lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)c(COCc2cc(/C=N/O)c(C)cc2C)cc1/C=N/O
InChIKey: CRYCJHITCIBMRL-VGENTYGXSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.42, ALogP 4.25, HBA 5, HBD 2, PSA 74.41, QED 0.47
Compound (SMILES): CCC(C)/C(C)=N/NC(=O)c1ccc(COc2ccc(Cl)c(C)c2)cc1
InChIKey: HFEXZRLJBODHGB-XQNSMLJCSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.9, ALogP 5.38, HBA 3, HBD 1, PSA 50.69, QED 0.52
Compound (SMILES): COc1ccc(/C=N\NS(=O)(=O)c2ccc(C)cc2)cc1COc1ccccc1[N+](=O)[O-]
InChIKey: KUFWUPARUJQZGE-UCQKPKSFSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 455.49, ALogP 3.8, HBA 7, HBD 1, PSA 120.13, QED 0.3
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2[nH]nc3c2CCCC3)cc1
InChIKey: WKKLZIQHOXPLLZ-LICLKQGHSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 282.35, ALogP 2.36, HBA 3, HBD 2, PSA 70.14, QED 0.67
Compound (SMILES): COc1cccc2cccc(/C=N/n3cnnc3)c12
InChIKey: VKTUBPXTETXFHM-CAOOACKPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 252.28, ALogP 2.32, HBA 5, HBD 0, PSA 52.3, QED 0.67
Compound (SMILES): CO/N=C(\C(=O)O)c1csc(NN=C(C)C)n1
InChIKey: BKURZXQSZHJBNN-QPEQYQDCSA-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 256.29, ALogP 1.39, HBA 7, HBD 2, PSA 96.17, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)/C=C/Nc2cccc([N+](=O)[O-])c2)o1
InChIKey: VGTLCPZHPWINDD-BQYQJAHWSA-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 272.26, ALogP 3.3, HBA 5, HBD 1, PSA 85.38, QED 0.39
Compound (SMILES): O=C(CNC(=O)c1ccncc1)N/N=C/c1cc(Br)ccc1OCc1ccccc1
InChIKey: GRTCXQNYBPLIMF-LGJNPRDNSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 467.32, ALogP 3.3, HBA 5, HBD 2, PSA 92.68, QED 0.39
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccc(Cl)cc3)c2)c(OC)c1
InChIKey: FRSZDEKUTBYYIR-AFUMVMLFSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 437.88, ALogP 4.37, HBA 5, HBD 2, PSA 89.02, QED 0.42
Compound (SMILES): Cc1ccc(/C=N/n2c(S)nnc2-c2ccccn2)o1
InChIKey: BUINOYVDIGSHRG-OVCLIPMQSA-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 285.33, ALogP 2.41, HBA 7, HBD 1, PSA 69.1, QED 0.59
Compound (SMILES): Oc1ccc(/C=N/Nc2nc(-c3cccnc3)nc3ccccc23)c(O)c1
InChIKey: JPHGCTKXUXOBSS-WSDLNYQXSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.37, ALogP 3.55, HBA 7, HBD 3, PSA 103.52, QED 0.38
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1[nH]ncc1Br
InChIKey: MBOYDUZSCSNUQL-WLRTZDKTSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 338.12, ALogP 1.84, HBA 5, HBD 2, PSA 113.28, QED 0.5
Compound (SMILES): CC(=N\NC(=O)c1cc(Br)ccc1O)/C(=N/O)C(=O)Nc1ccccc1
InChIKey: JQCLQIHEDBRKJF-ZDOLVNRDSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 419.24, ALogP 2.73, HBA 6, HBD 4, PSA 123.38, QED 0.34
Compound (SMILES): Cc1cc(C)nc(N/N=C/c2ccc(Cl)cc2)n1
InChIKey: RMZNUQAQSGKEDU-OVCLIPMQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.73, ALogP 3.19, HBA 4, HBD 1, PSA 50.17, QED 0.68
Compound (SMILES): CC(C)CCOc1ccc(/C=N/N2C(=O)CSC2=S)cc1
InChIKey: AHTPVCUAPFZWBT-CXUHLZMHSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.46, ALogP 3.31, HBA 5, HBD 0, PSA 41.9, QED 0.6
Compound (SMILES): CCOc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)NCC2CCCO2)cc1
InChIKey: JJXLKTYTTANDSW-BZZOAKBMSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 408.45, ALogP 3.68, HBA 6, HBD 2, PSA 93.29, QED 0.65
Compound (SMILES): Cc1cc(C)n(/N=C/c2ccc(C(C)C)cc2)c(=O)c1C#N
InChIKey: GVCSOAOUUKYUOS-RGVLZGJSSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 293.37, ALogP 3.34, HBA 4, HBD 0, PSA 58.15, QED 0.81
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1)c1cc(C23CC4CC(CC(C4)C2)C3)[nH]n1
InChIKey: UHZXNNGWPFNXKS-WSDLNYQXSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.45, ALogP 3.35, HBA 4, HBD 3, PSA 90.37, QED 0.57
Compound (SMILES): N#C/C(=C(\O)Nc1ccc(Cl)cc1)c1nc2ccccc2[nH]1
InChIKey: SVQHEDPZMDBTSL-FOWTUZBSSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 310.74, ALogP 4.08, HBA 4, HBD 3, PSA 84.73, QED 0.5
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCOCC2)cc1)c1ccc(O)cc1
InChIKey: YITUTHOOEGLGOT-CPNJWEJPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.37, ALogP 1.99, HBA 5, HBD 2, PSA 74.16, QED 0.67
Compound (SMILES): O=c1oc2ccccc2c(O)c1/C=N/c1ncccn1
InChIKey: VOKIKTVSIRYUOM-CAOOACKPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 267.24, ALogP 2.04, HBA 6, HBD 1, PSA 88.58, QED 0.57
Compound (SMILES): CC(C)CNC(=O)CC(=O)N/N=C/c1ccc(Br)cc1
InChIKey: KCEKHRFTPRTHOT-RQZCQDPDSA-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 340.22, ALogP 2.06, HBA 3, HBD 2, PSA 70.56, QED 0.47
Compound (SMILES): CCc1ccc2oc(-c3cc(/N=C/c4cccc(OC)c4O)ccc3O)nc2c1
InChIKey: IAHSRJQCARUBRI-ZMOGYAJESA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 388.42, ALogP 5.23, HBA 6, HBD 2, PSA 88.08, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1
InChIKey: PKDZQUMXYRFZLN-OQLLNIDSSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 330.33, ALogP 1.67, HBA 6, HBD 1, PSA 114.03, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)CO/N=C2/CCCc3nonc32)c(OC)c1
InChIKey: USILKFROFDWINJ-PDGQHHTCSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 346.34, ALogP 1.78, HBA 8, HBD 1, PSA 108.07, QED 0.79
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(=O)c1cccnc1
InChIKey: IMMIMBZRWLQRDQ-MEFGMAGPSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 461.48, ALogP 2, HBA 9, HBD 0, PSA 117.15, QED 0.23
Compound (SMILES): CC1=NNC(=O)C1CCC(=O)N/N=C/C(Br)=C/c1ccccc1
InChIKey: MHUOAYOZMGSCLN-LROCIMMESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.24, ALogP 2.43, HBA 4, HBD 2, PSA 82.92, QED 0.59
Compound (SMILES): Cc1cc(=O)n(Cc2ccc([N+](=O)[O-])cc2)c(/N=C/N(C)C)n1
InChIKey: UUGBTZPMWZCZAD-MHWRWJLKSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.33, ALogP 1.73, HBA 6, HBD 0, PSA 93.63, QED 0.36
Compound (SMILES): Cn1ncc([N+](=O)[O-])c1C(=O)N/N=C/c1cccc([N+](=O)[O-])c1
InChIKey: RDGWGPKADMPAKF-AWNIVKPZSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.25, ALogP 1, HBA 8, HBD 1, PSA 145.56, QED 0.49
Compound (SMILES): O/N=C/c1ccc(OCc2ccccc2)c(Cl)c1
InChIKey: DZNFKQMOUAEDRF-CXUHLZMHSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 261.71, ALogP 3.73, HBA 3, HBD 1, PSA 41.82, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)C1CCCC1
InChIKey: NGWMCIYRGKZDTH-KPKJPENVSA-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 251.24, ALogP 1.83, HBA 5, HBD 1, PSA 97.74, QED 0.5
Compound (SMILES): CNC(=S)N/N=C/c1cc(Br)cc(Br)c1O
InChIKey: KLONKKLSBDSLRJ-YIXHJXPBSA-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 367.07, ALogP 2.35, HBA 3, HBD 3, PSA 56.65, QED 0.43
Compound (SMILES): COC(=O)N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O
InChIKey: ITFKJUUVKOMWNW-NYYWCZLTSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 318.08, ALogP 1.75, HBA 6, HBD 2, PSA 114.06, QED 0.5
Compound (SMILES): O=[N+]([O-])c1cc(/C=N/N=C(/Nc2ccccn2)c2ccccn2)ccc1O
InChIKey: TVNOYDJNDJHVSN-CIAFOILYSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 362.35, ALogP 2.98, HBA 7, HBD 2, PSA 125.9, QED 0.31
Compound (SMILES): CCC/C(=N\c1ccc(N)cc1)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O
InChIKey: HYMFXVNMIAPJKO-HYARGMPZSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 358.44, ALogP 3.74, HBA 6, HBD 2, PSA 101.98, QED 0.47
Compound (SMILES): C=CC/N=C(/CC)C1=C(O)CCCC1=O
InChIKey: PHYRHOSDDHILKI-LCYFTJDESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 207.27, ALogP 2.59, HBA 3, HBD 1, PSA 49.66, QED 0.57
Compound (SMILES): CC1=NNC(=O)C1CCC(=O)N/N=C/c1ccc(Cl)cc1Cl
InChIKey: TWRBWNXIGNUIAF-REZTVBANSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.2, ALogP 2.35, HBA 4, HBD 2, PSA 82.92, QED 0.64
Compound (SMILES): COc1ccc(CC/N=C2\SCC(=O)N2Cc2ccccc2)cc1OC
InChIKey: AGPRFPNGIICXFS-MRCUWXFGSA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 370.47, ALogP 3.38, HBA 5, HBD 0, PSA 51.13, QED 0.75
Compound (SMILES): Cc1ccccc1/C=N/n1c(S)nnc1-c1ccccn1
InChIKey: KWFQXVIKEVLOST-LICLKQGHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.37, ALogP 2.82, HBA 6, HBD 1, PSA 55.96, QED 0.6
Compound (SMILES): COC(=O)N/N=C(\C)c1ccc2ccccc2c1OC(F)F
InChIKey: GFAICPIOKVFZEI-GIJQJNRQSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 308.28, ALogP 3.52, HBA 4, HBD 1, PSA 59.92, QED 0.69
Compound (SMILES): Cc1cccc(/C=N/c2ccc3c4c(cccc24)CC3)c1O
InChIKey: VGQROOFMJFFLIS-CIAFOILYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.36, ALogP 4.7, HBA 2, HBD 1, PSA 32.59, QED 0.68
Compound (SMILES): CN(C)c1ccc(/N=C/C=C2/N(C)c3ccccc3C2(C)C)cc1
InChIKey: JWYJYJWDFHHNRC-WOFUFUJRSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 319.45, ALogP 4.77, HBA 3, HBD 0, PSA 18.84, QED 0.76
Compound (SMILES): COc1cc(/C=N/n2c(S)nnc2COc2ccccc2)cc(OC)c1OC(C)=O
InChIKey: HLPVCJQRFDJRKM-SRZZPIQSSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 428.47, ALogP 2.97, HBA 10, HBD 1, PSA 97.06, QED 0.25
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cccs1
InChIKey: AMOTWAYDPSPDND-MDWZMJQESA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 275.29, ALogP 2.42, HBA 5, HBD 1, PSA 84.6, QED 0.53
Compound (SMILES): O=S(=O)(N/N=C\c1cccn1-c1ccccc1)c1ccc2ccccc2c1
InChIKey: MMXUPWAHEKPSNQ-JWGURIENSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.45, ALogP 3.94, HBA 4, HBD 1, PSA 63.46, QED 0.42
Compound (SMILES): Cn1nc(-c2ccccc2)c(/C=N/O)c1O
InChIKey: CFXGSIYPHVPXOA-KPKJPENVSA-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 217.23, ALogP 1.6, HBA 5, HBD 2, PSA 70.64, QED 0.46
Compound (SMILES): CCCCNC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)CC(C)(C)C1
InChIKey: ULKWGFZMADFFGV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.51, ALogP 3.66, HBA 5, HBD 1, PSA 83.55, QED 0.38
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccco2)c1CSc1ccccc1
InChIKey: YEDPXONTBBNJAE-DJKKODMXSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 410.42, ALogP 1.88, HBA 11, HBD 2, PSA 150.25, QED 0.26
Compound (SMILES): O=c1c(/C=N\NS(=O)(=O)c2ccccc2)coc2ccc(Cl)cc12
InChIKey: YEBBASQLMSFHSN-NVMNQCDNSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 362.79, ALogP 2.76, HBA 5, HBD 1, PSA 88.74, QED 0.57
Compound (SMILES): O=C(Cc1nnc(O)nc1O)N/N=C/c1ccccc1O
InChIKey: YZOUGHWZRRZIAN-AWNIVKPZSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.25, ALogP -0.32, HBA 8, HBD 4, PSA 140.82, QED 0.45
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1/C=N/N1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3
InChIKey: WSGKMUULFPGWHV-LGJNPRDNSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.44, ALogP 3.77, HBA 6, HBD 1, PSA 87.79, QED 0.4
Compound (SMILES): Nc1cc(Cl)nc(N/N=C/c2ccccc2[N+](=O)[O-])n1
InChIKey: LUKAPZZRMFXHBT-MKMNVTDBSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 292.69, ALogP 2.07, HBA 7, HBD 2, PSA 119.33, QED 0.39
Compound (SMILES): O=C(N/N=C/c1cccc2ccccc12)C(=O)N1CCCC1
InChIKey: FDXMQRNMJVMXBZ-LDADJPATSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.34, ALogP 1.91, HBA 3, HBD 1, PSA 61.77, QED 0.52
Compound (SMILES): C/C=C/C=N/NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIKey: PVPIOKBCVMUZJN-XHAYDFHMSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 436.33, ALogP 3.32, HBA 4, HBD 1, PSA 78.84, QED 0.53
Compound (SMILES): CCOc1cccc(-c2c(C(=O)N/N=C/c3ccoc3)nnn2-c2nonc2N)c1
InChIKey: GTSGYZQYICRSDD-AWQFTUOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 408.38, ALogP 1.66, HBA 11, HBD 2, PSA 159.48, QED 0.34
Compound (SMILES): CCNc1c(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c(=O)oc2ccccc12
InChIKey: HOZAXACJMHIHBJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 426.54, ALogP 5.07, HBA 5, HBD 2, PSA 88.41, QED 0.54
Compound (SMILES): CN(Cc1c(C(=O)N/N=C/c2cccnc2)nnn1-c1nonc1N)c1ccccc1
InChIKey: RBTZOOPTTBJGHR-SSDVNMTOSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 418.42, ALogP 1.03, HBA 11, HBD 2, PSA 153.24, QED 0.33
Compound (SMILES): Cc1cc(/C=N/CCCO)c(C)n1-c1cc(Cl)ccc1Cl
InChIKey: LPSMAXIPLZWUQQ-VXLYETTFSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 325.24, ALogP 4.2, HBA 3, HBD 1, PSA 37.52, QED 0.65
Compound (SMILES): Cc1ccc(-c2nnc(S)n2/N=C/c2sccc2C)cc1
InChIKey: RWNDBLPDJBCYPU-CXUHLZMHSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 314.44, ALogP 3.79, HBA 6, HBD 1, PSA 43.07, QED 0.59
Compound (SMILES): C=CCOc1cccc(/C=N/NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIKey: BATHLUZYMITNRZ-LQKURTRISA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 573.03, ALogP 4.48, HBA 8, HBD 1, PSA 140.44, QED 0.15
Compound (SMILES): COc1cc(/C=N/NC(=O)c2nonc2N)cc(OC)c1OC
InChIKey: WKQIQPPTGXQUKF-GIDUJCDVSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 321.29, ALogP 0.44, HBA 9, HBD 2, PSA 134.09, QED 0.58
Compound (SMILES): Cc1cs/c(=N\N=C\c2ccccc2)n1Cc1ccco1
InChIKey: XFOPZIQYPITAGT-IUMGADTDSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.38, ALogP 3.43, HBA 5, HBD 0, PSA 42.79, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C(\CCl)N2CCOCC2)cc1
InChIKey: ZWZJEKSNWPTMGB-FYWRMAATSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.81, ALogP 1.65, HBA 3, HBD 0, PSA 58.97, QED 0.48
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1cc2ccccc2o1
InChIKey: HJIMMCXABJUTFU-LICLKQGHSA-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 265.27, ALogP 2.59, HBA 4, HBD 1, PSA 67.49, QED 0.58
Compound (SMILES): CCN(/N=C/c1ccccc1)c1cc(=O)n(C)c(=O)[nH]1
InChIKey: CGOADLQFNQLZMB-XNTDXEJSSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 272.31, ALogP 0.93, HBA 5, HBD 1, PSA 70.46, QED 0.66
Compound (SMILES): CC(C)c1cc(C(=O)N/N=C/c2ccoc2)cs1
InChIKey: AQMZCJVCUCDRSJ-MKMNVTDBSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 262.33, ALogP 3.23, HBA 4, HBD 1, PSA 54.6, QED 0.68
Compound (SMILES): CCOC(=O)c1c2c(c(=S)n(-c3ccccc3)c1N)CCC2
InChIKey: MKORWELFCGDNJD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.41, ALogP 3.45, HBA 5, HBD 1, PSA 57.25, QED 0.7
Compound (SMILES): O=C(/C=N/O)Nc1ccc2sc3ccccc3c2c1
InChIKey: LVNLTLKEXZTLQO-OVCLIPMQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 270.31, ALogP 3.45, HBA 4, HBD 2, PSA 61.69, QED 0.43
Compound (SMILES): Oc1ccccc1/C=N/Nc1cc(N2CCCC2)nc(N2CCCC2)n1
InChIKey: DQKPHLGVAIUODJ-XSFVSMFZSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): C=CCn1c(CNc2ccccc2)nnc1SCC(=O)N/N=C/c1ccc(O)cc1O
InChIKey: BWYOVQFSHQJYFQ-FSJBWODESA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 438.51, ALogP 2.73, HBA 9, HBD 4, PSA 124.66, QED 0.17
Compound (SMILES): O=C(N/N=C/c1cccn1-c1ccc([N+](=O)[O-])cc1)C(O)c1ccccc1
InChIKey: QTGXLRKEBRDOFI-DEDYPNTBSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 364.36, ALogP 2.57, HBA 6, HBD 2, PSA 109.76, QED 0.4
Compound (SMILES): CCOC(=O)C/C(C)=N\Nc1nc(-c2ccccc2)cs1
InChIKey: CIZLWKCSMUFYNC-BOPFTXTBSA-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 303.39, ALogP 3.55, HBA 6, HBD 1, PSA 63.58, QED 0.5
Compound (SMILES): Cc1ccc(N2CC(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3)CC2=O)cc1
InChIKey: ZCMOGMGGCGXSIJ-RGVLZGJSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.38, ALogP 2.41, HBA 5, HBD 1, PSA 104.91, QED 0.5
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc(O)c2)cc1Cn1nc(C)c([N+](=O)[O-])c1C
InChIKey: MQELTYGQOILZIU-SSDVNMTOSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 423.43, ALogP 2.93, HBA 8, HBD 2, PSA 131.88, QED 0.34
Compound (SMILES): CN1CCN(/N=C/c2ccc(-c3ccccc3)cc2)CC1
InChIKey: FBPUSSTVPCEHJZ-XDJHFCHBSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 279.39, ALogP 2.93, HBA 3, HBD 0, PSA 18.84, QED 0.8
Compound (SMILES): CC(/C=C/c1ccccc1F)=N\NC(=O)c1cccc(F)c1
InChIKey: UYGSYNOLNYZJEQ-IIASEUIPSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 300.31, ALogP 3.78, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): O=C(O)COc1ccccc1/C=N/n1c(S)nnc1C1CCCCC1
InChIKey: ZPAMCJBQBJYJMO-VCHYOVAHSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 360.44, ALogP 2.96, HBA 7, HBD 2, PSA 89.6, QED 0.61
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)NC1CCCCC1
InChIKey: BSXQPEKUHKTOKI-MHWRWJLKSA-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 263.32, ALogP 2.79, HBA 2, HBD 2, PSA 53.49, QED 0.64
Compound (SMILES): Cc1cc(C)n(/N=C/c2ccco2)c(=O)c1C#N
InChIKey: DWVOZJJPKRMKDG-OVCLIPMQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 241.25, ALogP 1.81, HBA 5, HBD 0, PSA 71.29, QED 0.75
Compound (SMILES): CCOCCn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2cc(S(N)(=O)=O)ccc21
InChIKey: VAYAIIVZRNFOGO-LNVKXUELSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 473.53, ALogP 2.23, HBA 8, HBD 1, PSA 133.96, QED 0.34
Compound (SMILES): O=S(=O)(c1ccc(NC(=S)N/N=C/c2ccc(N3CCOCC3)cc2)cc1)N1CCOCC1
InChIKey: BKHVHXZYQFWWFF-HAVVHWLPSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 489.62, ALogP 1.86, HBA 7, HBD 2, PSA 95.5, QED 0.36
Compound (SMILES): Oc1ccc(/C=N/NC(=S)Nc2cccnc2)c(O)c1
InChIKey: HYPZVKZERUOBFB-VIZOYTHASA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 288.33, ALogP 1.81, HBA 5, HBD 4, PSA 89.77, QED 0.39
Compound (SMILES): C/C(=N\NC(=O)CNc1cccc(C(F)(F)F)c1)c1cccc(Br)c1
InChIKey: QXNOSYPDZMEVNN-FOKLQQMPSA-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 414.23, ALogP 4.42, HBA 3, HBD 2, PSA 53.49, QED 0.56
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3OC(C)C)nc3ccccc23)cc1CN1CCOCC1
InChIKey: ABHCIGLTCWZVCH-FMFFXOCNSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 538.65, ALogP 5.29, HBA 7, HBD 1, PSA 85.28, QED 0.23
Compound (SMILES): CO/C(O)=C(\C=N\c1cccc2ccccc12)[N+](=O)[O-]
InChIKey: KEDGGWMGBUFHMV-FYXBLBNSSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 272.26, ALogP 3.19, HBA 5, HBD 1, PSA 84.96, QED 0.4
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cc2cc(C)ccc2nc1O
InChIKey: UWKCHHNMDMXHHQ-CAPFRKAQSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.42, ALogP 3.67, HBA 7, HBD 2, PSA 101.24, QED 0.62
Compound (SMILES): Cc1ccc(/C=N/NC(=O)CSCc2ccc(Cl)cc2)cc1
InChIKey: UPEKHTCNHPKAAL-VXLYETTFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.86, ALogP 4.03, HBA 3, HBD 1, PSA 41.46, QED 0.64
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c(C)n1-c1ccc(F)cc1
InChIKey: OEERGFCLDPQQQF-FOKLQQMPSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 379.39, ALogP 3.73, HBA 5, HBD 1, PSA 64.85, QED 0.55
Compound (SMILES): O=C(N/N=C/c1ccco1)c1cc(-c2ccc(Cl)cc2)n[nH]1
InChIKey: PMGBUGDKHFONEX-RQZCQDPDSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 314.73, ALogP 3.09, HBA 4, HBD 2, PSA 83.28, QED 0.57
Compound (SMILES): Sc1nnc(C2CCCCC2)n1/N=C/c1c(Cl)cccc1Cl
InChIKey: JSYAVMINBADQCO-GIJQJNRQSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.29, ALogP 4.8, HBA 5, HBD 1, PSA 43.07, QED 0.63
Compound (SMILES): Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N/CC1CCCO1
InChIKey: WDMAQOAAIYXHRE-LICLKQGHSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 330.34, ALogP 2.39, HBA 7, HBD 1, PSA 102.78, QED 0.51
Compound (SMILES): C/C(=N\Nc1nc2c(s1)CCCC2)c1ccccc1.Cl
InChIKey: GUERAMKHLWQIEJ-SJDTYFKWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 271.39, ALogP 3.86, HBA 4, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1
InChIKey: BJNFZSHZTCWYOU-YAXRCOADSA-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 348.64, ALogP 4.07, HBA 3, HBD 2, PSA 63.55, QED 0.38
Compound (SMILES): Cc1ccc(/C=N/c2sc3c(c2C#N)CCCCC3)o1
InChIKey: LKJHUYQTJNIIFZ-VCHYOVAHSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 284.38, ALogP 4.54, HBA 4, HBD 0, PSA 49.29, QED 0.6
Compound (SMILES): COc1ccc(CSCC(=O)N/N=C/c2ccccc2O)cc1
InChIKey: GUZWKTOEQLXTFI-VCHYOVAHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.41, ALogP 2.78, HBA 5, HBD 2, PSA 70.92, QED 0.6
Compound (SMILES): Oc1nc(N/N=C/c2ccccc2)nc2ccccc12
InChIKey: RDXHDAKGBGQKFC-MHWRWJLKSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 264.29, ALogP 2.78, HBA 5, HBD 2, PSA 70.4, QED 0.56
Compound (SMILES): O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1cccs1
InChIKey: NZOQSAGPGVKKEP-MDWZMJQESA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 275.29, ALogP 2.42, HBA 5, HBD 1, PSA 84.6, QED 0.53
Compound (SMILES): C=C(C)CNC(=S)N/N=C(\C)c1ccc(Cl)s1
InChIKey: XFHNOWZSTIYADC-RIYZIHGNSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.84, ALogP 3.17, HBA 3, HBD 2, PSA 36.42, QED 0.39
Compound (SMILES): Cc1n[nH]c(NC=C2C(=O)CC(C)(C)CC2=O)c1-c1ccccc1
InChIKey: KTPBZQGFLGDNSX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.4, ALogP 3.64, HBA 4, HBD 2, PSA 74.85, QED 0.67
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)Cn2cncn2)c1O
InChIKey: LTLSMCTUUZSNMM-LNKIKWGQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 320.27, ALogP 0.05, HBA 9, HBD 2, PSA 144.77, QED 0.43
Compound (SMILES): CC(=O)N1CCC2(CC1)C/C(=N\NC(=S)Nc1ccccc1F)c1cc(O)ccc1O2
InChIKey: LVDPHUNEBVLPFQ-NCELDCMTSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.52, ALogP 3.39, HBA 5, HBD 3, PSA 86.19, QED 0.49
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=N/NC(=O)Cn3c4ccccc4c(=O)c4ccccc43)c2C)cc1
InChIKey: FISFZWCOEIHCKY-OCSSWDANSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 462.55, ALogP 5.02, HBA 5, HBD 1, PSA 68.39, QED 0.23