lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(N3CCCCC3)ncn2)cc1
InChIKey: XDTMFIJTBZKLMH-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a Wnt3a luminescent reporter assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 21800 nM (pChEMBL 4.6620001792907715)
Descriptors: MW 296.37, ALogP 3.03, HBA 4, HBD 1, PSA 58.12, QED 0.95
Compound (SMILES): C[C@@H](Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)c(F)c1)C(=O)O
InChIKey: CNIGFESSDPOCKS-CYBMUJFWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin)
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 454.41, ALogP 3.52, HBA 7, HBD 2, PSA 116.21, QED 0.53
Compound (SMILES): CN1CCN(c2cc(NC(=O)c3ccccc3)ncn2)CC1.O=CO
InChIKey: QPTAFJKLMZFZHA-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a luminescent reporter assay - Set 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 9700 nM (pChEMBL 5.013000011444092)
Descriptors: MW 297.36, ALogP 1.48, HBA 5, HBD 1, PSA 61.36, QED 0.93
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)O)ccc1O
InChIKey: VGMWQYFVGDAXSK-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: PubChem BioAssay. Fluorescence polarization based biochemical confirmatory assay of ChemBridge compounds to identify inhibitors of hepatitis C non-structural protein 3 helicase.   (Class of assay: confirmatory) 
Measurement: IC50  50400 nM (pChEMBL 4.297999858856201)
Descriptors: MW 231.25, ALogP 2.5, HBA 3, HBD 2, PSA 62.46, QED 0.83
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2cc(Nc3cccc(Cl)c3)ncn2)c1
InChIKey: ACHDMCQIWZSIFW-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a Wnt3a luminescent reporter assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 21800 nM (pChEMBL 4.6620001792907715)
Descriptors: MW 384.82, ALogP 4.14, HBA 6, HBD 2, PSA 85.37, QED 0.66
Compound (SMILES): O=C(Nc1cc(N2CCCC2)ncn1)c1cccc(F)c1
InChIKey: PXHLCMRLIZCRQB-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a Wnt3a luminescent reporter assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 21800 nM (pChEMBL 4.6620001792907715)
Descriptors: MW 286.31, ALogP 2.47, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): CCn1nc(C)c(CNC(=O)c2ccc(OC)c(OC3CCN(C(C)C)CC3)c2)c1C
InChIKey: KLEAARUETMFQIW-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 10 uM [3H]choline by [3H]choline uptake assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 428.58, ALogP 3.71, HBA 6, HBD 1, PSA 68.62, QED 0.69
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: IYVFNTXFRYQLRP-VVSTWUKXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 742.68, ALogP -2.69, HBA 19, HBD 10, PSA 297.12, QED 0.08
Compound (SMILES): CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C
InChIKey: ZEMIJUDPLILVNQ-ZXFNITATSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 463.56, ALogP 1.32, HBA 8, HBD 2, PSA 128.03, QED 0.37
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)C2CC2)c1
InChIKey: BVGMPYZLCZIPRT-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  1068 nM (pChEMBL 5.9710001945495605)
Descriptors: MW 324.38, ALogP 3.69, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2OC)c1
InChIKey: ZAOJSRORLWWOMF-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of TASK-1 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 376.41, ALogP 4.21, HBA 4, HBD 2, PSA 76.66, QED 0.68
Compound (SMILES): COc1cc(Cl)cn2c(-c3cccc(NC4CNC4)n3)cnc12
InChIKey: JIGAGGIJXJGNKQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: AlphaLISA Assay: AlphaScreen SureFire STAT5 (pTyr694;Tyr699) Assay kit (Perkin Elmer). Assay was performed according to manufacturer protocol.
Measurement: IC50 = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 329.79, ALogP 2.44, HBA 6, HBD 2, PSA 63.48, QED 0.77
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccccn2)c1)c1ccccc1
InChIKey: LDDNJFAJKYZQHK-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of TASK-1 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 317.35, ALogP 3.59, HBA 3, HBD 2, PSA 71.09, QED 0.77
Compound (SMILES): O=C(Nc1cc(N2CCCCC2)ncn1)c1cc2ccccc2s1.O=CO
InChIKey: KINHVCCPXGGOPW-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a luminescent reporter assay - Set 1.   (Class of assay: confirmatory) 
Measurement: IC50 > 11700 nM (pChEMBL 4.932000160217285)
Descriptors: MW 338.44, ALogP 3.93, HBA 5, HBD 1, PSA 58.12, QED 0.79
Compound (SMILES): O=C(C1CCN(c2ncccc2Cl)CC1)N(CC1CC1)c1ccc(Cl)cc1
InChIKey: WUBCYSSIRVGHNL-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of arginine vasopressin receptor 1a (AVPR1a): fluorescence-based cell-based dose response AVPR1b inhibition counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50  7100 nM (pChEMBL 5.14900016784668)
Descriptors: MW 404.34, ALogP 5.05, HBA 3, HBD 0, PSA 36.44, QED 0.7
Compound (SMILES): CCOc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccc(Cl)cc1.Cl
InChIKey: ZAMVVVGRBNNUSR-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. SAR analysis to confirm small molecule inhibitors of SKN-1 via a heat-shock counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 394.34, ALogP 6, HBA 3, HBD 1, PSA 30.49, QED 0.6
Compound (SMILES): Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-n2ccnn2)cc1
InChIKey: VUIRVWPJNKZOSS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 in human H1299 cells assessed as reduction in colony formation after 7 days
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 384.49, ALogP 4.77, HBA 6, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
InChIKey: ZSTLESFKEAYFOR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate incubated for 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 289.72, ALogP 3.36, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1
InChIKey: LMPGHYHPVDOEQI-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 428.41, ALogP 5.61, HBA 3, HBD 2, PSA 67.43, QED 0.54
Compound (SMILES): CCOc1cc(CNC2CC2)cc(Cl)c1OCc1ccc(F)cc1.Cl
InChIKey: UVULIQMMGZHRIS-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. SAR analysis to confirm small molecule inhibitors of SKN-1 via a heat-shock counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 349.83, ALogP 4.71, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): COc1ccc(N(CC2CC2)C(=O)N2CCN(c3ccccc3C)CC2)cc1
InChIKey: ZZGCPPUHSUOFSB-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of arginine vasopressin receptor 1a (AVPR1a): fluorescence-based cell-based dose response AVPR1b inhibition counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50  5800 nM (pChEMBL 5.236999988555908)
Descriptors: MW 379.5, ALogP 4.16, HBA 3, HBD 0, PSA 36.02, QED 0.78
Compound (SMILES): O=C(Nc1cc(NCC2CCCO2)ncn1)c1ccccc1
InChIKey: LPXGETIJJUBSHC-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a luminescent reporter assay - Set 1.   (Class of assay: confirmatory) 
Measurement: IC50 > 11700 nM (pChEMBL 4.932000160217285)
Descriptors: MW 298.35, ALogP 2.32, HBA 5, HBD 2, PSA 76.14, QED 0.89
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3cccc(F)c3)c2)c1
InChIKey: TVJKLRGWWVXFLQ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of TASK-1 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 348.38, ALogP 4.64, HBA 2, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): O=C(Nc1cc(N2CCCC2)ncn1)c1ccccc1
InChIKey: AWPWVWDDMFVASR-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a luminescent reporter assay - Set 1.   (Class of assay: confirmatory) 
Measurement: IC50 > 11700 nM (pChEMBL 4.932000160217285)
Descriptors: MW 268.32, ALogP 2.33, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCCC2)CC1
InChIKey: WBAILAAMWHNMAW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: luminescence-based cell-based dose response OPRM1 counterscreen.   (Class of assay: confirmatory) 
Measurement: IC50  4200 nM (pChEMBL 5.376999855041504)
Descriptors: MW 410.36, ALogP 3.91, HBA 5, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): Clc1ccc(-c2csc(-c3cccnc3)n2)cc1
InChIKey: KCFFGQZFWUERFK-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. SAR analysis to confirm small molecule inhibitors of SKN-1 via a heat-shock counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 272.76, ALogP 4.53, HBA 3, HBD 0, PSA 25.78, QED 0.69
Compound (SMILES): Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O
InChIKey: RWEVIPRMPFNTLO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.23, ALogP 1.83, HBA 6, HBD 3, PSA 92.59, QED 0.35
Compound (SMILES): O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccn1
InChIKey: NEIYJWUOHWDBGR-IFPZXYOKSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 7790 nM (pChEMBL 5.110000133514404)
Descriptors: MW 494.59, ALogP 3.24, HBA 6, HBD 4, PSA 121.81, QED 0.47
Compound (SMILES): C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding affinity to wildtype BTK (unknown origin) assessed as inhibition constant incubated for 30 mins under dark condition by TR-FRET assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): CC(C)Oc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2OC(F)(F)F)c1
InChIKey: OGUJLTSCHPIURC-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of TASK-1 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 458.44, ALogP 5.88, HBA 4, HBD 2, PSA 76.66, QED 0.46
Compound (SMILES): O=C(Nc1cc(N2CCNCC2)ncn1)c1ccccc1.O=CO
InChIKey: DUJRNNMBZLAVEN-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a luminescent reporter assay - Set 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 9700 nM (pChEMBL 5.013000011444092)
Descriptors: MW 283.33, ALogP 1.14, HBA 5, HBD 2, PSA 70.15, QED 0.88
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1
InChIKey: PHBQIHQMSMVNCI-SLEBQGDGSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 508.62, ALogP 4.22, HBA 5, HBD 1, PSA 109.74, QED 0.55
Compound (SMILES): CN1C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC(F)(F)F)CC[C@@H]21
InChIKey: FVXBGMBMLZPPSG-LKUPVBHCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69562 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 559.54, ALogP 3.08, HBA 6, HBD 2, PSA 114.04, QED 0.53
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccccc3OC(F)(F)F)c2)c1
InChIKey: PKFCOUBPBLEJMZ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  28 nM (pChEMBL 7.552999973297119)
Descriptors: MW 414.38, ALogP 5.4, HBA 3, HBD 2, PSA 67.43, QED 0.59
Compound (SMILES): CCCN[C@H]1CCc2nc(N)sc2C1.Cl.Cl.O
InChIKey: APVQOOKHDZVJEX-QTPLPEIMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human D3 receptor assessed as inhibition constant
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 211.33, ALogP 1.58, HBA 4, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): Oc1ccc(CCNc2c3c(nc4ccccc24)CCCC3)cc1O
InChIKey: OFLOLCWSTYMAGI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as dissociation constant for enzyme-inhibitor complex using acetylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 334.42, ALogP 4.18, HBA 4, HBD 3, PSA 65.38, QED 0.63
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)c1
InChIKey: YWKNNNXOUBDFSM-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of TASK-1 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 320.35, ALogP 4.09, HBA 3, HBD 2, PSA 71.34, QED 0.76
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1ccccc1
InChIKey: MKNLGOXDUQNBOV-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of TASK-1 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 322.39, ALogP 4.25, HBA 3, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): COc1cc(C(=O)NC2CC3CCCC(C2)N3CC(=O)Nc2ccc(F)cc2)cc(OC)c1OC
InChIKey: ZZVJXULAXIUEGR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of the CXCR6 receptor using a CXCR4 receptor luminescent beta-arrestin counterscreen.   (Class of assay: confirmatory) 
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 485.56, ALogP 3.61, HBA 6, HBD 2, PSA 89.13, QED 0.59
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1ccccc1
InChIKey: LTRMIKXEDSCQIZ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  497 nM (pChEMBL 6.303999900817871)
Descriptors: MW 350.81, ALogP 4.84, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): COc1ccc2[nH]c3c(=O)n(CCCCC(=O)NCCN4CCCC4)c(=S)[nH]c3c2c1
InChIKey: ABRYDOSFOASSTA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 443.57, ALogP 2.93, HBA 6, HBD 3, PSA 95.15, QED 0.35
Compound (SMILES): CCNC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
InChIKey: BQAMLJHOSSGZJY-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidometric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_DryPowder_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50  30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.95, ALogP 4.23, HBA 4, HBD 2, PSA 61.8, QED 0.68
Compound (SMILES): O=C(c1cccs1)C1CCN(c2ncnc3sccc23)CC1
InChIKey: FDHVWDYMZSGXQN-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 4184 nM (pChEMBL 5.380000114440918)
Descriptors: MW 329.45, ALogP 3.85, HBA 6, HBD 0, PSA 46.09, QED 0.68
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)cc(N2CCCCC2)n1
InChIKey: ZBMLSCDZTVALBG-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a Wnt3a luminescent reporter assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 21800 nM (pChEMBL 4.6620001792907715)
Descriptors: MW 296.37, ALogP 3.03, HBA 4, HBD 1, PSA 58.12, QED 0.95
Compound (SMILES): Fc1ccc(-c2csc(-c3cccnc3)n2)cc1
InChIKey: NSLUPIZRFHVORD-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. SAR analysis to confirm small molecule inhibitors of SKN-1 via a heat-shock counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 256.31, ALogP 4.01, HBA 3, HBD 0, PSA 25.78, QED 0.69
Compound (SMILES): Cl.Fc1ccc(COc2ccc(CNC3CCCC3)cc2Cl)cc1
InChIKey: MFCXKSPJFXNCPV-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. SAR analysis to confirm small molecule inhibitors of SKN-1 via a heat-shock counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 333.83, ALogP 5.09, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): CN(C)CCc1c[nH]c2ccccc12.O=C(O)/C=C/C(=O)O
InChIKey: OHMVTPSXVQQKPA-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H] GR125743 from human recombinant 5-HT1B receptor expressed in human Chem-1 cells incubated for 90 mins by spectrophotometric analysis
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 188.27, ALogP 2.27, HBA 1, HBD 1, PSA 19.03, QED 0.78
Compound (SMILES): O=C(C1CCN(c2ncccc2F)CC1)N(CC1CC1)c1ccc(Cl)cc1
InChIKey: SWNYHKUQQXBZKT-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of arginine vasopressin receptor 1a (AVPR1a): fluorescence-based cell-based dose response AVPR1b inhibition counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50  11476 nM (pChEMBL 4.940000057220459)
Descriptors: MW 387.89, ALogP 4.53, HBA 3, HBD 0, PSA 36.44, QED 0.76
Compound (SMILES): CC(=O)OC(C)OC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1
InChIKey: ALIVXCSEERJYHU-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.36, ALogP 4.05, HBA 4, HBD 0, PSA 52.6, QED 0.61
Compound (SMILES): CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1
InChIKey: SGXXNSQHWDMGGP-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.47, ALogP 1.32, HBA 8, HBD 2, PSA 83.33, QED 0.38
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@@H](N)Cc2ccc(OP(=O)(O)O)c(N)c2)CCCCC1)C(N)=O
InChIKey: YJYFCZXVXPEVDA-KBPBESRZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of interaction between the activated tyrosine kinase receptors and Shp2 SH2 domains in the Ras signal transduction pathway.
Measurement: IC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 514.48, ALogP -1.73, HBA 8, HBD 8, PSA 263.18, QED 0.12
Compound (SMILES): CC(C)C[C@@H](CNCc1ccccc1)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: GBNUYVVEBXLPPJ-MQDBWYGVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was tested for inhibition of hog kidney renin
Measurement: IC50 = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 758.02, ALogP 5.45, HBA 7, HBD 6, PSA 157.89, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: HSZKRMBOKKRAQJ-HECCNADXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was tested for inhibition of hog kidney renin
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 845.1, ALogP 4.17, HBA 9, HBD 7, PSA 206.88, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccc(CN=C(N)N)c1.O=[N+]([O-])O
InChIKey: OEIOMJNLDXFOPW-QXEVXZKWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was tested for inhibition of hog kidney renin
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 833.05, ALogP 2.48, HBA 9, HBD 9, PSA 268.04, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QKZJVHBDROYZOJ-ZZTWKDBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of Renin
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 745.92, ALogP 2.47, HBA 8, HBD 7, PSA 217.63, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GPRUYLDATGQOHQ-ZZTWKDBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of Renin
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 739.87, ALogP 1.74, HBA 8, HBD 7, PSA 217.63, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HMWSVKCISNXDGB-JPRYDEJLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of Renin
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 801, ALogP 2.13, HBA 8, HBD 8, PSA 237.5, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ABLQBUBJQGDTTI-BGBFCPIGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of Renin
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 853.03, ALogP 2.8, HBA 9, HBD 8, PSA 246.73, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NKFOIGBFTVJTDL-JPRYDEJLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of Renin
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 794.95, ALogP 1.41, HBA 8, HBD 8, PSA 237.5, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NWUZVLDOGPFCBW-LBBUGJAGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of Renin
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 760.94, ALogP 1.21, HBA 8, HBD 8, PSA 237.5, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MRSMUOFUWSAJTO-BGBFCPIGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of Renin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 845.06, ALogP 3.13, HBA 9, HBD 8, PSA 246.73, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WHSFNOLLOMZGRJ-BGBFCPIGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of Renin
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 859.08, ALogP 3.52, HBA 9, HBD 8, PSA 246.73, QED 0.07
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AGSXLSIXECZYEP-JPRYDEJLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of Renin
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 831.03, ALogP 2.74, HBA 9, HBD 8, PSA 246.73, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@H]2CCC[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(N)=O)N2C1=O
InChIKey: MMLBWVFGQOTFET-RMLCQDLPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human Opioid receptor kappa 1 (hKOR) was determined using [3H]diprenorphine in vitro in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 719.89, ALogP -1.55, HBA 8, HBD 9, PSA 299.32, QED 0.04
Compound (SMILES): N=C(N)NCCCCC(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@H]2CCC[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@H](Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
InChIKey: HZRZSSCBJUXEJR-OXODEJSPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human Opioid receptor kappa 1 (hKOR) was determined using [3H]diprenorphine in vitro in CHO cells
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 844.46, ALogP 0.92, HBA 8, HBD 10, PSA 296.82, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CC[C@H]2CCC[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@H](Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
InChIKey: XGPDZNXHEQJDTK-RMPBONJYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human Opioid receptor kappa 1 (hKOR) was determined using [3H]diprenorphine in vitro in CHO cells
Measurement: Ki = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 748.29, ALogP -1.63, HBA 8, HBD 9, PSA 299.32, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@H]2CCC[C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
InChIKey: HINHHXIQNCLTAZ-DRCLDXGDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human Opioid receptor kappa 1 (hKOR) was determined using [3H]diprenorphine in vitro in CHO cells
Measurement: Ki = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 901.51, ALogP -0.17, HBA 9, HBD 10, PSA 328.42, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@H]2CCC[C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
InChIKey: IRLHKDZNBJDLOJ-DRCLDXGDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human Opioid receptor kappa 1 (hKOR) was determined using [3H]diprenorphine in vitro in CHO cells
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 900.53, ALogP -0.57, HBA 9, HBD 10, PSA 337.7, QED 0.04
Compound (SMILES): CC(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@H]2CCC[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(N)=O)N2C1=O
InChIKey: QTSHESPTWSXGCM-BDHVOXNPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human Opioid receptor kappa 1 (hKOR) was determined using [3H]diprenorphine in vitro in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 563.7, ALogP -0.09, HBA 6, HBD 6, PSA 205.82, QED 0.18
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@@H]2SC[C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)NC(Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
InChIKey: TVMPRXGFXMXJRH-KGDWVMNSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human Opioid receptor kappa 1 (hKOR) was determined using [3H]diprenorphine in vitro in CHO cells
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 904.54, ALogP -1.05, HBA 10, HBD 10, PSA 337.7, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@H]2CCC[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@H](Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
InChIKey: QENIEEMXDBPEDO-DRCLDXGDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human Opioid receptor kappa 1 (hKOR) was determined using [3H]diprenorphine in vitro in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 901.51, ALogP -0.17, HBA 9, HBD 10, PSA 328.42, QED 0.04
Compound (SMILES): NC(=O)CC[C@H](NC(=O)Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: QXYSJPMGIVOYKS-NSOVKSMOSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Effective concentration required against human bombesin receptor 3 (BRS-3) in CHO cells by using FLIPR assay.
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 588.11, ALogP 3.2, HBA 4, HBD 5, PSA 146.18, QED 0.15
Compound (SMILES): NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: BCRZWUKUZGBBLX-NSOVKSMOSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Effective concentration required against human bombesin receptor 3 (BRS-3) in CHO cells by using FLIPR assay.
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 553.66, ALogP 2.55, HBA 4, HBD 5, PSA 146.18, QED 0.16
Compound (SMILES): O=c1c2ccccc2[nH]n1Cc1cccnc1
InChIKey: SKZAIZCDZYPCRF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 (LT) production in dog blood
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 225.25, ALogP 1.77, HBA 3, HBD 1, PSA 50.68, QED 0.72
Compound (SMILES): Cn1[nH]c2ccccc2c1=O
InChIKey: FPNXGZRMUROVNY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 (LT) production in dog blood
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 148.16, ALogP 0.87, HBA 2, HBD 1, PSA 37.79, QED 0.59
Compound (SMILES): O=c1c2ccc(-c3ncccc3C(F)(F)F)cc2[nH]n1-c1ccc(C(F)(F)F)cc1
InChIKey: XZTHIRNRCYWVIO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Activity against capsaicin-induced intracellular calcium ion increase in CHO cells expressing rat TRPV1 assessed by patch clamp
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 423.32, ALogP 5.42, HBA 3, HBD 1, PSA 50.68, QED 0.44
Compound (SMILES): Cc1[nH]n(C)c(=O)c1C(=N)c1cccc(Cl)c1
InChIKey: GQGIZIKPIPCGCO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Affinity for displacement of [3H]WB-4101 labeled Dopamine receptor D1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.7, ALogP 2.09, HBA 3, HBD 2, PSA 61.64, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(=O)n(-c3ccc([N+](=O)[O-])cc3)[nH]2)cc1
InChIKey: JOVRGUDJBLTHAM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.3, ALogP 2.75, HBA 5, HBD 1, PSA 90.16, QED 0.59
Compound (SMILES): CCOC(=O)c1ccc(-n2[nH]c(-c3ccccc3)cc2=O)cc1
InChIKey: NCYMTOGLPPVPKI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 308.34, ALogP 3.01, HBA 4, HBD 1, PSA 64.09, QED 0.75
Compound (SMILES): COc1ccc(C(C[N+](=O)[O-])c2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIKey: HIJKYNRPWPXDBH-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.38, ALogP 2.89, HBA 5, HBD 1, PSA 90.16, QED 0.54
Compound (SMILES): Cc1cc(=O)n(C2CCS(=O)(=O)C2)[nH]1
InChIKey: YVWSZKXPYSXLLJ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 3427 nM (pChEMBL 5.460000038146973)
Descriptors: MW 216.26, ALogP -0.16, HBA 4, HBD 1, PSA 71.93, QED 0.71
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1C(=O)N1CCCCC1
InChIKey: FVZHAOREOATFPN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 389.46, ALogP 4.52, HBA 5, HBD 1, PSA 82.82, QED 0.67
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1C(=O)N1CCOCC1
InChIKey: IKLKMFOIMSRZFD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 391.43, ALogP 3.36, HBA 6, HBD 1, PSA 92.05, QED 0.69
Compound (SMILES): O=c1c2c(O)cc(CSc3nnnn3-c3ccccc3)nc2[nH]n1-c1ccccc1
InChIKey: AGKYOODUQOEVHZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 417.45, ALogP 2.69, HBA 9, HBD 2, PSA 114.51, QED 0.42
Compound (SMILES): CCOC(=O)c1ccc(N=Nc2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIKey: AZJDYKRGCOOWDF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 350.38, ALogP 4.07, HBA 6, HBD 1, PSA 88.81, QED 0.56
Compound (SMILES): O=c1c2c(O)cc(CSc3ccc(Cl)cc3)nc2[nH]n1-c1ccccc1
InChIKey: UDYYPRWBKNVMLH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 383.86, ALogP 4.37, HBA 5, HBD 2, PSA 70.91, QED 0.51
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(C[N+](=O)[O-])c1ccc(Cl)cc1
InChIKey: RECNITXDQPJVBJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.8, ALogP 3.54, HBA 4, HBD 1, PSA 80.93, QED 0.56
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(C[N+](=O)[O-])c1ccc(F)cc1
InChIKey: ZTFMVIJOPZLWHX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 341.34, ALogP 3.02, HBA 4, HBD 1, PSA 80.93, QED 0.57
Compound (SMILES): Cc1[nH]n(C)c(=O)c1N=Nc1ccc(S(C)(=O)=O)cc1
InChIKey: ZMJBJFBZWYVEFD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.34, ALogP 1.84, HBA 6, HBD 1, PSA 96.65, QED 0.87
Compound (SMILES): CCc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O
InChIKey: PXKLQJSEYICHEO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.37, ALogP 3.16, HBA 4, HBD 1, PSA 50.68, QED 0.8
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(O)c1C(c1cccc(O)c1)c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O
InChIKey: TWZRVXDHQOQAQT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 521.4, ALogP 5.87, HBA 6, HBD 3, PSA 96.07, QED 0.27
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: MPXCHLFLMXPWPW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 427.49, ALogP 2.91, HBA 7, HBD 1, PSA 109.12, QED 0.63
Compound (SMILES): Cc1cc(-n2[nH]c(C)c(C)c2=O)nc(-c2ccccc2O)n1
InChIKey: OXTSPOIPCTXDDI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 296.33, ALogP 2.25, HBA 5, HBD 2, PSA 83.8, QED 0.76
Compound (SMILES): Cc1[nH]n(CCC#N)c(=O)c1CC(=O)N1CCN(c2ccccc2)CC1
InChIKey: PYXIBMJQGULIPH-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 353.43, ALogP 1.29, HBA 5, HBD 1, PSA 85.13, QED 0.88
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1-c1cccc(Cl)c1
InChIKey: VDIJVUPJTKPKEF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 284.75, ALogP 3.79, HBA 2, HBD 1, PSA 37.79, QED 0.76
Compound (SMILES): Cc1ccc(C(C[N+](=O)[O-])c2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIKey: AVZIXPQZKUWQMG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.38, ALogP 3.19, HBA 4, HBD 1, PSA 80.93, QED 0.57
Compound (SMILES): Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1
InChIKey: DWHQAQRALOBRLS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 279.3, ALogP 3.16, HBA 5, HBD 2, PSA 88.53, QED 0.72
Compound (SMILES): CCOc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1O
InChIKey: BNKQBHYZEXZORQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 496.57, ALogP 4.55, HBA 6, HBD 3, PSA 105.04, QED 0.31
Compound (SMILES): CC(=O)/C=C(\O)c1c(C)[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c1=O
InChIKey: MAHJHKATRHNVFC-NVNXTCNLSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 355.42, ALogP 3.39, HBA 6, HBD 2, PSA 87.98, QED 0.55
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(C[N+](=O)[O-])c1ccc(Br)cc1
InChIKey: MAYRVCMDSVVHFK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.25, ALogP 3.65, HBA 4, HBD 1, PSA 80.93, QED 0.52
Compound (SMILES): Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc2c(c1)OCO2
InChIKey: RHQMZJQZXSCFLW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 323.31, ALogP 2.89, HBA 7, HBD 2, PSA 106.99, QED 0.72
Compound (SMILES): Cc1cc(C)c2c(=O)n(-c3ccccc3)[nH]c2n1
InChIKey: AIVMGHCZMXTOIM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 239.28, ALogP 2.33, HBA 3, HBD 1, PSA 50.68, QED 0.71