminal His6-tagged recombinant SARS coronavirus 3C-like protease trans-cleavage activity expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME as substrate after 60 mins by Dixon plot analysis
Measurement: Ki = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 496.38, ALogP 4.81, HBA 12, HBD 8, PSA 198.76, QED 0.17
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2c(NCCCCCCNc3c4ccc(NC(=O)CCN5CCCC5)cc4nc4cc(NC(=O)CCN5CCCC5)ccc34)c3ccc(NC(=O)CCN4CCCC4)cc3nc2c1
InChIKey: TWCBOAVRBRADEX-UHFFFAOYSA-N
Target: Protection of telomeres protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUX5
Assay: Inhibition of human 35S-labeled Pot1 binding to human telomeric DNA
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 1031.36
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2c(NCOCCOCNc3c4ccc(NC(=O)CCN5CCCC5)cc4nc4cc(NC(=O)CCN5CCCC5)ccc34)c3ccc(NC(=O)CCN4CCCC4)cc3nc2c1
InChIKey: YMKPJOGAJGNBEX-UHFFFAOYSA-N
Target: Protection of telomeres protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUX5
Assay: Inhibition of human 35S-labeled Pot1 binding to human telomeric DNA
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 1035.31
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2c(NCNCCNCNc3c4ccc(NC(=O)CCN5CCCC5)cc4nc4cc(NC(=O)CCN5CCCC5)ccc34)c3ccc(NC(=O)CCN4CCCC4)cc3nc2c1
InChIKey: ZQBMWVBIYHZZDU-UHFFFAOYSA-N
Target: Protection of telomeres protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUX5
Assay: Inhibition of human 35S-labeled Pot1 binding to human telomeric DNA
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 1033.34
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1ccco1
InChIKey: VXGZBOSUACBNQN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 396.41, ALogP 3.78, HBA 7, HBD 1, PSA 98.73, QED 0.49
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1ccoc1
InChIKey: OAYBQPUDGNXPCF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 396.41, ALogP 3.78, HBA 7, HBD 1, PSA 98.73, QED 0.49
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1ccccc1F
InChIKey: HONMVHGQHMXSMV-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 CHO cells by liquid scintillation counting
Measurement: Ki = 5303 nM (pChEMBL 5.28000020980835)
Descriptors: MW 424.44, ALogP 4.33, HBA 6, HBD 1, PSA 85.59, QED 0.45
Compound (SMILES): CC(C)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O
InChIKey: ZSTCZWJCLIRCOJ-DGCLKSJQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP1217 from human recombinant adrenergic beta2 receptor transfected in insect Sf9 cells by scintillation counting
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 261.32, ALogP 1.13, HBA 4, HBD 3, PSA 70.05, QED 0.76
Compound (SMILES): CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1
InChIKey: YJQZYXCXBBCEAQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP1217 from human recombinant adrenergic beta2 receptor transfected in insect Sf9 cells by scintillation counting
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 301.39, ALogP 2.74, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): CC(C[C@H](NC(=O)C1CCC1)c1ccccc1)N1CCC(c2nnc(CN(C)C)o2)CC1
InChIKey: DIAMDXFHMNROML-YSYXNDDBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 439.6, ALogP 3.75, HBA 6, HBD 1, PSA 74.5, QED 0.64
Compound (SMILES): Cc1nnc(C2CCN(C(C)C[C@H](NC(=O)C3CCC3)c3ccccc3)CC2)o1
InChIKey: QLGQRXYOSUSUDN-MRNPHLECSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: IC50 < 5280 nM (pChEMBL 5.2769999504089355)
Descriptors: MW 396.54, ALogP 3.99, HBA 5, HBD 1, PSA 71.26, QED 0.77
Compound (SMILES): CC(C)c1noc(C2CCN(C(C)C[C@H](NC(=O)C3CCC3)c3ccccc3)CC2)n1
InChIKey: YXWWRPHSVBRJJH-YSYXNDDBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 424.59, ALogP 4.81, HBA 5, HBD 1, PSA 71.26, QED 0.66
Compound (SMILES): O=C(O)/C=C/c1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12
InChIKey: HVUVBNCTBKJHHZ-ZZXKWVIFSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.25, ALogP 2.11, HBA 6, HBD 4, PSA 128.2, QED 0.32
Compound (SMILES): O=C(O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
InChIKey: DJKGDNKYTKCJKD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.84, ALogP 3.23, HBA 2, HBD 2, PSA 74.6, QED 0.71
Compound (SMILES): O=C(O)c1c(Br)c(Br)c(Br)c(Br)c1C1c2ccc(O)cc2Oc2cc(O)ccc21
InChIKey: ABKDQIYZBHXIDA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 649.91, ALogP 7.13, HBA 4, HBD 3, PSA 86.99, QED 0.16
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1cccc(F)c1
InChIKey: HFVIWSMKVPKJCR-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 CHO cells by liquid scintillation counting
Measurement: Ki = 5812 nM (pChEMBL 5.239999771118164)
Descriptors: MW 424.44, ALogP 4.33, HBA 6, HBD 1, PSA 85.59, QED 0.45
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1ccccc1Cl
InChIKey: XCBXUFNLDPYNPT-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 CHO cells by liquid scintillation counting
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 440.89, ALogP 4.84, HBA 6, HBD 1, PSA 85.59, QED 0.42
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1cccc(Cl)c1
InChIKey: DWSSDDOBIRRPOT-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 CHO cells by liquid scintillation counting
Measurement: Ki = 5338 nM (pChEMBL 5.269999980926514)
Descriptors: MW 440.89, ALogP 4.84, HBA 6, HBD 1, PSA 85.59, QED 0.42
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: NWKHVWULKLSQCP-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 CHO cells by liquid scintillation counting
Measurement: Ki = 3547 nM (pChEMBL 5.449999809265137)
Descriptors: MW 440.89, ALogP 4.84, HBA 6, HBD 1, PSA 85.59, QED 0.42
Compound (SMILES): Cc1nc(-c2ccccn2)nc(N2CCN(CCO)CC2)c1Cl
InChIKey: NLGYGVCRRXIJRR-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human recombinant full-length cytosolic METAP1 expressed in Escherichia coli BL21(DE3) using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 333.82, ALogP 1.61, HBA 6, HBD 1, PSA 65.38, QED 0.92
Compound (SMILES): Cc1cc(NCCc2ccccc2)nc(-c2ccccn2)n1
InChIKey: YGGMFDADXKMNSI-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human recombinant full-length cytosolic METAP1 expressed in Escherichia coli BL21(DE3) using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.37, ALogP 3.5, HBA 4, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)c2nscc2NCc2ccncc2)c(F)c1
InChIKey: UZURVUGOBZNVIY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.4, ALogP 3.85, HBA 5, HBD 2, PSA 66.91, QED 0.74
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1nscc1NCc1ccncc1
InChIKey: KMQBYEYISLSNDK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 368.42, ALogP 2.81, HBA 7, HBD 2, PSA 85.37, QED 0.7
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1nscc1NCc1ccc(F)c(F)c1
InChIKey: UBHMADNCGMKZSP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.37, ALogP 5.3, HBA 4, HBD 2, PSA 54.02, QED 0.56
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1nscc1NCCc1ccc2c(c1)OCO2
InChIKey: AXLWRBCJXLSOFY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.43, ALogP 4.8, HBA 6, HBD 2, PSA 72.48, QED 0.58
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1nscc1NCCc1ccc2c(c1)OCO2
InChIKey: XVWCYFYPAYBUQE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.33, ALogP 4.54, HBA 6, HBD 2, PSA 72.48, QED 0.58
Compound (SMILES): Cc1cc(CC2CC2)cc(C)c1NC(=O)Nc1cc(F)ccc1C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C
InChIKey: KPFQBHKMIRVBFO-OSPHWJPCSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase a in HepG2 cells assessed as inhibition of forskolin-stimulated glycogenolysis
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 513.61, ALogP 5.43, HBA 4, HBD 4, PSA 116.76, QED 0.36
Compound (SMILES): CCCc1cc(C)c(NC(=O)Nc2cc(-c3ccc(F)c(F)c3)ccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIKey: QVYCWEMVWQKRJH-OLILMLBXSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase a in HepG2 cells assessed as inhibition of forskolin-stimulated glycogenolysis
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 595.69, ALogP 7.23, HBA 4, HBD 4, PSA 116.76, QED 0.2
Compound (SMILES): CCCc1cc(C)c(NC(=O)Nc2cc(-c3ccc(OC)cc3)ccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIKey: PFGYDXPDGSRGMN-RCRUUEGKSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase a in HepG2 cells assessed as inhibition of forskolin-stimulated glycogenolysis
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 589.73, ALogP 6.96, HBA 5, HBD 4, PSA 125.99, QED 0.19
Compound (SMILES): CCCc1cc(C)c(NC(=O)Nc2cc(-c3cccc(F)c3)ccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIKey: HUGDXVNYJFTTHO-PBBNMVCDSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase a in HepG2 cells assessed as inhibition of forskolin-stimulated glycogenolysis
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 577.7, ALogP 7.09, HBA 4, HBD 4, PSA 116.76, QED 0.21
Compound (SMILES): Cc1cc(CC2CC2)cc(C)c1NC(=O)Nc1cc(-c2cccc(F)c2)ccc1C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C
InChIKey: BJQXMDVHQGMWFX-DFXYEROKSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human glycogen phosphorylase a in HepG2 cells assessed as inhibition of forskolin-stimulated glycogenolysis
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 589.71, ALogP 7.09, HBA 4, HBD 4, PSA 116.76, QED 0.2
Compound (SMILES): CC(C)NCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: XPASHGDCAWWZDI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human DOP expressed in CHO cells
Measurement: Ki = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 551.56, ALogP 6.22, HBA 4, HBD 1, PSA 38.82, QED 0.36
Compound (SMILES): O=C1N(CCNC2CCCC2)CN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2
InChIKey: SBLIYIIALWZVLS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human DOP expressed in CHO cells
Measurement: Ki = 1525 nM (pChEMBL 5.820000171661377)
Descriptors: MW 577.6, ALogP 6.76, HBA 4, HBD 1, PSA 38.82, QED 0.32
Compound (SMILES): O=C1N(CCNC2CCCCC2)CN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2
InChIKey: PZRQTLDSILZECV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human DOP expressed in CHO cells
Measurement: Ki = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 591.63, ALogP 7.15, HBA 4, HBD 1, PSA 38.82, QED 0.3
Compound (SMILES): CN(C)CCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: KTAGYIIOIMNXTN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human DOP expressed in CHO cells
Measurement: Ki = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 537.54, ALogP 5.79, HBA 4, HBD 0, PSA 30.03, QED 0.38
Compound (SMILES): c1cnc(N2CCN(Cc3c[nH]c4ncccc34)CC2)nc1
InChIKey: AWKDBQYMZZKKJX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 294.36, ALogP 1.68, HBA 5, HBD 1, PSA 60.94, QED 0.8
Compound (SMILES): O=C(CN1CCC(Cc2ccccc2)CC1)c1c[nH]c2ccc(O)cc12
InChIKey: APPYUCGQEHIXTF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from NMDA NR2B receptor in Wistar rat cerebral cortex membrane
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 348.45, ALogP 4.01, HBA 3, HBD 2, PSA 56.33, QED 0.69
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)c1c[nH]c2ccccc12
InChIKey: GFPMJRSSACBKGL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.44, ALogP 3.17, HBA 3, HBD 1, PSA 39.34, QED 0.73
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)C(=O)Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: FBGLPECKCFZJFU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO cells
Measurement: Ki = 559 nM (pChEMBL 6.25)
Descriptors: MW 522.73, ALogP 6.56, HBA 3, HBD 0, PSA 32.78, QED 0.28
Compound (SMILES): O=C(C(=O)N1CCC(Cc2ccccc2)CC1)c1c[nH]c2ccc(O)cc12
InChIKey: LIBJAJAOUAVCKG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma 1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 362.43, ALogP 3.54, HBA 3, HBD 2, PSA 73.4, QED 0.55
Compound (SMILES): CC1CCN(c2ncnc3[nH]cnc23)CC1
InChIKey: OUNRAWGIKYOXGG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 217.28, ALogP 1.59, HBA 4, HBD 1, PSA 57.7, QED 0.79
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)c1cccc2oc(N3CCNCC3)nc12
InChIKey: ZTTWYNIORHZZGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells assessed as blockage of 5-HT-stimulated cAMP formation after 10 mins by radioimmunoassay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 411.4, ALogP 3.09, HBA 6, HBD 1, PSA 75.44, QED 0.71
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)c1cccc2nc(N3CCNCC3)oc12
InChIKey: GRVAKKWCWJOKSU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells assessed as blockage of 5-HT-stimulated cAMP formation after 10 mins by radioimmunoassay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 393.47, ALogP 3.22, HBA 6, HBD 1, PSA 75.44, QED 0.58
Compound (SMILES): CN1CCN(c2nc3c(S(=O)(=O)c4cccc5ccccc45)cccc3o2)CC1
InChIKey: VRQZVFGHYLFLHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells assessed as blockage of 5-HT-stimulated cAMP formation after 10 mins by radioimmunoassay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 407.5, ALogP 3.57, HBA 6, HBD 0, PSA 66.65, QED 0.52
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1nscc1NCc1ccnc2ccccc12
InChIKey: HWVAQWDOCDRGQG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 439.34, ALogP 5.32, HBA 5, HBD 2, PSA 66.91, QED 0.44
Compound (SMILES): O=C1N(CCNC2CC2)CN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2
InChIKey: PHEIVMXYEVVNHK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]diprenorphine from human DOP expressed in CHO cells
Measurement: Ki = 1136 nM (pChEMBL 5.949999809265137)
Descriptors: MW 549.55, ALogP 5.98, HBA 4, HBD 1, PSA 38.82, QED 0.38
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCc1c[nH]c2ccccc12
InChIKey: NXGXYFWRVCUKFN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 380.92, ALogP 4.88, HBA 2, HBD 2, PSA 39.26, QED 0.68
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)C1
InChIKey: PVPFHWKNLSESPB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]DOI from human dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 816.5 nM (pChEMBL 6.090000152587891)
Descriptors: MW 326.83, ALogP 3.91, HBA 2, HBD 2, PSA 39.26, QED 0.77
Compound (SMILES): Clc1ccc(N2CCCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: OLRDLGNPSAUGKS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 340.86, ALogP 3.93, HBA 3, HBD 1, PSA 35.16, QED 0.78
Compound (SMILES): COc1cccc(S(=O)(=O)c2cccc3oc(N4CCNCC4)nc23)c1
InChIKey: JEGFNIPTHRCNHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells assessed as blockage of 5-HT-stimulated cAMP formation after 10 mins by radioimmunoassay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 373.43, ALogP 2.08, HBA 7, HBD 1, PSA 84.67, QED 0.75
Compound (SMILES): O=S(=O)(c1cc(Cl)ccc1Cl)c1cccc2oc(N3CCNCC3)nc12
InChIKey: LVODYRRCDSJHFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells assessed as blockage of 5-HT-stimulated cAMP formation after 10 mins by radioimmunoassay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 412.3, ALogP 3.38, HBA 6, HBD 1, PSA 75.44, QED 0.71
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)c1cccc2oc(N3CCNCC3)nc12
InChIKey: UADPBBCFLSQPJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells assessed as blockage of 5-HT-stimulated cAMP formation after 10 mins by radioimmunoassay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 393.47, ALogP 3.22, HBA 6, HBD 1, PSA 75.44, QED 0.58
Compound (SMILES): CCN1CCN(c2nc3c(S(=O)(=O)c4cccc5ccccc45)cccc3o2)CC1
InChIKey: QLSHLXSLTKMHKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells assessed as blockage of 5-HT-stimulated cAMP formation after 10 mins by radioimmunoassay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 421.52, ALogP 3.96, HBA 6, HBD 0, PSA 66.65, QED 0.5