lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)O.Cn1cc(C(F)(F)F)nc1-c1ccc(OCC(O)CNCCOc2ccc(O)c(C(N)=O)c2)cc1
InChIKey: VFPOVCXWKBYDNF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 494.47, ALogP 2.32, HBA 8, HBD 4, PSA 131.86, QED 0.3
Compound (SMILES): CNC[C@H](O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: YLXIPWWIOISBDD-FVGYRXGTSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 183.21, ALogP 0.35, HBA 4, HBD 4, PSA 72.72, QED 0.51
Compound (SMILES): C=CCN1CCC2(C)c3cc(O)ccc3CC1C2C.Cl
InChIKey: ZTGMHFIGNYXMJV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 257.38, ALogP 3.1, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CC1(C)[C@H](NC(=O)/C(=N\OCc2cc(=O)c(O)cn2O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
InChIKey: KLFSEZJCLYBFKQ-WXYNYTDUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Citrobacter freundii
UniProt: P05193
Assay: Inhibition of Citrobacter freundii AmpC
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 518.49, ALogP -1.41, HBA 14, HBD 5, PSA 235.97, QED 0.09
Compound (SMILES): CS(=O)(=O)O.S=C=Nc1cccc(C2(N3CCCCC3)CCCCC2)c1
InChIKey: ZASHKPXYYPYQRI-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 300.47, ALogP 5.07, HBA 3, HBD 0, PSA 15.6, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl)cc1.Cl
InChIKey: YFCUZWYIPBUQBD-ZOWNYOTGSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 332.85, ALogP 1.58, HBA 4, HBD 2, PSA 89.26, QED 0.53
Compound (SMILES): Cn1c(=O)c(C(=O)NCCO)c(O)c2ncc(Cc3ccc(F)cc3)cc21
InChIKey: QWLNINWUBHHOLU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase by strand transfer scintillation proximity assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 371.37, ALogP 1.09, HBA 6, HBD 3, PSA 104.45, QED 0.62
Compound (SMILES): CC1Cc2cc3c(cc2C(c2ccc(N)cc2)=NN1)OCO3
InChIKey: AQTITSBNGSVQNZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.34, ALogP 2.28, HBA 5, HBD 2, PSA 68.87, QED 0.79
Compound (SMILES): COc1c(N2CC[C@@H](C(C)(C)N)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12
InChIKey: CECJUHKZSOSOJJ-SNVBAGLBSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WG47
Assay: Inhibition of DNA supercoiling activitysof Mycobacterium tuberculosis DNA gyrase subunit A A90V mutant
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 432.52, ALogP 2.95, HBA 7, HBD 2, PSA 93.35, QED 0.66
Compound (SMILES): Cl.OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: ZQAWQVWCKYGMNE-CVIBNLPVSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 434.53, ALogP 4.6, HBA 4, HBD 1, PSA 26.71, QED 0.63
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(F)ccc(O)c2C1.Cl
InChIKey: FKUVCCNCUAFKAH-UTONKHPSSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 265.37, ALogP 3.51, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: DKGOFBARSQSLOW-BTJKTKAUSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.35, ALogP 1.53, HBA 6, HBD 0, PSA 50.72, QED 0.86
Compound (SMILES): CCCCN1CCC(COC(=O)c2cc(Cl)c(N)c3c2OCCO3)CC1.Cl
InChIKey: YEQGKAOSYSXEPU-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 95283.4 nM (pChEMBL 4.019999980926514)
Descriptors: MW 382.89, ALogP 3.36, HBA 6, HBD 1, PSA 74.02, QED 0.6
Compound (SMILES): CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1.Cl.Cl
InChIKey: CXGURXWCQYHDIR-ULPVBNQHSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)c2ccc(O)c(O)c2)cc(I)c1O
InChIKey: HSRMHXWCTRFVHK-NYYWCZLTSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 437.19, ALogP 3.21, HBA 6, HBD 3, PSA 110.78, QED 0.22
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1.Cl
InChIKey: MKMYPTLXLWOUSO-NFQNBQCWSA-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 337.46, ALogP 4.24, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CC(C)(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1
InChIKey: ZZJYIKPMDIWRSN-TZBSWOFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiroperidol
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 361.53, ALogP 4.84, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): Cc1ccnc2c(NC(=O)c3ccc(N4C(=O)[C@@H]5[C@H](C4=O)[C@@H]4C=C[C@H]5C4)cc3)cccc12
InChIKey: BLPUCTSDPCUHQQ-NEAWWFDSSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of N-terminal His6-tagged human TNKS1 (1091 to 1325 amino acid residues) after 60 mins by autoparsylation assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 423.47, ALogP 4.11, HBA 4, HBD 1, PSA 79.37, QED 0.51
Compound (SMILES): Cl.Fc1ccc(CN(C2=NCCN2)c2c(Cl)cccc2Cl)cc1
InChIKey: IXKVFIDYPJXJSS-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 95283.4 nM (pChEMBL 4.019999980926514)
Descriptors: MW 338.21, ALogP 4.1, HBA 3, HBD 1, PSA 27.63, QED 0.91
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LGZYEDZSPHLISU-SCFUHWHPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]I-AB-MECA from rat adenosine A3 receptor
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 371.4, ALogP 0.09, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccc(F)cc1
InChIKey: DIGWWZCEDODOMZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.36, ALogP 3.77, HBA 3, HBD 1, PSA 51.46, QED 0.78
Compound (SMILES): COc1ccc(C(=O)NCc2cccnc2)cc1C(=O)NCc1cccnc1
InChIKey: KYWCWBXGRWWINE-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 376.42, ALogP 2.35, HBA 5, HBD 2, PSA 93.21, QED 0.66
Compound (SMILES): O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12
InChIKey: WDRYRZXSPDWGEB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 321.16, ALogP 4.09, HBA 3, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1.Cl
InChIKey: GIYXAJPCNFJEHY-NTISSMGPSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): Cl.O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1
InChIKey: VYGQXRZAHIZHQV-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 42561.5 nM (pChEMBL 4.369999885559082)
Descriptors: MW 409.42, ALogP 4.79, HBA 3, HBD 1, PSA 40.54, QED 0.55
Compound (SMILES): Br.CN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: SJXJEAQVHBGSDL-BTQNPOSSSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.33, ALogP 2.56, HBA 4, HBD 3, PSA 63.93, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(C)c3nc(OC4CCCCC4)c4ccccc4n3)CC2)cc1
InChIKey: FJNFVCAHHFNREI-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in NIH3T3 cells
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 510.66, ALogP 4.42, HBA 7, HBD 0, PSA 84.86, QED 0.47
Compound (SMILES): Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cn2)n1
InChIKey: XFALPSLJIHVRKE-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Reversible inhibition of human MAO-A
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 370.34, ALogP 1.4, HBA 8, HBD 1, PSA 106.26, QED 0.74
Compound (SMILES): Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21
InChIKey: AJMJJYUKTZBJKQ-UHFFFAOYSA-P
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 512.79, ALogP 7.73, HBA 2, HBD 2, PSA 59.8, QED 0.13
Compound (SMILES): C[C@]12CC[C@@H](O)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: QGXBDMJGAMFCBF-YROQGIJISA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 290.45, ALogP 3.96, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)Nc3nc4ccc(OC)cc4s3)c3ccccc3c2=O)cc1
InChIKey: WLWIHRXVYJONEJ-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine activity (unknown origin) expressed in human HT1080 cells assessed as suppression of Wnt3A-mediated super top flash activity by STF luciferase assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 515.55, ALogP 3.38, HBA 9, HBD 2, PSA 124.44, QED 0.34
Compound (SMILES): Cc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3-c3ccccc3)SCC4)sc2c1
InChIKey: WRKPZSMRWPJJDH-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of rat recombinant CK1delta kinase domain using alpha-casein as substrate after 30 mins in presence of [gamma-32P]-ATP by Cherenkov counting method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 466.61, ALogP 4.53, HBA 8, HBD 1, PSA 76.88, QED 0.34
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/C=C/c2ccccc2)cc1.[I-]
InChIKey: RDTKUZXIHMTSJO-UEIGIMKUSA-M
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 20224 nM (pChEMBL 4.690000057220459)
Descriptors: MW 324.49, ALogP 5.11, HBA 1, HBD 0, PSA 9.23, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1.Cl
InChIKey: VQAAEWMEVIOHTJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.5, ALogP 3.41, HBA 5, HBD 1, PSA 45.17, QED 0.67
Compound (SMILES): Cl.O=S(=O)(c1cccc2c(Cl)cccc12)N1CCCNCC1
InChIKey: ZNRYCIVTNLZOGI-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 324.83, ALogP 2.48, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1.O=C(O)C(=O)O
InChIKey: GMDFJIJNFIKGNV-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.38, ALogP 2.77, HBA 3, HBD 1, PSA 41.03, QED 0.93
Compound (SMILES): CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1.Cl
InChIKey: JXBBWYGMTNAYNM-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 366.55, ALogP 4.83, HBA 3, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): Cc1nc(/N=N/c2ccc(C(=O)[O-])cc2)c(COP(=O)([O-])[O-])c(C=O)c1O.[Na+].[Na+].[Na+]
InChIKey: VCUDBCPCDKEAKO-GLCFPVLVSA-K
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.26, ALogP 2.63, HBA 8, HBD 4, PSA 178.97, QED 0.31
Compound (SMILES): O=C(CCCN1CCC2(CC1)C(=O)N(CCc1ccc(N=C=S)cc1)CN2c1ccccc1)c1ccc(F)cc1
InChIKey: UWMHXIDTSXFMCR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 556.71, ALogP 5.91, HBA 6, HBD 0, PSA 56.22, QED 0.18
Compound (SMILES): Cl.NC(=O)c1ccc(OCC(O)CN2CC=C(c3ccc(F)cc3)CC2)cc1
InChIKey: MQOXWHKUQOFFJW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 370.42, ALogP 2.45, HBA 4, HBD 2, PSA 75.79, QED 0.79
Compound (SMILES): Cc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3-c3ccc(F)cc3)SCC4)sc2c1
InChIKey: XVMHQSDMKWQNBK-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of rat recombinant CK1delta kinase domain using alpha-casein as substrate after 30 mins in presence of [gamma-32P]-ATP by Cherenkov counting method
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 484.6, ALogP 4.67, HBA 8, HBD 1, PSA 76.88, QED 0.33
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)Nc2nc3ccc(C)cc3s2)nc2c(c1=O)SCC2
InChIKey: RHUJMHOIQBDFQR-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of rat recombinant CK1delta kinase domain using alpha-casein as substrate after 30 mins in presence of [gamma-32P]-ATP by Cherenkov counting method
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 496.64, ALogP 4.54, HBA 9, HBD 1, PSA 86.11, QED 0.31
Compound (SMILES): CC(C)NC[C@@H](O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: LBOPECYONBDFEM-RFVHGSKJSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc21.Cl
InChIKey: VVDXNJRUNJMYOZ-DHXVBOOMSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 277.37, ALogP 2.3, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](O)[C@H](N)Cc1ccccc1)C(=O)O.Cl
InChIKey: XGDFITZJGKUSDK-FPFZOWOXSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 308.38, ALogP 0.53, HBA 4, HBD 4, PSA 112.65, QED 0.56
Compound (SMILES): CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)c1ccc(Cl)c(Cl)c1.[Na+]
InChIKey: JCNPYMDDOUQTBK-UHFFFAOYSA-M
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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 459.41, ALogP 5.17, HBA 3, HBD 2, PSA 86.71, QED 0.38
Compound (SMILES): CN1C2CCC1CC(NC(=O)c1nn(C)c3ccccc13)C2.O=C(O)/C=C\C(=O)O
InChIKey: ZOJYCXMLLOMXGF-BTJKTKAUSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 298.39, ALogP 1.93, HBA 4, HBD 1, PSA 50.16, QED 0.92
Compound (SMILES): CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl
InChIKey: OEQHKNWFXHBJIT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 401.5, ALogP 4.22, HBA 2, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): Cc1scc2c1N(C(=O)CN1CCN(C)CC1)c1ccccc1NC2=O.Cl.Cl
InChIKey: JTQJFSQQHGPLOX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 370.48, ALogP 2.53, HBA 5, HBD 1, PSA 55.89, QED 0.88
Compound (SMILES): Cc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3Cc3ccccc3)SCC4)sc2c1
InChIKey: VBUSMYOJWTVVPF-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of full-length rat GST-tagged CK1delta using alpha-casein as substrate after 30 mins in presence of [gamma-32P]-ATP by Cherenkov counting method
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 480.64, ALogP 4.59, HBA 8, HBD 1, PSA 76.88, QED 0.32
Compound (SMILES): C(=C\c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: DERZBLKQOCDDDZ-RAXLEYEMSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.52, ALogP 5.11, HBA 2, HBD 0, PSA 6.48, QED 0.6
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC
InChIKey: MHFRGQHAERHWKZ-MHZLTWQESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 523.74, ALogP 6.49, HBA 6, HBD 0, PSA 77.05, QED 0.07
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(c1ccccc1)c1ccccc1)C2.CS(=O)(=O)O
InChIKey: CPFJLLXFNPCTDW-XLMMQIPYSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 307.44, ALogP 4.42, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1nc([O-])c([O-])nc12.[Na+].[Na+]
InChIKey: SVJKYIUJRJEABK-UHFFFAOYSA-L
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.29, ALogP 0.75, HBA 8, HBD 3, PSA 169.54, QED 0.35
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2CC[C@@H]1O.Cl
InChIKey: PIPZGJSEDRMUAW-ZKKXXTDSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BChE by Ellman's method
Measurement: IC50 = 8380 nM (pChEMBL 5.079999923706055)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): CC(=O)N1N=C(c2cc3c(Br)cccc3oc2=O)CC1c1ccc(O)cc1
InChIKey: HLMDFDICHJSNAA-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 427.25, ALogP 3.96, HBA 5, HBD 1, PSA 83.11, QED 0.63
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3CCN(CC3CC3)C2=O)CC1
InChIKey: NKZJSHCNJFDLTG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human recombinant histamine H3 receptor assessed as effect on [35S]GTPgammaS binding
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 381.52, ALogP 3.76, HBA 4, HBD 0, PSA 37.71, QED 0.79
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3CCN(CC(F)(F)F)C2=O)CC1
InChIKey: MSGAWMMCGSGKOV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human recombinant histamine H3 receptor assessed as effect on [35S]GTPgammaS binding
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 409.45, ALogP 3.91, HBA 4, HBD 0, PSA 37.71, QED 0.77
Compound (SMILES): COc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3ncco3)nc2c1
InChIKey: KGUAJOIDQISJTF-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.33, ALogP 4.99, HBA 5, HBD 1, PSA 60.18, QED 0.41
Compound (SMILES): Cc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3ccsc3)nc2c1
InChIKey: WPRVNTRKFSNNGT-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.41, ALogP 6.37, HBA 3, HBD 1, PSA 24.92, QED 0.35
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5cc(F)ccc45)CC3)cc21
InChIKey: MKHIWRPHVPOJRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 433.53, ALogP 4.2, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5cc(F)c(F)cc45)CC3)cc21
InChIKey: AXOOPBWOJVOGHK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 437.49, ALogP 3.95, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5cccc(F)c45)CC3)c(Cl)c21
InChIKey: UWMMCCDYCWFBFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 3.55 nM (pChEMBL 8.449999809265137)
Descriptors: MW 453.95, ALogP 4.47, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5cccc(F)c45)CC3)c(Cl)c21
InChIKey: JPZJTCUPRQKHCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillation proximity assay
Measurement: Ki = 4.25 nM (pChEMBL 8.369999885559082)
Descriptors: MW 467.97, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.5
Compound (SMILES): N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(c2ncnc3ccccc23)CC1
InChIKey: WPFXHVHQELNYAY-GOSISDBHSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2 by IMAP assay
Measurement: IC50 = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 429.45, ALogP 2.87, HBA 5, HBD 1, PSA 75.35, QED 0.69
Compound (SMILES): N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCN(c2ncnc3ccccc23)CC1
InChIKey: BPEYRVMEDMVKIU-XMMPIXPASA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2 by IMAP assay
Measurement: IC50 = 37826 nM (pChEMBL 4.420000076293945)
Descriptors: MW 437.55, ALogP 3.52, HBA 5, HBD 1, PSA 75.35, QED 0.52
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C/C=C/CC(F)(C(F)(F)F)C(F)(F)F
InChIKey: KYFXOCZNTKCWTE-IEPWSMHYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta-LBD in human U2OS cells transfected with Gal4-DBD assessed as inhibition of transactivation activity after 18 hrs by luciferase reporter gene assay
Measurement: IC50 < 4045.76 nM (pChEMBL 5.39300012588501)
Descriptors: MW 494.49, ALogP 7.15, HBA 2, HBD 2, PSA 40.46, QED 0.34
Compound (SMILES): COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)/C=C/CC(F)(F)C(F)(F)C(F)(F)F
InChIKey: QEMUNPYCULMNPI-CTMVVQSOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor-LBD in human U2OS cells transfected with Gal4-DBD assessed as inhibition of transactivation activity after 18 hrs by luciferase reporter gene assay
Measurement: IC50 < 9246.98 nM (pChEMBL 5.033999919891357)
Descriptors: MW 494.49, ALogP 7.06, HBA 2, HBD 1, PSA 29.46, QED 0.35
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)c2ccncc2)CC1
InChIKey: CFHDMDVEMQLPNZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 408.38, ALogP 3.41, HBA 4, HBD 2, PSA 83.56, QED 0.81
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)c2ccc(Cl)nc2)CC1
InChIKey: PYAOQYAMUPHLJZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 442.83, ALogP 4.06, HBA 4, HBD 2, PSA 83.56, QED 0.7
Compound (SMILES): COc1ccc(-c2nc3c(C)nc(N)nc3n([C@H]3CC[C@H](O)CC3)c2=O)cn1
InChIKey: FICWXAPOGIEJJR-JOCQHMNTSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT in human BT20 cells assessed as inhibition of S473 phosphorylation
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 382.42, ALogP 1.62, HBA 9, HBD 2, PSA 129.04, QED 0.7
Compound (SMILES): Cc1ccc(-c2nc3c(C)nc(N)nc3n(C3CCOCC3)c2=O)cn1
InChIKey: HGBAUBFPJYKLQG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT in human BT20 cells assessed as inhibition of S473 phosphorylation
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 352.4, ALogP 1.8, HBA 8, HBD 1, PSA 108.81, QED 0.75
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C(=O)OC(C)(C)C)cc2)Cc2ccccc2)c1
InChIKey: UNCKCLWHKSWYEP-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 564.71, ALogP 4.01, HBA 9, HBD 0, PSA 102.56, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cn(C[Si](C)(C)C)nn2)CCCCC1
InChIKey: ZMXVFQQEYSIUTL-FCHUYYIVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 493.68
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cn(C34CC5CC(CC(C5)C3)C4)nn2)CCCCC1
InChIKey: PLFRHQJOEZNBAR-OUXIBTGWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 541.69, ALogP 4.34, HBA 6, HBD 3, PSA 92.07, QED 0.44
Compound (SMILES): CC1(C)CCc2c(-c3ccco3)nc3sc4c(NCCN5CCOCC5)ncnc4c3c2C1
InChIKey: BNUQRBLZFCEYSG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A4 expressed in yeast
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 463.61, ALogP 4.76, HBA 8, HBD 1, PSA 76.31, QED 0.46
Compound (SMILES): CC1(C)CCc2c(-c3ccoc3)nc3sc4c(NCCN5CCOCC5)ncnc4c3c2C1
InChIKey: DIQPQAKBMJIODR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D3 expressed in yeast
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 463.61, ALogP 4.76, HBA 8, HBD 1, PSA 76.31, QED 0.46
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(C#N)c3)CC2)ncc1Br
InChIKey: JEJPESDHSKQOHF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 503.4, ALogP 5.47, HBA 7, HBD 1, PSA 97.86, QED 0.49
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cccc(C#N)c3)CC2)n1
InChIKey: QVRNTYAPNFTIDX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 424.51, ALogP 4.71, HBA 7, HBD 1, PSA 97.86, QED 0.63
Compound (SMILES): O=C(c1cccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1)N1CCOCC1
InChIKey: KJRJFCYUWPYYSW-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 573.72, ALogP 3.83, HBA 9, HBD 2, PSA 100.05, QED 0.31
Compound (SMILES): CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1-c1ccc(N)cc1
InChIKey: MHXFCHRVPMHKBV-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human full-length flag-tagged ACAT1 expressed in baculovirus infected insect cells after 10 mins
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 514.58, ALogP 4.44, HBA 9, HBD 1, PSA 108.39, QED 0.28
Compound (SMILES): CCCc1c(-c2nc(N3CCCC3)no2)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIKey: NBXLBDCDGRUOCF-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human full-length flag-tagged ACAT1 expressed in baculovirus infected insect cells after 10 mins
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 530.63, ALogP 4.62, HBA 10, HBD 0, PSA 98.23, QED 0.3
Compound (SMILES): Cc1nc(C)c(-c2nnc(SCCCN3CCC4(CCc5ccc(F)cc54)C3)n2C)s1
InChIKey: AEUDDHALUDWNEZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2L receptor expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 457.64, ALogP 4.77, HBA 7, HBD 0, PSA 46.84, QED 0.39
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2[C@@H]3CC[C@H]2C[C@@H](c2ccc(C(C)(C)C)cc2)C3)n1C
InChIKey: BIJSJQXDPUAQLO-UADZTWIMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 479.69, ALogP 5.97, HBA 7, HBD 0, PSA 59.98, QED 0.31
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc(CN3C(=O)CNS3(=O)=O)c2)n1
InChIKey: GUHKNYBIEWYMJN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluoroprobe binding assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 517.01, ALogP 3.64, HBA 6, HBD 3, PSA 125.43, QED 0.48
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CNc1ccc2c(=O)onc(C)c2c1)C(F)(F)F
InChIKey: ZVCDNODZUJDLPU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human recombinant progesterone receptor expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 468.45, ALogP 4.72, HBA 6, HBD 2, PSA 84.59, QED 0.49
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CNc1cccc2ccccc12)C(F)(F)F
InChIKey: ORZKYLGIGBLKSG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human recombinant progesterone receptor expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 435.46, ALogP 6.06, HBA 3, HBD 2, PSA 41.49, QED 0.44
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2CC1=CCC(=O)N(C(F)F)C1
InChIKey: GNBHWNYDHWBHQP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.38, ALogP 2.97, HBA 4, HBD 1, PSA 71.77, QED 0.62
Compound (SMILES): C[C@H](c1ccccc1)N1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2
InChIKey: IDPGDKXBQTZRGW-KBMWQNTOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 > 24383 nM (pChEMBL 4.61299991607666)
Descriptors: MW 350.46, ALogP 3.92, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): C[C@@H](c1ccccc1)N1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2
InChIKey: IDPGDKXBQTZRGW-RMYQPGKMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.46, ALogP 3.92, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): COc1cc(-c2ccccc2Cl)ccc1C(CN)Cc1ccc(OCCOc2c(Cl)cc(C)cc2Cl)cc1
InChIKey: RIINYUGVNAMTRL-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in plasma
Measurement: IC50 = 3622 nM (pChEMBL 5.440000057220459)
Descriptors: MW 570.94, ALogP 8.37, HBA 4, HBD 1, PSA 53.71, QED 0.18
Compound (SMILES): CCOc1ccccc1Cn1c(=O)oc2ccc(C)cc21
InChIKey: VASHQEUCSDUGFP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.33, ALogP 3.35, HBA 4, HBD 0, PSA 44.37, QED 0.74
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)[C@H]3C[C@@H](N)C[C@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CMHQSZGZHCBTQY-VYUYYQKWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 530.48, ALogP 5.67, HBA 3, HBD 1, PSA 55.56, QED 0.52
Compound (SMILES): CC(C)=CCC[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1Cc3c([nH]c4ccccc34)[C@@]12C
InChIKey: XOLHQUYGSUGTQA-DFGZTGKASA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 expressed in CHO cells assessed as inhibition of LPI-mediated beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.63, ALogP 6.92, HBA 1, HBD 2, PSA 36.02, QED 0.53
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3CCN(Cc3ccccc3F)C2=O)CC1
InChIKey: RSBVKZRTPBAMAK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human recombinant histamine H3 receptor assessed as effect on [35S]GTPgammaS binding
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 435.54, ALogP 4.69, HBA 4, HBD 0, PSA 37.71, QED 0.58
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3CCN(Cc3cccc(F)c3)C2=O)CC1
InChIKey: YWRUWMBYWLUSJM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human recombinant histamine H3 receptor assessed as effect on [35S]GTPgammaS binding
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 435.54, ALogP 4.69, HBA 4, HBD 0, PSA 37.71, QED 0.58
Compound (SMILES): Clc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3ccsc3)nc2c1
InChIKey: DUVQVRXNQLSYLB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.82, ALogP 6.71, HBA 3, HBD 1, PSA 24.92, QED 0.33
Compound (SMILES): CCOc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3ccsc3)nc2c1
InChIKey: IPKVFQNNIKJJLC-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 467.43, ALogP 6.46, HBA 4, HBD 1, PSA 34.15, QED 0.3
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5cc(F)c(F)cc45)CC3)cc21
InChIKey: BPPQBAPLPIUPNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 7.91 nM (pChEMBL 8.100000381469727)
Descriptors: MW 451.52, ALogP 4.34, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5c4CCC5)CC3)cc21
InChIKey: LJMGIPGFTXPVTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 3.16 nM (pChEMBL 8.5)
Descriptors: MW 391.52, ALogP 3.01, HBA 4, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): O=C1NCc2cc(Cl)c(OCCCN3CCN(c4cccc5ccccc45)CC3)cc21
InChIKey: CNFSPPDVZAYHDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 435.95, ALogP 4.33, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): O=C1NCc2cc(Cl)c(OCCCCN3CCN(c4cccc5ccccc45)CC3)cc21
InChIKey: OHGZIKVFWPQXNG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 9.31 nM (pChEMBL 8.029999732971191)
Descriptors: MW 449.98, ALogP 4.72, HBA 4, HBD 1, PSA 44.81, QED 0.53
Compound (SMILES): N#Cc1cc(F)cc(N2CCc3oc(-c4ccccn4)nc3C2)c1
InChIKey: SCDOWBCOOBTCSY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-MPEP from mGluR5 in rat cortical membranes
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 320.33, ALogP 3.31, HBA 5, HBD 0, PSA 65.95, QED 0.72
Compound (SMILES): N[C@H](Cc1cc(F)cc(F)c1)C(=O)N1CCN(c2ncnc3ccccc23)CC1
InChIKey: NVNIQKOLISHGOO-GOSISDBHSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2 by IMAP assay
Measurement: IC50 = 5027 nM (pChEMBL 5.300000190734863)
Descriptors: MW 397.43, ALogP 2.13, HBA 5, HBD 1, PSA 75.35, QED 0.73
Compound (SMILES): COc1cc(C[C@@H](N)C(=O)N2CCN(c3ncnc4ccccc34)CC2)cc(OC)c1
InChIKey: ZYXDZOGHPMBENZ-HXUWFJFHSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2 by IMAP assay
Measurement: IC50 = 4951 nM (pChEMBL 5.300000190734863)
Descriptors: MW 421.5, ALogP 1.87, HBA 7, HBD 1, PSA 93.81, QED 0.65
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(F)cc4)CC3)c12
InChIKey: NROLMFHMWLAKRA-MRXNPFEDSA-N
Target: Proline-rich AKT1 substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96B36
Assay: Inhibition of PRAS40 phosphorylation at Thr246 in human LNCaP cells after 1.5 hrs
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 382.44, ALogP 1.62, HBA 5, HBD 2, PSA 91.14, QED 0.72
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(C(=O)[C@H](N)C4Cc5ccccc5C4)CC3)c12
InChIKey: ZKLRNDJLDZGUSJ-LJQANCHMSA-N
Target: Proline-rich AKT1 substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96B36
Assay: Inhibition of PRAS40 phosphorylation at Thr246 in human LNCaP cells after 1.5 hrs
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 390.49, ALogP 1.66, HBA 5, HBD 2, PSA 91.14, QED 0.71