lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)COC(=O)N[C@H](C(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)ccc(OC(C)C(=O)O)c1F)C(C)C
InChIKey: DWKJSANEXFKFAV-OREDKOAVSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 744.82, ALogP 4.82, HBA 7, HBD 4, PSA 163.37, QED 0.17
Compound (SMILES): Cn1cncc1C(OCc1cnc(O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: ZTECIVPBVZJKDW-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: inhibitory concentration needed to to reduce the bovine GGTase-catalyzed incorporation of [3H]-FPP into a biotin-linked K-ras (B) decapeptide
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 430.89, ALogP 5.02, HBA 6, HBD 1, PSA 83.96, QED 0.46
Compound (SMILES): Cn1cncc1C(OCc1cn(CC#N)c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: HOZRKIFTGIPXPR-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: inhibitory concentration needed to to reduce the bovine GGTase-catalyzed incorporation of [3H]-FPP into a biotin-linked K-ras (B) decapeptide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.93, ALogP 4.6, HBA 7, HBD 0, PSA 96.63, QED 0.39
Compound (SMILES): Cn1cncc1C(OCc1cn(Cc2cccc(C#N)c2)c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: XLADCPZMAAXJBZ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: inhibitory concentration needed to to reduce the bovine GGTase-catalyzed incorporation of [3H]-FPP into a biotin-linked K-ras (B) decapeptide
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 546.03, ALogP 6, HBA 7, HBD 0, PSA 96.63, QED 0.24
Compound (SMILES): Cn1cncc1C(OCc1cn(C)c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: OWIMVCPAUUXHEZ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: inhibitory concentration needed to to reduce the bovine GGTase-catalyzed incorporation of [3H]-FPP into a biotin-linked K-ras (B) decapeptide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.92, ALogP 4.62, HBA 6, HBD 0, PSA 72.84, QED 0.43
Compound (SMILES): Cn1cncc1C(OCc1cn(Cc2ccccc2C#N)c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: AVUINSKBUODDHF-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: inhibitory concentration needed to to reduce the bovine GGTase-catalyzed incorporation of [3H]-FPP into a biotin-linked K-ras (B) decapeptide
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 546.03, ALogP 6, HBA 7, HBD 0, PSA 96.63, QED 0.24
Compound (SMILES): Cn1cncc1C(OCc1cn(Cc2cccnc2Br)c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: BRLZCDTWHIVOEV-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: inhibitory concentration needed to to reduce the bovine GGTase-catalyzed incorporation of [3H]-FPP into a biotin-linked K-ras (B) decapeptide
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 600.9, ALogP 6.29, HBA 7, HBD 0, PSA 85.73, QED 0.2
Compound (SMILES): Cn1cncc1C(OCc1cn(Cc2ccc(C#N)cc2)c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: ARZZQBHVZBOAQB-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of [3H]FPP incorporation into biotin-linked K-ras decapeptide (CVLL) by bovine geranylgeranyltransferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.03, ALogP 6, HBA 7, HBD 0, PSA 96.63, QED 0.24
Compound (SMILES): Cn1cncc1C(OCc1cn(Cc2cccc(F)c2)c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: ACLAJGXZPMTKKQ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: inhibitory concentration needed to to reduce the bovine GGTase-catalyzed incorporation of [3H]-FPP into a biotin-linked K-ras (B) decapeptide
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 539.01, ALogP 6.27, HBA 6, HBD 0, PSA 72.84, QED 0.23
Compound (SMILES): Cn1cncc1C(OCc1c(-c2cccc(Cl)c2)cc(C#N)n(C)c1=O)c1ccc(C#N)cc1
InChIKey: MVEQWLJJQYFYPG-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: inhibitory concentration needed to to reduce the bovine GGTase-catalyzed incorporation of [3H]-FPP into a biotin-linked K-ras (B) decapeptide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.93, ALogP 4.49, HBA 7, HBD 0, PSA 96.63, QED 0.41
Compound (SMILES): Cn1cncc1C(OCc1cn(Cc2cccc(Cl)c2)c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: ZNCWTFCMFYQTSV-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: inhibitory concentration needed to to reduce the bovine GGTase-catalyzed incorporation of [3H]-FPP into a biotin-linked K-ras (B) decapeptide
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 555.47, ALogP 6.78, HBA 6, HBD 0, PSA 72.84, QED 0.21
Compound (SMILES): Fc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: FSSDAFCFDRVHKW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 6.42 nM (pChEMBL 8.1899995803833)
Descriptors: MW 286.32, ALogP 3.63, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): Fc1ncc(C2CC3CCC2N3)cc1-c1ccc(Cl)cc1
InChIKey: UQPRWQKVHVBIQE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 3.99 nM (pChEMBL 8.399999618530273)
Descriptors: MW 302.78, ALogP 4.15, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: VYBKMQYOOUBJRG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced response after 2 to 6 days by two electrode voltage clamp assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 313.33, ALogP 3.4, HBA 4, HBD 1, PSA 68.06, QED 0.54
Compound (SMILES): Cn1cncc1C(OCc1cn(Cc2cccc(C#N)c2)c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: XLADCPZMAAXJBZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Reduced farnesylation of H-ras transformed NIH3T3 cells
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 546.03, ALogP 6, HBA 7, HBD 0, PSA 96.63, QED 0.24
Compound (SMILES): Cn1cncc1C(OCc1cn(Cc2cccc(F)c2)c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: ACLAJGXZPMTKKQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Reduced farnesylation of H-ras transformed NIH3T3 cells
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 539.01, ALogP 6.27, HBA 6, HBD 0, PSA 72.84, QED 0.23
Compound (SMILES): Cn1cncc1C(OCc1c(-c2cccc(Cl)c2)cc(C#N)n(C)c1=O)c1ccc(C#N)cc1
InChIKey: MVEQWLJJQYFYPG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Reduced farnesylation of H-ras transformed NIH3T3 cells
Measurement: EC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 469.93, ALogP 4.49, HBA 7, HBD 0, PSA 96.63, QED 0.41
Compound (SMILES): Cn1cncc1C(OCc1cn(Cc2cccc(Cl)c2)c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: ZNCWTFCMFYQTSV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Reduced farnesylation of H-ras transformed NIH3T3 cells
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 555.47, ALogP 6.78, HBA 6, HBD 0, PSA 72.84, QED 0.21
Compound (SMILES): COCc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC(C)C
InChIKey: NBLBCGUCPBXKOV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 0.23, HBA 6, HBD 1, PSA 81.91, QED 0.86
Compound (SMILES): CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIKey: VSJKWCGYPAHWDS-HXUWFJFHSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 348.36, ALogP 2.08, HBA 6, HBD 1, PSA 81.42, QED 0.53
Compound (SMILES): CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O
InChIKey: ZBVKEHDGYSLCCC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.45, ALogP 4.61, HBA 3, HBD 1, PSA 71.44, QED 0.55
Compound (SMILES): Sc1nc2cc(Cl)ccc2[nH]1
InChIKey: ZZIHEYOZBRPWMB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 184.65, ALogP 2.5, HBA 2, HBD 2, PSA 28.68, QED 0.61
Compound (SMILES): NCCNCCN
InChIKey: RPNUMPOLZDHAAY-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 103.17, ALogP -1.51, HBA 3, HBD 3, PSA 64.07, QED 0.38
Compound (SMILES): CCO/C(O)=C1\CN2CC(CCC2COCc2ccccc2)C1=O
InChIKey: QIXOXAUNCKVBGL-HTXNQAPBSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity of compound was determined towards human Muscarinic acetylcholine receptor M5 using [3H]QNB radioligand
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 331.41, ALogP 2.67, HBA 5, HBD 1, PSA 59, QED 0.64
Compound (SMILES): Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C
InChIKey: XGOYIMQSIKSOBS-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of fluorescein-labelled probe from wild type human His-tagged STING cytoplasmic domain (155 to 341 residues) by time-resolved FRET-based competition binding assay
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 282.3, ALogP 3.19, HBA 3, HBD 1, PSA 67.51, QED 0.73
Compound (SMILES): Cc1c(O)c(=O)ccn1C
InChIKey: TZXKOCQBRNJULO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 139.15, ALogP 0.4, HBA 3, HBD 1, PSA 42.23, QED 0.56
Compound (SMILES): Cc1nc(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: PNFZSRRRZNXSMF-WUKNDPDISA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity against recombinant human P2X purinoceptor 4 (P2X4)
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 511.38, ALogP 1.43, HBA 11, HBD 5, PSA 250.41, QED 0.15
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
InChIKey: LZNWYQJJBLGYLT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 337.38, ALogP 1.64, HBA 6, HBD 2, PSA 99.6, QED 0.87
Compound (SMILES): Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: XYBQYEJAMIDMPT-WUKNDPDISA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Inhibition of 10 nM 2-MeS-ADP-stimulated phospholipase C in turkey erythrocyte membranes using [3H]inositol
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 511.38, ALogP 1.43, HBA 11, HBD 5, PSA 250.41, QED 0.15
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2
InChIKey: HOKDBMAJZXIPGC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 322.48, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1
InChIKey: DGWXOLHKVGDQLN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 251.29, ALogP 2, HBA 7, HBD 2, PSA 116.48, QED 0.79
Compound (SMILES): O=C(N[C@@H]1CNCCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-ZZWBGTBQSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): CN1C2CCC1C(NC(=O)c1ccc(O)cc1)C(OC(=O)c1cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c1)C2
InChIKey: DWBQHQGWEQXPKL-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 576.56, ALogP 2.63, HBA 10, HBD 6, PSA 193.93, QED 0.18
Compound (SMILES): O=C(NC1CN2CCC(CC2)C1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: MGQDMSJZRRHMFT-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 576.56, ALogP 2.49, HBA 10, HBD 6, PSA 193.93, QED 0.18
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](CN1CCCC1)c1cccc(OCC(=O)O)c1
InChIKey: JKYJSFISYHSNOE-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 465.38, ALogP 4.29, HBA 4, HBD 1, PSA 70.08, QED 0.6
Compound (SMILES): O=C(NC1C2CC(C3CCCC32)C1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: SSMSJTVEHMWTFZ-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 587.58, ALogP 3.83, HBA 9, HBD 6, PSA 190.69, QED 0.17
Compound (SMILES): NCCCNCCSP(=O)(O)O
InChIKey: JKOQGQFVAUAYPM-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.23, ALogP -0.25, HBA 4, HBD 4, PSA 95.58, QED 0.34
Compound (SMILES): CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
InChIKey: UIEATEWHFDRYRU-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of calcium current (ICaL) measured using whole-cell patch clamp experiments in isolated guinea pig ventricular myocytes
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 366.55, ALogP 4.83, HBA 3, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: WTDRDQBEARUVNC-LURJTMIESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 197.19, ALogP 0.05, HBA 4, HBD 4, PSA 103.78, QED 0.51
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1.[Na+]
InChIKey: AZZMGZXNTDTSME-JUZDKLSSSA-M
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 = 10000 nM (pChEMBL 5)
Descriptors: MW 455.47, ALogP -0.62, HBA 11, HBD 3, PSA 173.51, QED 0.21
Compound (SMILES): O=C(NC1C2CCC(C2)C1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: GQCWIZZVARXZGR-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 547.52, ALogP 3.19, HBA 9, HBD 6, PSA 190.69, QED 0.19
Compound (SMILES): c1cncc(N2CCCNCC2)c1
InChIKey: JBOVXXZNZSULJJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 177.25, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
InChIKey: PYGWGZALEOIKDF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 isolate R8 reverse transcriptase after 90 mins
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 435.29, ALogP 4.72, HBA 7, HBD 2, PSA 120.64, QED 0.61
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIKey: SSQJFGMEZBFMNV-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 386.58, ALogP 6.22, HBA 3, HBD 2, PSA 49.69, QED 0.43
Compound (SMILES): CS(=O)(=O)c1c(F)cccc1NCC1=NCCN1
InChIKey: FFVMPJRYEFKURT-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist potency at Alpha-2A adrenergic receptor expressed in CHO cells
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 271.32, ALogP 0.64, HBA 5, HBD 2, PSA 70.56, QED 0.84
Compound (SMILES): Cc1ccc(S(C)(=O)=O)c(NCC2=NCCN2)c1
InChIKey: NIILDWZATWLEEZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist potency at Alpha-2A stably expressed in CHO cells.
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 267.35, ALogP 0.81, HBA 5, HBD 2, PSA 70.56, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(C(F)(F)F)cc1NCC1=NCCN1
InChIKey: NEAKCLFZBLSGMR-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist potency at Alpha-2A stably expressed in CHO cells.
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 321.32, ALogP 1.52, HBA 5, HBD 2, PSA 70.56, QED 0.88
Compound (SMILES): CSc1ccc(C)cc1NCC1=NCCN1
InChIKey: ZVVQFUFKMNLNCB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist potency at Alpha-2A stably expressed in CHO cells.
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 235.36, ALogP 2.13, HBA 4, HBD 2, PSA 36.42, QED 0.78
Compound (SMILES): CS(=O)(=O)c1cc(Cl)ccc1NCC1=NCCN1
InChIKey: RNPCNKHTEISXAL-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist potency at Alpha-2A stably expressed in CHO cells.
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 287.77, ALogP 1.16, HBA 5, HBD 2, PSA 70.56, QED 0.87
Compound (SMILES): O=S1(=O)CCCc2cccc(NCC3=NCCN3)c21
InChIKey: WAXAHQBOIDNYSY-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist potency at Alpha-2A stably expressed in CHO cells.
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 279.37, ALogP 0.82, HBA 5, HBD 2, PSA 70.56, QED 0.86
Compound (SMILES): CS(=O)(=O)c1ccc(Cl)cc1NCC1=NCCN1
InChIKey: VFLQPKLTPYIDEK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist potency at Alpha-2A stably expressed in CHO cells.
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 287.77, ALogP 1.16, HBA 5, HBD 2, PSA 70.56, QED 0.87
Compound (SMILES): CSc1ccc(Cl)cc1NCC1=NCCN1
InChIKey: ZHDIISZEXUGDAJ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist potency at Alpha-2A stably expressed in CHO cells.
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 255.77, ALogP 2.48, HBA 4, HBD 2, PSA 36.42, QED 0.81
Compound (SMILES): CSc1ccc(F)cc1NCC1=NCCN1
InChIKey: BCCMUPQZPVRDCD-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist potency at Alpha-2A stably expressed in CHO cells.
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 239.32, ALogP 1.96, HBA 4, HBD 2, PSA 36.42, QED 0.79
Compound (SMILES): CCS(=O)(=O)c1ccccc1NCC1=NCCN1
InChIKey: ZZCOHDYKTIEHEF-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist potency at Alpha-2A adrenergic receptor expressed in CHO cells
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 267.35, ALogP 0.89, HBA 5, HBD 2, PSA 70.56, QED 0.83
Compound (SMILES): COc1ccccc1NC(=O)Nc1nc(-c2cccnc2)nc2ccccc12
InChIKey: YRAFEJSZTVWUMD-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 371.4, ALogP 4.34, HBA 5, HBD 2, PSA 89.03, QED 0.56
Compound (SMILES): CS(=O)(=O)c1cccc(F)c1NCC1=NCCN1
InChIKey: FAINGUBYHMRNKU-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist potency at Alpha-2A stably expressed in CHO cells.
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 271.32, ALogP 0.64, HBA 5, HBD 2, PSA 70.56, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(F)cc1NCC1=NCCN1
InChIKey: YYHDOUOUAFMQDK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist potency at Alpha-2A stably expressed in CHO cells.
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 271.32, ALogP 0.64, HBA 5, HBD 2, PSA 70.56, QED 0.79
Compound (SMILES): COCc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC(C)C
InChIKey: NBLBCGUCPBXKOV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 0.23, HBA 6, HBD 1, PSA 81.91, QED 0.86
Compound (SMILES): CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O
InChIKey: ZBVKEHDGYSLCCC-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.45, ALogP 4.61, HBA 3, HBD 1, PSA 71.44, QED 0.55
Compound (SMILES): Sc1nc2cc(Cl)ccc2[nH]1
InChIKey: ZZIHEYOZBRPWMB-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 184.65, ALogP 2.5, HBA 2, HBD 2, PSA 28.68, QED 0.61
Compound (SMILES): Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C
InChIKey: XGOYIMQSIKSOBS-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Displacement of fluorescein-labelled probe from wild type mouse His-tagged STING cytoplasmic domain (155 to 341 residues) by time-resolved FRET-based competition binding assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 282.3, ALogP 3.19, HBA 3, HBD 1, PSA 67.51, QED 0.73
Compound (SMILES): Cc1c(O)c(=O)ccn1C
InChIKey: TZXKOCQBRNJULO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 139.15, ALogP 0.4, HBA 3, HBD 1, PSA 42.23, QED 0.56
Compound (SMILES): Cc1nc(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: PNFZSRRRZNXSMF-WUKNDPDISA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity against recombinant rat P2X purinoceptor 4 (P2X4) at 3 uM, expressed in Xenopus oocytes
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.38, ALogP 1.43, HBA 11, HBD 5, PSA 250.41, QED 0.15
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
InChIKey: LZNWYQJJBLGYLT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 337.38, ALogP 1.64, HBA 6, HBD 2, PSA 99.6, QED 0.87
Compound (SMILES): Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: XYBQYEJAMIDMPT-WUKNDPDISA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current incubated for 20 mins prior to ATP-induction by two-electrode voltage clamp assay
Measurement: IC50 = 96.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 511.38, ALogP 1.43, HBA 11, HBD 5, PSA 250.41, QED 0.15
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2
InChIKey: HOKDBMAJZXIPGC-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.48, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1
InChIKey: DGWXOLHKVGDQLN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 251.29, ALogP 2, HBA 7, HBD 2, PSA 116.48, QED 0.79
Compound (SMILES): O=C(N[C@@H]1CNCCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-ZZWBGTBQSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): CN1C2CCC1C(NC(=O)c1ccc(O)cc1)C(OC(=O)c1cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c1)C2
InChIKey: DWBQHQGWEQXPKL-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 576.56, ALogP 2.63, HBA 10, HBD 6, PSA 193.93, QED 0.18
Compound (SMILES): O=C(NC1CN2CCC(CC2)C1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: MGQDMSJZRRHMFT-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 576.56, ALogP 2.49, HBA 10, HBD 6, PSA 193.93, QED 0.18
Compound (SMILES): O=C(NC1C2CC(C3CCCC32)C1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: SSMSJTVEHMWTFZ-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 587.58, ALogP 3.83, HBA 9, HBD 6, PSA 190.69, QED 0.17
Compound (SMILES): NCCCNCCSP(=O)(O)O
InChIKey: JKOQGQFVAUAYPM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.23, ALogP -0.25, HBA 4, HBD 4, PSA 95.58, QED 0.34
Compound (SMILES): CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
InChIKey: UIEATEWHFDRYRU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG K channel
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 366.55, ALogP 4.83, HBA 3, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: WTDRDQBEARUVNC-LURJTMIESA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 197.19, ALogP 0.05, HBA 4, HBD 4, PSA 103.78, QED 0.51
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1.[Na+]
InChIKey: AZZMGZXNTDTSME-JUZDKLSSSA-M
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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 455.47, ALogP -0.62, HBA 11, HBD 3, PSA 173.51, QED 0.21
Compound (SMILES): CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O
InChIKey: WDEABJKSGGRCQA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 326.44, ALogP 3.52, HBA 3, HBD 1, PSA 54.37, QED 0.46
Compound (SMILES): O=C(NC1C2CCC(C2)C1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: GQCWIZZVARXZGR-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 547.52, ALogP 3.19, HBA 9, HBD 6, PSA 190.69, QED 0.19
Compound (SMILES): c1cncc(N2CCCNCC2)c1
InChIKey: JBOVXXZNZSULJJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 177.25, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
InChIKey: PYGWGZALEOIKDF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 isolate R8 reverse transcriptase K103N mutant after 90 mins by electrochemiluminescence analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 435.29, ALogP 4.72, HBA 7, HBD 2, PSA 120.64, QED 0.61
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIKey: SSQJFGMEZBFMNV-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 386.58, ALogP 6.22, HBA 3, HBD 2, PSA 49.69, QED 0.43
Compound (SMILES): CS(=O)(=O)c1c(F)cccc1NCC1=NCCN1
InChIKey: FFVMPJRYEFKURT-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist potency at Alpha-2C adrenergic receptor expressed in CHO cells
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 271.32, ALogP 0.64, HBA 5, HBD 2, PSA 70.56, QED 0.84
Compound (SMILES): Cc1ccc(S(C)(=O)=O)c(NCC2=NCCN2)c1
InChIKey: NIILDWZATWLEEZ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist potency at Alpha-2C adrenergic receptor assayed in CHO cells expressing human Alpha-2C adrenergic receptor
Measurement: EC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 267.35, ALogP 0.81, HBA 5, HBD 2, PSA 70.56, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(C(F)(F)F)cc1NCC1=NCCN1
InChIKey: NEAKCLFZBLSGMR-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist potency at Alpha-2C adrenergic receptor assayed in CHO cells expressing human Alpha-2C adrenergic receptor
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 321.32, ALogP 1.52, HBA 5, HBD 2, PSA 70.56, QED 0.88
Compound (SMILES): CSc1ccc(C)cc1NCC1=NCCN1
InChIKey: ZVVQFUFKMNLNCB-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist potency at Alpha-2C adrenergic receptor assayed in CHO cells expressing human Alpha-2C adrenergic receptor
Measurement: EC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 235.36, ALogP 2.13, HBA 4, HBD 2, PSA 36.42, QED 0.78
Compound (SMILES): CS(=O)(=O)c1cc(Cl)ccc1NCC1=NCCN1
InChIKey: RNPCNKHTEISXAL-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist potency at Alpha-2C adrenergic receptor assayed in CHO cells expressing human Alpha-2C adrenergic receptor
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 287.77, ALogP 1.16, HBA 5, HBD 2, PSA 70.56, QED 0.87
Compound (SMILES): O=S1(=O)CCCc2cccc(NCC3=NCCN3)c21
InChIKey: WAXAHQBOIDNYSY-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist potency at Alpha-2C adrenergic receptor assayed in CHO cells expressing human Alpha-2C adrenergic receptor
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 279.37, ALogP 0.82, HBA 5, HBD 2, PSA 70.56, QED 0.86
Compound (SMILES): CS(=O)(=O)c1ccc(Cl)cc1NCC1=NCCN1
InChIKey: VFLQPKLTPYIDEK-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist potency at Alpha-2C adrenergic receptor assayed in CHO cells expressing human Alpha-2C adrenergic receptor
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 287.77, ALogP 1.16, HBA 5, HBD 2, PSA 70.56, QED 0.87
Compound (SMILES): CSc1ccc(Cl)cc1NCC1=NCCN1
InChIKey: ZHDIISZEXUGDAJ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist potency at Alpha-2C adrenergic receptor assayed in CHO cells expressing human Alpha-2C adrenergic receptor
Measurement: EC50 = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 255.77, ALogP 2.48, HBA 4, HBD 2, PSA 36.42, QED 0.81
Compound (SMILES): CSc1ccc(F)cc1NCC1=NCCN1
InChIKey: BCCMUPQZPVRDCD-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist potency at Alpha-2C adrenergic receptor assayed in CHO cells expressing human Alpha-2C adrenergic receptor
Measurement: EC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 239.32, ALogP 1.96, HBA 4, HBD 2, PSA 36.42, QED 0.79
Compound (SMILES): CCS(=O)(=O)c1ccccc1NCC1=NCCN1
InChIKey: ZZCOHDYKTIEHEF-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist potency at Alpha-2C adrenergic receptor expressed in CHO cells
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 267.35, ALogP 0.89, HBA 5, HBD 2, PSA 70.56, QED 0.83
Compound (SMILES): COc1ccccc1NC(=O)Nc1nc(-c2cccnc2)nc2ccccc12
InChIKey: YRAFEJSZTVWUMD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 371.4, ALogP 4.34, HBA 5, HBD 2, PSA 89.03, QED 0.56
Compound (SMILES): CS(=O)(=O)c1cccc(F)c1NCC1=NCCN1
InChIKey: FAINGUBYHMRNKU-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist potency at Alpha-2C adrenergic receptor assayed in CHO cells expressing human Alpha-2C adrenergic receptor
Measurement: EC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 271.32, ALogP 0.64, HBA 5, HBD 2, PSA 70.56, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(F)cc1NCC1=NCCN1
InChIKey: YYHDOUOUAFMQDK-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist potency at Alpha-2C adrenergic receptor assayed in CHO cells expressing human Alpha-2C adrenergic receptor
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 271.32, ALogP 0.64, HBA 5, HBD 2, PSA 70.56, QED 0.79
Compound (SMILES): COCc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC(C)C
InChIKey: NBLBCGUCPBXKOV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.3, ALogP 0.23, HBA 6, HBD 1, PSA 81.91, QED 0.86
Compound (SMILES): CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O
InChIKey: ZBVKEHDGYSLCCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.45, ALogP 4.61, HBA 3, HBD 1, PSA 71.44, QED 0.55
Compound (SMILES): Sc1nc2cc(Cl)ccc2[nH]1
InChIKey: ZZIHEYOZBRPWMB-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 184.65, ALogP 2.5, HBA 2, HBD 2, PSA 28.68, QED 0.61
Compound (SMILES): Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C
InChIKey: XGOYIMQSIKSOBS-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of fluorescein-labelled probe from human cytoplasmic domain of STING G230A/R293Q double mutant (155 to 341 residues) by time-resolved FRET-based competition binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.3, ALogP 3.19, HBA 3, HBD 1, PSA 67.51, QED 0.73
Compound (SMILES): Cc1c(O)c(=O)ccn1C
InChIKey: TZXKOCQBRNJULO-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 139.15, ALogP 0.4, HBA 3, HBD 1, PSA 42.23, QED 0.56
Compound (SMILES): Cc1nc(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: PNFZSRRRZNXSMF-WUKNDPDISA-N
Target: P2X purinoceptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51578
Assay: Antagonist activity against recombinant rat P2X purinoceptor 5 (P2X5)
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 511.38, ALogP 1.43, HBA 11, HBD 5, PSA 250.41, QED 0.15
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
InChIKey: LZNWYQJJBLGYLT-UHFFFAOYSA-N
Target: Cytochrome P450 2J2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51589
Assay: Inhibition of human recombinant CYP2J2 assessed as reduction in astemizole O-demethylation by LC-MS/MS method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.38, ALogP 1.64, HBA 6, HBD 2, PSA 99.6, QED 0.87
Compound (SMILES): Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: XYBQYEJAMIDMPT-WUKNDPDISA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51576
Assay: Antagonist activity at mouse recombinant P2X1 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current incubated for 20 mins prior to ATP-induction by two-electrode voltage clamp assay
Measurement: IC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 511.38, ALogP 1.43, HBA 11, HBD 5, PSA 250.41, QED 0.15
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2
InChIKey: HOKDBMAJZXIPGC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.48, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1
InChIKey: DGWXOLHKVGDQLN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometric Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 14689.2 nM (pChEMBL 4.829999923706055)
Descriptors: MW 251.29, ALogP 2, HBA 7, HBD 2, PSA 116.48, QED 0.79
Compound (SMILES): O=C(N[C@@H]1CNCCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-ZZWBGTBQSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): CN1C2CCC1C(NC(=O)c1ccc(O)cc1)C(OC(=O)c1cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c1)C2
InChIKey: DWBQHQGWEQXPKL-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition Protein kinase C gamma
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 576.56, ALogP 2.63, HBA 10, HBD 6, PSA 193.93, QED 0.18
Compound (SMILES): O=C(NC1CN2CCC(CC2)C1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: MGQDMSJZRRHMFT-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition Protein kinase C gamma
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 576.56, ALogP 2.49, HBA 10, HBD 6, PSA 193.93, QED 0.18
Compound (SMILES): O=C(NC1C2CC(C3CCCC32)C1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: SSMSJTVEHMWTFZ-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition Protein kinase C gamma
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 587.58, ALogP 3.83, HBA 9, HBD 6, PSA 190.69, QED 0.17
Compound (SMILES): NCCCNCCSP(=O)(O)O
InChIKey: JKOQGQFVAUAYPM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.23, ALogP -0.25, HBA 4, HBD 4, PSA 95.58, QED 0.34
Compound (SMILES): CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
InChIKey: UIEATEWHFDRYRU-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel measured using whole-cell patch clamp in guinea pig ventricular myocytes
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 366.55, ALogP 4.83, HBA 3, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: WTDRDQBEARUVNC-LURJTMIESA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 197.19, ALogP 0.05, HBA 4, HBD 4, PSA 103.78, QED 0.51
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1.[Na+]
InChIKey: AZZMGZXNTDTSME-JUZDKLSSSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 455.47, ALogP -0.62, HBA 11, HBD 3, PSA 173.51, QED 0.21
Compound (SMILES): CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O
InChIKey: WDEABJKSGGRCQA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 326.44, ALogP 3.52, HBA 3, HBD 1, PSA 54.37, QED 0.46