lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(O)oc2ccccc2c1=O
InChIKey: LZCGISAYXAOEMD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 176.17, ALogP 1.81, HBA 3, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): COc1ccc(CCN2C(=O)CSC2c2ccc(C)c(C)c2)cc1
InChIKey: MDECYZLQYSAOEI-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: The inhibitory concentration for 50% was measured on cation flux
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 341.48, ALogP 4.13, HBA 3, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccccc2Cl)cc1
InChIKey: YJWCINRCZMXFBH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.81, ALogP 4.62, HBA 4, HBD 0, PSA 51.96, QED 0.64
Compound (SMILES): CCCCCNC(=O)Nc1c(CC)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIKey: WVAWJCRYMRRAIF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 448.61, ALogP 6.2, HBA 4, HBD 2, PSA 68.18, QED 0.32
Compound (SMILES): CCCCCNC(=O)Nc1c(F)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIKey: ZPNGQLCFZQUSLZ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 438.55, ALogP 5.78, HBA 4, HBD 2, PSA 68.18, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: VUAHLIXSRRYNJX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human recombinant Matrix metalloprotease-2.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 441.51, ALogP 3.68, HBA 6, HBD 2, PSA 101.93, QED 0.39
Compound (SMILES): CCCOc1ccccc1-c1nc2c(c(C)nn2CC(F)(F)F)c(=O)[nH]1
InChIKey: NFKJJNMSJBDQPY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 366.34, ALogP 3.45, HBA 5, HBD 1, PSA 72.8, QED 0.75
Compound (SMILES): CCCCn1nc(C)c2c(=O)[nH]c(-c3ccccc3OCCC)nc21
InChIKey: FVTSLDAXXBMRGN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 340.43, ALogP 3.68, HBA 5, HBD 1, PSA 72.8, QED 0.71
Compound (SMILES): CCCCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)c4cccc(OC)c4)ccc3CC[C@H]2O)cc1
InChIKey: MSRRYBQJYUJDTE-KAYWLYCHSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: The inhibitory concentration for 50% was measured on cation flux
Measurement: IC50 ~ 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 508.64, ALogP 4.62, HBA 5, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)c4cccc(OC)c4)ccc3C[C@H]2O)cc1
InChIKey: KCRNOVULDSNKBZ-DNQXCXABSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 channel mediated delayed rectifier potassium current by patch-clamp technique
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 466.56, ALogP 3.45, HBA 5, HBD 3, PSA 104.73, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccc(F)c2)cc1
InChIKey: HMJIFVUIWWNNCU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 = 67700 nM (pChEMBL 4.170000076293945)
Descriptors: MW 385.34, ALogP 3.34, HBA 4, HBD 1, PSA 77.98, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccc(Cl)c2)cc1
InChIKey: KQWMBKXAUUWQNW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 401.8, ALogP 3.86, HBA 4, HBD 1, PSA 77.98, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccc([N+](=O)[O-])c2)cc1
InChIKey: NIMMNBHTAIIQRY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.36, ALogP 3.87, HBA 6, HBD 0, PSA 95.1, QED 0.48
Compound (SMILES): CCCOc1ccccc1-c1nc(O)c2cncnc2n1
InChIKey: JSQKADIKWSKCGA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 282.3, ALogP 2.58, HBA 6, HBD 1, PSA 81.02, QED 0.79
Compound (SMILES): COc1c(C)cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1C
InChIKey: PDCZAMUFMIGSAE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 424.44, ALogP 4.59, HBA 5, HBD 0, PSA 61.19, QED 0.61
Compound (SMILES): CCCOc1ccccc1-c1nc2c(c(C)nn2C(C)(C)C)c(=O)[nH]1
InChIKey: HYXXYZRLXXTYTI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 340.43, ALogP 3.64, HBA 5, HBD 1, PSA 72.8, QED 0.79
Compound (SMILES): CCN1c2ncccc2-c2nccn2-c2ccc(N(C)C)nc21
InChIKey: OTGLUIZIHPJEJZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 IIIB reverse transcriptase catalyzed incorporation of tritiated thymidine triphosphate onto a biotinylated rN.dN template primer
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 306.37, ALogP 2.87, HBA 6, HBD 0, PSA 50.08, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccccc2)cc1
InChIKey: FQZPECQXBKABHG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 367.35, ALogP 3.21, HBA 4, HBD 1, PSA 77.98, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccc(F)cc2)cc1
InChIKey: HPEAMDIOUYALCD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 385.34, ALogP 3.34, HBA 4, HBD 1, PSA 77.98, QED 0.7
Compound (SMILES): O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1CCc1ccccn1
InChIKey: RCSNCWRAIKOGEW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.33, ALogP 2.98, HBA 5, HBD 0, PSA 93.41, QED 0.41
Compound (SMILES): COc1c(Br)cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1Br
InChIKey: DBZCJRCZIJMVPC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 554.18, ALogP 5.5, HBA 5, HBD 0, PSA 61.19, QED 0.43
Compound (SMILES): Cc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIKey: PHBYRHUAGNXCFU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 415.82, ALogP 4.17, HBA 4, HBD 1, PSA 77.98, QED 0.7
Compound (SMILES): CSc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIKey: UATKBDIWWOKIJQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 447.89, ALogP 4.58, HBA 5, HBD 1, PSA 77.98, QED 0.59
Compound (SMILES): CCOC(=O)c1cnc(-c2ccccc2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: BMEOHHZTHGXSLS-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1-mediated transcriptional activation in human Jurkat cells by luciferase reporter gene assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 352.35, ALogP 1.96, HBA 7, HBD 1, PSA 101.49, QED 0.65
Compound (SMILES): CCCOc1ccccc1-c1nc2c(c(C)nn2Cc2ccccc2)c(=O)[nH]1
InChIKey: YVDYLDUYVWTJIK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 374.44, ALogP 3.93, HBA 5, HBD 1, PSA 72.8, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C3c4ccccc4CCC3OC2=O)cc1
InChIKey: ZQCVEBOKAYTOSA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against recombinant human Prostaglandin G/H synthase 1
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 340.4, ALogP 2.87, HBA 4, HBD 0, PSA 60.44, QED 0.79
Compound (SMILES): CSc1ccc(C2=C3c4cc(C)ccc4CCC3OC2=O)cc1
InChIKey: OWTJGJSVFUHHML-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against recombinant human Prostaglandin G/H synthase 2
Measurement: IC50 = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 322.43, ALogP 4.5, HBA 3, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccc(F)c(F)c2)cc1
InChIKey: DFXUDLIGCVSXJI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 403.33, ALogP 3.48, HBA 4, HBD 1, PSA 77.98, QED 0.68
Compound (SMILES): COc1cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)ccc1Cl
InChIKey: KLQYRGLUEBNTQS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 431.82, ALogP 3.87, HBA 5, HBD 1, PSA 87.21, QED 0.68
Compound (SMILES): CCCOc1ccc(-c2csc(-c3ccccc3)n2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIKey: ZBXBGWZPYAXZAT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 457.56, ALogP 5.21, HBA 7, HBD 1, PSA 85.69, QED 0.38
Compound (SMILES): CCCOc1ccc(-c2csc(C)n2)cc1-c1nc2c(c(C)nn2CC)c(=O)[nH]1
InChIKey: KIFAWCZUBQDIFK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 409.52, ALogP 4.34, HBA 7, HBD 1, PSA 85.69, QED 0.51
Compound (SMILES): CN(C)CCCN1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O
InChIKey: HXUICTWMWMKWSJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 327.34, ALogP 2.3, HBA 5, HBD 0, PSA 83.76, QED 0.48
Compound (SMILES): CCOC(=O)c1cnc(-c2cccs2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: KBCXTBOXZPZBNM-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1-mediated transcriptional activation in human Jurkat cells by luciferase reporter gene assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 358.38, ALogP 2.02, HBA 8, HBD 1, PSA 101.49, QED 0.64
Compound (SMILES): CC(=O)c1cc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: MRXDPGHAGCROAM-FQEVSTJZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 493.59, ALogP 3.69, HBA 7, HBD 2, PSA 105.04, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(COc3ccc(Cl)cc3)nc2-c2ccc(Cl)cc2)cc1
InChIKey: BYVYFWLNFBUGID-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.38, ALogP 5.83, HBA 5, HBD 0, PSA 61.19, QED 0.35
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)CC1CCCCC1
InChIKey: WFLIJSWXMNICBT-VJKINUSGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity was determined against prostanoid EP3 receptor
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.51, ALogP 3.9, HBA 3, HBD 2, PSA 77.84, QED 0.43
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)O
InChIKey: XOPMUDZOEKPBQZ-NSNJOPQOSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human recombinant EP3 receptor expressed in HEK293 cell membranes after 120 mins by liquid scintillation counting method
Measurement: Ki = 1175 nM (pChEMBL 5.929999828338623)
Descriptors: MW 339.48, ALogP 3.51, HBA 3, HBD 2, PSA 77.84, QED 0.4
Compound (SMILES): Cc1nn(C)c2nc(-c3ccccc3OC(C)C)[nH]c(=O)c12
InChIKey: GNKQNWNFIFCRDE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 298.35, ALogP 2.42, HBA 5, HBD 1, PSA 72.8, QED 0.81
Compound (SMILES): CCOc1ccccc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIKey: BKTZXXDMFXJINE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 284.32, ALogP 2.03, HBA 5, HBD 1, PSA 72.8, QED 0.8
Compound (SMILES): O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCN1CCCC1
InChIKey: GBOQUHPYCRYKGV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.35, ALogP 2.44, HBA 5, HBD 0, PSA 83.76, QED 0.49
Compound (SMILES): CC(=O)c1cc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(C(C)=O)c1
InChIKey: PSTIGTLOMGJZKB-NRFANRHFSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 receptor in human eosinophil assessed as inhibition of eotaxin-induced chemotaxis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 453.56, ALogP 4.7, HBA 4, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): Cn1nnnc1-c1cccc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1
InChIKey: DQSLLQXQXYFIRA-IBGZPJMESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 receptor in human eosinophil assessed as inhibition of eotaxin-induced chemotaxis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 451.55, ALogP 3.48, HBA 6, HBD 2, PSA 87.97, QED 0.51
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2cccc(NS(C)(=O)=O)c2)c1
InChIKey: HIIUKBNWSPFCMY-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 513.66, ALogP 5.01, HBA 6, HBD 3, PSA 114.35, QED 0.28
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2cccc([N+](=O)[O-])c2)c1
InChIKey: STGJPZYRAQXYIG-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 465.55, ALogP 5.55, HBA 6, HBD 2, PSA 111.32, QED 0.21
Compound (SMILES): COc1cccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: HHBQXOLCOZQJBN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.39, ALogP 3.97, HBA 5, HBD 0, PSA 61.19, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccc(C(F)(F)F)c2)cc1
InChIKey: NIIDDNSFIRMDHH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.36, ALogP 4.98, HBA 4, HBD 0, PSA 51.96, QED 0.55
Compound (SMILES): CC(C)=CCN1Cc2cccc3[nH]c(=S)n(c23)C[C@@H]1C
InChIKey: WTTIBCHOELPGFK-LBPRGKRZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 287.43, ALogP 3.87, HBA 3, HBD 1, PSA 23.96, QED 0.67
Compound (SMILES): CCCOc1ccccc1-c1nc(O)c2ccncc2n1
InChIKey: LBHWDADZGQNNLF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 281.31, ALogP 3.19, HBA 5, HBD 1, PSA 68.13, QED 0.8
Compound (SMILES): CCCOc1ccccc1-c1nc(O)c2ccsc2n1
InChIKey: CIPCZQRWMACGNQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 286.36, ALogP 3.85, HBA 5, HBD 1, PSA 55.24, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(CF)nc2-c2ccc(Cl)cc2)cc1
InChIKey: NRJOYHYYECHFEN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.83, ALogP 4.07, HBA 4, HBD 0, PSA 51.96, QED 0.7
Compound (SMILES): COc1c(F)cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIKey: LCCVBKWYQBQOJT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 433.36, ALogP 3.49, HBA 5, HBD 1, PSA 87.21, QED 0.64
Compound (SMILES): COCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIKey: MPUFRWJNYQJWEA-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 436.56, ALogP 4.79, HBA 5, HBD 2, PSA 77.41, QED 0.42
Compound (SMILES): O=C1C2CCCN2C(=O)N1CN1CCN(c2ccc(F)cc2)CC1
InChIKey: KZCSRUFBZKPHIU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 332.38, ALogP 1.33, HBA 4, HBD 0, PSA 47.1, QED 0.78
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CN1CCN(c2ccccc2)CC1
InChIKey: YUCOHJIDKPRGDL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.42, ALogP 1.58, HBA 4, HBD 0, PSA 47.1, QED 0.79
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1CN(C)C
InChIKey: SAQYUQQUJBPJSR-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 477.65, ALogP 5.7, HBA 5, HBD 2, PSA 71.42, QED 0.31
Compound (SMILES): CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4S(=O)(=O)c4ccccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
InChIKey: LGQODRLMCBBWJA-HJNVTSSZSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 529.55, ALogP 0.79, HBA 8, HBD 3, PSA 147.56, QED 0.44
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCC(O)Cn1cnc(-c2ccccc2)c1C
InChIKey: MXQNSSSYMUXDOB-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 450.58, ALogP 4.92, HBA 5, HBD 3, PSA 88.41, QED 0.36
Compound (SMILES): CCN1c2ncccc2-c2ncc(C)n2-c2ccc(OC)nc21
InChIKey: WCIBELXOPRCLEG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 IIIB reverse transcriptase catalyzed incorporation of tritiated thymidine triphosphate onto a biotinylated rN.dN template primer
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 307.36, ALogP 3.12, HBA 6, HBD 0, PSA 56.07, QED 0.73
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1CC[C@@H](O)c1cccc(C(F)(F)F)c1
InChIKey: BUAJWRNWBMLUCH-ZWKOTPCHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity was determined against prostanoid EP4 receptor
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 415.45, ALogP 4.55, HBA 3, HBD 2, PSA 77.84, QED 0.52
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)c1ccccc1
InChIKey: WVEYJUOMQWAHNN-GJOXONGWSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity was determined against prostanoid EP4 receptor
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 345.44, ALogP 3.3, HBA 3, HBD 2, PSA 77.84, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)F)nc2-c2ccc(Cl)cc2)cc1
InChIKey: BPPAIAOYYMOYRE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.82, ALogP 4.53, HBA 4, HBD 0, PSA 51.96, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(-n2ccnc2-c2ccccc2)cc1
InChIKey: PBEBCENHQOUFJZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.37, ALogP 2.94, HBA 4, HBD 0, PSA 51.96, QED 0.75
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2F)cc1)C(=O)O
InChIKey: UWHPJOBPMXNVII-INIZCTEOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 430.3, ALogP 3.64, HBA 3, HBD 2, PSA 83.47, QED 0.73
Compound (SMILES): Cc1cccc(OCCCn2cnc(-c3ccccc3)c2C)c1NC(=O)NCC(C)(C)C
InChIKey: LUJVSMMQYXBOJH-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 434.58, ALogP 5.8, HBA 4, HBD 2, PSA 68.18, QED 0.44
Compound (SMILES): Cc1cccc(OCCCn2cnc(-c3ccccc3)c2C)c1NC(=O)NCCC(C)C
InChIKey: FJKZJUQWARPOKU-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 434.58, ALogP 5.8, HBA 4, HBD 2, PSA 68.18, QED 0.4
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1CO
InChIKey: SIUURKKUHJCVTM-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 450.58, ALogP 5.13, HBA 5, HBD 3, PSA 88.41, QED 0.33
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1C(=O)NCCn1cnc(-c2ccccc2)c1C
InChIKey: UPFLNSFJZFPMHI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 447.58, ALogP 4.91, HBA 4, HBD 3, PSA 88.05, QED 0.39
Compound (SMILES): CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Cc3ccccc3)O2)c(=O)[nH]c1=O
InChIKey: FQSYFGRTCJFQKG-ZMSDIMECSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 373.41, ALogP 0.11, HBA 6, HBD 3, PSA 113.42, QED 0.66
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: YJDGHWRHLXXFDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki = 55.9 nM (pChEMBL 7.25)
Descriptors: MW 376.89, ALogP 2.28, HBA 4, HBD 0, PSA 47.1, QED 0.74
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)c1cccc(C(F)(F)F)c1
InChIKey: ALOFPCCPHHKNFS-UFNCHRQHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity was determined against prostanoid EP4 receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 413.44, ALogP 4.32, HBA 3, HBD 2, PSA 77.84, QED 0.44
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCCN1CCN(c2ccccc2)CC1
InChIKey: RPGSVNSREUETSI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 342.44, ALogP 1.63, HBA 4, HBD 0, PSA 47.1, QED 0.76
Compound (SMILES): O=C(NCCCC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O)OCc1ccccc1
InChIKey: UAFDRTNAZWZUDR-DEOSSOPVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 575.48, ALogP 4.94, HBA 5, HBD 3, PSA 121.8, QED 0.26
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIKey: GSCKLBZEPMMUCA-FQEVSTJZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 460.35, ALogP 4.09, HBA 3, HBD 2, PSA 83.47, QED 0.56
Compound (SMILES): OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: NJMYODHXAKYRHW-BLLMUTORSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against opioid receptor delta 1 using [3H]naltrindole as radioligand in guinea pig brain membranes.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 434.53, ALogP 4.6, HBA 4, HBD 1, PSA 26.71, QED 0.63
Compound (SMILES): O=C(O)CCc1ccccc1
InChIKey: XMIIGOLPHOKFCH-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human recombinant His-tagged Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by surface plasmon resonance method
Measurement: Kd = 3200000 nM (pChEMBL 2.5)
Descriptors: MW 150.18, ALogP 1.7, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): CN1CCC(=C2c3ccccc3CCc3sccc32)CC1
InChIKey: FIADGNVRKBPQEU-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 295.45, ALogP 4.37, HBA 2, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2F)n1
InChIKey: STHFXJMXOVWINY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested for inhibitory activity against Coagulation factor Xa (trypsin-like serine protease) of the compound
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 500.56, ALogP 5.04, HBA 5, HBD 2, PSA 107.08, QED 0.35
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: OEYDVYNTKKLWOG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.49, ALogP 3.42, HBA 4, HBD 0, PSA 47.1, QED 0.5
Compound (SMILES): CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Oc4ccccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
InChIKey: DODGZAGEHKLLKW-LOCCHRAXSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 481.48, ALogP 1.75, HBA 7, HBD 3, PSA 122.65, QED 0.51
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: HVAZFJRSXVFBPC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 404.94, ALogP 3.06, HBA 4, HBD 0, PSA 47.1, QED 0.54
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1C(C)C
InChIKey: ZGIXASNIAMAUJF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 462.64, ALogP 6.76, HBA 4, HBD 2, PSA 68.18, QED 0.29
Compound (SMILES): N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChIKey: SGDBTWWWUNNDEQ-LBPRGKRZSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 305.21, ALogP 1.93, HBA 3, HBD 2, PSA 66.56, QED 0.72
Compound (SMILES): ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl
InChIKey: DFBKLUNHFCTMDC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 380.91, ALogP 4.48, HBA 1, HBD 0, PSA 12.53, QED 0.34
Compound (SMILES): CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Oc4c(-c5ccccc5)cccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
InChIKey: MIBQNJNKTMEZGY-LUMNPIFTSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 557.58, ALogP 3.42, HBA 7, HBD 3, PSA 122.65, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)C3CCCN3C2=O)CC1
InChIKey: AAKOYVKAXOHXBZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 372.47, ALogP 1.63, HBA 5, HBD 0, PSA 56.33, QED 0.71
Compound (SMILES): CCCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIKey: RKJGLNYXQFDUSX-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 448.61, ALogP 6.34, HBA 4, HBD 2, PSA 68.18, QED 0.32
Compound (SMILES): CCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIKey: DDJXXNSQSXYVMT-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 420.56, ALogP 5.56, HBA 4, HBD 2, PSA 68.18, QED 0.42
Compound (SMILES): CCCCCNC(=O)Nc1c(CCC)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIKey: WSEFELCLVRGDDP-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 462.64, ALogP 6.59, HBA 4, HBD 2, PSA 68.18, QED 0.28
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)S(=O)(=O)c1ccc(N)cc1
InChIKey: FBNSKSOTNMECSA-FLBADVGZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of virion associated RT activity relative to untreated, infected control in PBMC cells infected with HIV-1 237288 strain
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 616.83, ALogP 3.49, HBA 7, HBD 4, PSA 151.06, QED 0.32
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2O)n1
InChIKey: FRKLXQVPIVHUTQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 498.56, ALogP 4.61, HBA 6, HBD 3, PSA 127.31, QED 0.33
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: GJOCABIDMCKCEG-MRXNPFEDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 412.31, ALogP 3.5, HBA 3, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: DCDIZWKTNJSATE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 370.5, ALogP 2.41, HBA 4, HBD 0, PSA 47.1, QED 0.57
Compound (SMILES): Cc1cccc(OCCCn2cnc(-c3ccccc3)c2C(C)C)c1NC(=O)NCCC(C)C
InChIKey: SMTLYJABEMNOOF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 462.64, ALogP 6.62, HBA 4, HBD 2, PSA 68.18, QED 0.31
Compound (SMILES): O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1
InChIKey: FEBOTPHFXYHVPL-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 381.45, ALogP 3.77, HBA 4, HBD 1, PSA 58.1, QED 0.66
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2C)cccc1C(C)C
InChIKey: ZPHXYYUFIXTQQP-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 462.64, ALogP 6.76, HBA 4, HBD 2, PSA 68.18, QED 0.29
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)C3CCCCN3C2=O)CC1
InChIKey: YIBAHIUJRKGNMN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 372.47, ALogP 1.63, HBA 5, HBD 0, PSA 56.33, QED 0.74
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)NO
InChIKey: VHCRBJFCQRNNFG-MRXNPFEDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against MMP3
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 427.32, ALogP 2.92, HBA 4, HBD 3, PSA 95.5, QED 0.49
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O
InChIKey: AGRDSOUIPBKOKQ-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 358.42, ALogP 2.61, HBA 4, HBD 2, PSA 107.26, QED 0.83
Compound (SMILES): CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C3c4ccccc4S(=O)(=O)c4ccccc43)O2)c(=O)[nH]c1=O
InChIKey: VJODWSHHDKRNOJ-WAOWUJCRSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 511.56, ALogP 0.84, HBA 8, HBD 3, PSA 147.56, QED 0.46
Compound (SMILES): CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C3c4ccccc4Sc4ccccc43)O2)c(=O)[nH]c1=O
InChIKey: XRSVPLTUJLPMIG-WAOWUJCRSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 479.56, ALogP 2.16, HBA 7, HBD 3, PSA 113.42, QED 0.52
Compound (SMILES): CCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1
InChIKey: BSQMFLJOWJNZKQ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 406.53, ALogP 5.25, HBA 4, HBD 2, PSA 68.18, QED 0.45
Compound (SMILES): Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1
InChIKey: WREGKURFCTUGRC-POYBYMJQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Effective concentration for 50% protection of HIV-induced cytopathogenicity in MT-4 cells on the MTT assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 211.22, ALogP -0.5, HBA 6, HBD 2, PSA 90.37, QED 0.69
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCN1CCN(c2ccccc2)CC1
InChIKey: OXATVBWBMADIMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 342.44, ALogP 1.63, HBA 4, HBD 0, PSA 47.1, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(Br)sc2-c2ccc(F)cc2)cc1
InChIKey: AJFTZWGGHJXZOB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of PGE-2 production in arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 1
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 411.32, ALogP 5.39, HBA 3, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)CC(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C(C)C)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC
InChIKey: RMFHRRZPSVILFQ-VJSOZDCOSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: In vitro binding affinity towards motilin receptor was determined after treatment with hydrochloric acid in rabbit small intestinal smooth muscle tissue homogenate
Measurement: IC50 = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 739.99, ALogP 5.56, HBA 12, HBD 1, PSA 131.45, QED 0.3
Compound (SMILES): CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)CC(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)CC)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC
InChIKey: FLPOEYDFXJEWCT-KZJRKJAHSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: In vitro binding affinity towards motilin receptor was determined after treatment with hydrochloric acid in rabbit small intestinal smooth muscle tissue homogenate
Measurement: IC50 = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 725.96, ALogP 5.17, HBA 12, HBD 1, PSA 131.45, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C3CCCN3C2=O)CC1
InChIKey: OMNWLCKJJCHDRR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 386.5, ALogP 2.02, HBA 5, HBD 0, PSA 56.33, QED 0.53
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: WWAPNQKWAZMCKH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 356.47, ALogP 2.02, HBA 4, HBD 0, PSA 47.1, QED 0.58
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: PLFGDPIDZNWPHD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 376.89, ALogP 2.28, HBA 4, HBD 0, PSA 47.1, QED 0.76
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H]2C[C@@H]1[C@@H]2C(=O)O
InChIKey: JCGJEPFYMOHIDP-DJSMDIAISA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Compound was tested for the inhibition of metabotropic glutamate receptor 2 (mGluR2).
Measurement: EC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 185.18, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Cc3ccccc3OC)O2)c(=O)[nH]c1=O
InChIKey: OWYVJGNGCURSMB-YXJHDRRASA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 403.44, ALogP 0.11, HBA 7, HBD 3, PSA 122.65, QED 0.6
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2CN)n1
InChIKey: BPZCCWRPDHSWCL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 511.61, ALogP 4.36, HBA 6, HBD 3, PSA 133.1, QED 0.31
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: AXKPFOAXAHJUAG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 375.49, ALogP 2.59, HBA 4, HBD 1, PSA 66.64, QED 0.74