lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC1=NC(c2ccccc2)(c2ccccc2)C2=NCCCN12
InChIKey: UFWSJOVQEPTPNE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 290.37, ALogP 2.36, HBA 4, HBD 1, PSA 53.98, QED 0.92
Compound (SMILES): NC1=NC(c2ccccc2)(c2cccc(C(F)(F)F)c2)C2=NCCCN12
InChIKey: MVTVKWUNLOATLP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 358.37, ALogP 3.38, HBA 4, HBD 1, PSA 53.98, QED 0.89
Compound (SMILES): COc1cccc(C2(c3ccccc3)N=C(N)N3CCCN=C32)c1
InChIKey: XIYBKNUQOILLJU-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 320.4, ALogP 2.37, HBA 5, HBD 1, PSA 63.21, QED 0.94
Compound (SMILES): NC1=N[C@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cncnc3)c2)C2=NCCCN12
InChIKey: FYQZYBSHWLRFKL-JOCHJYFZSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 452.44, ALogP 3.72, HBA 7, HBD 1, PSA 88.99, QED 0.65
Compound (SMILES): CC(C)(C)c1cccc(C2(c3ccccc3)N=C(N)N3CCCN=C32)c1
InChIKey: ADMMMBVWAVNVKS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells co-expressing human wild type APP protein by ELISA
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 346.48, ALogP 3.66, HBA 4, HBD 1, PSA 53.98, QED 0.9
Compound (SMILES): NC1=NC(c2ccccc2)(c2cccc(Cc3ccccc3)c2)C2=NCCCN12
InChIKey: ZIPALACJMVBMLD-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET
Measurement: IC50 = 52500 nM (pChEMBL 4.28000020980835)
Descriptors: MW 380.5, ALogP 3.95, HBA 4, HBD 1, PSA 53.98, QED 0.74
Compound (SMILES): CCOc1ccc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N3CCCN=C32)cc1OCC
InChIKey: TWIURROXDBTAGU-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 473.55, ALogP 4.36, HBA 7, HBD 1, PSA 85.33, QED 0.52
Compound (SMILES): NC1=NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCN12
InChIKey: ZASDNILYUCOUST-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 455.42, ALogP 4.07, HBA 6, HBD 1, PSA 76.1, QED 0.48
Compound (SMILES): CCCN1CC[C@@H]2c3c(cccc3OC)CC[C@@H]21
InChIKey: HPUKPOAWHHZLIX-KBPBESRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against [3H]raclopride-labeled dopamine receptor D2 in rat striatum.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 245.37, ALogP 3.21, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): COc1ccc(Cc2cccc(C3(c4ccccc4)N=C(N)N4CCCN=C43)c2)cc1
InChIKey: ORUROHUFAQTTIX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 410.52, ALogP 3.96, HBA 5, HBD 1, PSA 63.21, QED 0.69
Compound (SMILES): NC1=N[C@@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cncnc3)c2)C2=NCCCN12
InChIKey: FYQZYBSHWLRFKL-QFIPXVFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells co-expressing human wild type APP protein by ELISA
Measurement: EC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 452.44, ALogP 3.72, HBA 7, HBD 1, PSA 88.99, QED 0.65
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N3CCCN=C32)cc1
InChIKey: PIONCLLNBJJWDA-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 415.47, ALogP 3.57, HBA 6, HBD 1, PSA 76.1, QED 0.66
Compound (SMILES): NC1=NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCCN12
InChIKey: AMHTVOUZASNVCQ-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 483.47, ALogP 4.85, HBA 6, HBD 1, PSA 76.1, QED 0.43
Compound (SMILES): Cc1c(-c2ccccc2)no[n+]1[O-]
InChIKey: KCAHXIURYHAUTE-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 176.18, ALogP 1.28, HBA 3, HBD 0, PSA 52.97, QED 0.61
Compound (SMILES): NC1=NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCN12
InChIKey: OPSMDCTXTURNQW-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 469.44, ALogP 4.46, HBA 6, HBD 1, PSA 76.1, QED 0.45
Compound (SMILES): [O-][n+]1onc(-c2ccccc2)c1CO
InChIKey: HSQJNPRERPSLPB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni TGR
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 192.17, ALogP 0.47, HBA 4, HBD 1, PSA 73.2, QED 0.7
Compound (SMILES): O=Cc1c(-c2ccccc2)no[n+]1[O-]
InChIKey: MNNADPGXJASGIU-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human recombinant GR after 15 mins in presence of NADPH
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 190.16, ALogP 0.79, HBA 4, HBD 0, PSA 70.04, QED 0.52
Compound (SMILES): C=CCN1CC[C@@H]2c3cccc(O)c3CC[C@@H]21
InChIKey: MHHLELSXRBTNRD-OCCSQVGLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for antagonistic activity against D2 receptor from rat striatum, used [3H]raclopride as radioligand
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 229.32, ALogP 2.68, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): NC1=NC(c2ccccc2)(c2cccc(Cc3ccc(F)cc3)c2)C2=NCCCN12
InChIKey: HNKINZGWDMPNGM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 398.49, ALogP 4.09, HBA 4, HBD 1, PSA 53.98, QED 0.72
Compound (SMILES): NC1=NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(Br)c2)C2=NCCCN12
InChIKey: RNTPFGORJAAXJQ-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET
Measurement: IC50 = 47400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 453.26, ALogP 4.02, HBA 5, HBD 1, PSA 63.21, QED 0.76
Compound (SMILES): C=CCN1CC[C@@H]2c3cccc(OC)c3CC[C@@H]21
InChIKey: ZRAGXRIXRXDXCR-HIFRSBDPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for antagonistic activity against D2 receptor from rat striatum, used [3H]raclopride as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 243.35, ALogP 2.99, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CCCc1cccc(C2(c3ccc(OC(F)(F)F)cc3)N=C(N)N3CCCN=C32)c1
InChIKey: UZPWRQOCXKHIDG-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET
Measurement: IC50 = 93700 nM (pChEMBL 4.03000020980835)
Descriptors: MW 416.45, ALogP 4.21, HBA 5, HBD 1, PSA 63.21, QED 0.79
Compound (SMILES): O=C(O)c1c(-c2ccccc2)no[n+]1[O-]
InChIKey: OSVBYKCDKUTGTN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni TGR
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 206.16, ALogP 0.67, HBA 4, HBD 1, PSA 90.27, QED 0.73
Compound (SMILES): NC1=NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(CCC3CC3)c2)C2=NCCCN12
InChIKey: HAEYOFDFQFNGQU-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 442.49, ALogP 4.6, HBA 5, HBD 1, PSA 63.21, QED 0.71
Compound (SMILES): O=C(c1cccs1)c1no[n+]([O-])c1C(=O)c1cccs1
InChIKey: RUQGCDMXFBOTMW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.32, ALogP 1.89, HBA 7, HBD 0, PSA 87.11, QED 0.54
Compound (SMILES): N#Cc1c(-c2cccc([N+](=O)[O-])c2)no[n+]1[O-]
InChIKey: IWEBKPZVXTZZBD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni TGR
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 232.16, ALogP 0.75, HBA 6, HBD 0, PSA 119.9, QED 0.43
Compound (SMILES): CCCN1CC[C@@H]2c3c(O)cccc3CC[C@@H]21
InChIKey: UVOXCNCVSFLEPX-STQMWFEESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against [3H]raclopride-labeled dopamine receptor D2 in rat striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 231.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N3CCCN=C32)cc1
InChIKey: LSPPQVUEXNMTCS-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET
Measurement: IC50 = 16180 nM (pChEMBL 4.789999961853027)
Descriptors: MW 398.47, ALogP 2.83, HBA 7, HBD 1, PSA 88.99, QED 0.73
Compound (SMILES): N#Cc1c(-c2cccc(C(F)(F)F)c2)no[n+]1[O-]
InChIKey: ABAGJANSRPEZOZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni TGR
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 255.16, ALogP 1.87, HBA 4, HBD 0, PSA 76.76, QED 0.73
Compound (SMILES): N#Cc1c(-c2ccc(F)c(Br)c2)no[n+]1[O-]
InChIKey: QWMCUYHUKBUHPQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni TGR
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 284.04, ALogP 1.75, HBA 4, HBD 0, PSA 76.76, QED 0.75
Compound (SMILES): NC1=N[C@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCN12
InChIKey: OPSMDCTXTURNQW-HSZRJFAPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin by FRET
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 469.44, ALogP 4.46, HBA 6, HBD 1, PSA 76.1, QED 0.45
Compound (SMILES): NC1=NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)/C2=N/CCCCCN12
InChIKey: UFMYOISPMQWRNH-SNCSUOKWSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 497.5, ALogP 5.24, HBA 6, HBD 1, PSA 76.1, QED 0.4
Compound (SMILES): N#Cc1c(-c2cccc(Br)c2)no[n+]1[O-]
InChIKey: HEWUYHLEGWWDBV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni TGR
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 266.05, ALogP 1.61, HBA 4, HBD 0, PSA 76.76, QED 0.73
Compound (SMILES): NC1=NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cncnc3)c2)C2=NCCCN12
InChIKey: FYQZYBSHWLRFKL-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET
Measurement: IC50 = 78700 nM (pChEMBL 4.099999904632568)
Descriptors: MW 452.44, ALogP 3.72, HBA 7, HBD 1, PSA 88.99, QED 0.65
Compound (SMILES): N#Cc1c(-c2cccc(Cl)c2)no[n+]1[O-]
InChIKey: ZKDXXWGDZXOWRP-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human recombinant GR after 15 mins in presence of NADPH
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 221.6, ALogP 1.5, HBA 4, HBD 0, PSA 76.76, QED 0.68
Compound (SMILES): O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1cnccn1
InChIKey: WVMAGODKUKYCTR-VIZOYTHASA-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 271.24, ALogP 1.15, HBA 6, HBD 1, PSA 110.38, QED 0.51
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cnccn1
InChIKey: VVRJCXDPEFMBRZ-VIZOYTHASA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 271.24, ALogP 1.15, HBA 6, HBD 1, PSA 110.38, QED 0.51
Compound (SMILES): O=C(O)c1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(Br)cc4)o3)C=C2c2ccccc2)cc1
InChIKey: PTNVXMRZJRXBHR-PGMHBOJBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO in cell-free system assessed as inhibition of LTB4 production after 10 mins by RP-HPLC assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 512.36, ALogP 6.88, HBA 3, HBD 1, PSA 70.75, QED 0.3
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3c(F)c(F)c(F)c(F)c3F)c2)c2ncn(CCCO)c2n1
InChIKey: PEJXCDRAJYTYFE-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 474.39, ALogP 4.05, HBA 7, HBD 2, PSA 99.65, QED 0.24
Compound (SMILES): Cc1ccc2c(Nc3cccc(C(F)(F)F)c3)nccc2c1Nc1ncccc1-c1ccncn1
InChIKey: CCUWZTRFTGLQCV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 472.47, ALogP 6.9, HBA 6, HBD 2, PSA 75.62, QED 0.29
Compound (SMILES): CNc1cc(-c2cccnc2Nc2c(C)ccc3c(Nc4ccc5sc(C)nc5c4)nccc23)ncn1
InChIKey: UPABYWZSQBEEII-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 504.62, ALogP 6.84, HBA 9, HBD 3, PSA 100.54, QED 0.23
Compound (SMILES): CNc1ncc2cc(-c3c(C)ccc4c(Nc5ccc(Cl)cc5)nccc34)ccc2n1
InChIKey: YYJKKZBMQNEKLK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 425.92, ALogP 6.59, HBA 5, HBD 2, PSA 62.73, QED 0.34
Compound (SMILES): O=C(N/N=C/c1ccccc1O)c1cnccn1
InChIKey: FNOAOFIHRVSHJT-VIZOYTHASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3'-processing activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 242.24, ALogP 0.95, HBA 5, HBD 2, PSA 87.47, QED 0.62
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3ccccc3C(F)(F)F)c2)c2ncn(CCCO)c2n1
InChIKey: WMURFPFUJHKKKM-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 452.44, ALogP 4.38, HBA 7, HBD 2, PSA 99.65, QED 0.43
Compound (SMILES): N#Cc1c(-c2ccc(C(F)(F)F)cc2)no[n+]1[O-]
InChIKey: FCLXEDQPMBMSSA-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human recombinant GR after 15 mins in presence of NADPH
Measurement: IC50 = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 255.16, ALogP 1.87, HBA 4, HBD 0, PSA 76.76, QED 0.73
Compound (SMILES): N#Cc1c(-c2ccc(F)cc2)no[n+]1[O-]
InChIKey: GXSQTUSGGZNZJD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni TGR
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 205.15, ALogP 0.99, HBA 4, HBD 0, PSA 76.76, QED 0.65
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNS(=O)(=O)NCCC
InChIKey: HJFRMCVRAXAGLS-QXMHVHEDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellar membrane after 90 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 388.66, ALogP 5.86, HBA 2, HBD 2, PSA 58.2, QED 0.2
Compound (SMILES): CNc1ncc2cc(-c3c(C)ccc4c(Nc5cc(C(C)(C)C)nn5C)nccc34)ccc2n1
InChIKey: MRKUZTPMEBRBGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 451.58, ALogP 5.97, HBA 7, HBD 2, PSA 80.55, QED 0.35
Compound (SMILES): Cc1cccc(C)c1-c1cccc(CNc2nc(C#N)nc3c2ncn3CCCO)c1
InChIKey: JLXADAQTDUOXEK-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 412.5, ALogP 3.98, HBA 7, HBD 2, PSA 99.65, QED 0.48
Compound (SMILES): CC(C)c1ccccc1-c1cccc(CNc2nc(C#N)nc3c2ncn3CCCO)c1
InChIKey: ICUVCOAXOLUVPJ-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 426.52, ALogP 4.48, HBA 7, HBD 2, PSA 99.65, QED 0.43
Compound (SMILES): COc1cc(-c2no[n+]([O-])c2C#N)cc(OC)c1OC
InChIKey: UYUFUMMZDCUJKO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni TGR
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 277.24, ALogP 0.87, HBA 7, HBD 0, PSA 104.45, QED 0.76
Compound (SMILES): COc1cccc(-c2no[n+]([O-])c2C#N)c1
InChIKey: CXGXQKRBPJCTCS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni TGR
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 217.18, ALogP 0.86, HBA 5, HBD 0, PSA 85.99, QED 0.7
Compound (SMILES): COc1ccc(-c2no[n+]([O-])c2C#N)cc1
InChIKey: RSJHJMLVLIXCST-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni TGR
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 217.18, ALogP 0.86, HBA 5, HBD 0, PSA 85.99, QED 0.7
Compound (SMILES): COC(=O)c1ccccc1-c1cccc(CNc2nc(C#N)nc3c2ncn3CCCO)c1
InChIKey: QGTQUYSJOJYZND-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.48, ALogP 3.15, HBA 9, HBD 2, PSA 125.95, QED 0.4
Compound (SMILES): Cc1ccc(-c2no[n+]([O-])c2C#N)cc1
InChIKey: WBPLAWYOUZCJBZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni TGR
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 201.19, ALogP 1.16, HBA 4, HBD 0, PSA 76.76, QED 0.65
Compound (SMILES): N#Cc1c(-c2ccc(O)cc2)no[n+]1[O-]
InChIKey: KBMPBDRRYNOIBB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni TGR
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 203.16, ALogP 0.55, HBA 5, HBD 1, PSA 96.99, QED 0.68
Compound (SMILES): Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc1ncccc1-c1ccncn1
InChIKey: KKUNUMXHGLIOMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 438.92, ALogP 6.54, HBA 6, HBD 2, PSA 75.62, QED 0.32
Compound (SMILES): CNc1cc(-c2cccnc2Nc2c(C)ccc3c(Nc4ccc(Cl)cc4)nccc23)ncn1
InChIKey: QLKGZBYGKCVLEX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 467.96, ALogP 6.58, HBA 7, HBD 3, PSA 87.65, QED 0.26
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3cccc(Cl)c3)c2)c2ncn(CCCO)c2n1
InChIKey: FJFFQTHSWQKVGL-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 418.89, ALogP 4.01, HBA 7, HBD 2, PSA 99.65, QED 0.47
Compound (SMILES): CC(C)Sc1sc(C(=O)O)c(-c2ccc(Cl)cc2)c1C#N
InChIKey: LZPDVGLUWXGLPV-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13493.21 nM (pChEMBL 4.869999885559082)
Descriptors: MW 337.85, ALogP 5.14, HBA 4, HBD 1, PSA 61.09, QED 0.78
Compound (SMILES): N#Cc1c(-c2ccco2)no[n+]1[O-]
InChIKey: HVNDNXAQURYIMM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni TGR
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 177.12, ALogP 0.44, HBA 5, HBD 0, PSA 89.9, QED 0.59
Compound (SMILES): CNc1ncc2cc(-c3c(C)ccc4c(Nc5ccc6c(c5)NC(=O)C6(C)C)nccc34)ccc2n1
InChIKey: YEUIDIRYOPOAPU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 474.57, ALogP 6.17, HBA 6, HBD 3, PSA 91.83, QED 0.29
Compound (SMILES): CNc1cc(-c2cccnc2Nc2c(C)ccc3c(Nc4ccc(C#N)cc4)nccc23)ncn1
InChIKey: APHYPLAMZNZIQK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 458.53, ALogP 5.8, HBA 8, HBD 3, PSA 111.44, QED 0.29
Compound (SMILES): N#Cc1c(-c2cccc(-c3no[n+]([O-])c3C#N)c2)no[n+]1[O-]
InChIKey: SMSDDAFMMQEAII-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni TGR
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 296.2, ALogP 0.01, HBA 8, HBD 0, PSA 153.52, QED 0.6
Compound (SMILES): COC(=O)c1ccc(-c2cccc(CNc3nc(C#N)nc4c3ncn4CCCO)c2)cc1
InChIKey: OIOIJMMTVPKSAG-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 442.48, ALogP 3.15, HBA 9, HBD 2, PSA 125.95, QED 0.4
Compound (SMILES): COc1ncc(-c2cccc(CNc3nc(C#N)nc4c3ncn4CCCO)c2)c(OC)n1
InChIKey: WOBONCKCLVZCRJ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 446.47, ALogP 2.17, HBA 11, HBD 2, PSA 143.89, QED 0.39
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3ccc4[nH]ccc4c3)c2)c2ncn(CCCO)c2n1
InChIKey: FTOKQFDENATBOZ-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 423.48, ALogP 3.84, HBA 7, HBD 3, PSA 115.44, QED 0.37
Compound (SMILES): C#Cc1cccc(Nc2nccc3c(Nc4ncccc4-c4cc(NC)ncn4)c(C)ccc23)c1
InChIKey: AAAXBDFZRXKRPL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 457.54, ALogP 5.91, HBA 7, HBD 3, PSA 87.65, QED 0.27
Compound (SMILES): CC(=O)Nc1cccc(-c2cccc(CNc3nc(C#N)nc4c3ncn4CCCO)c2)c1
InChIKey: XEUCGJSDYZAWTF-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 441.5, ALogP 3.32, HBA 8, HBD 3, PSA 128.75, QED 0.38
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3ccc4cc[nH]c4c3)c2)c2ncn(CCCO)c2n1
InChIKey: BFJRLYQUSWBFAL-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 423.48, ALogP 3.84, HBA 7, HBD 3, PSA 115.44, QED 0.37
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3cc4ccccc4n3S(=O)(=O)c3ccccc3)c2)c2ncn(CCCO)c2n1
InChIKey: ZEWQIKYLLVIMRU-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 563.64, ALogP 4.55, HBA 10, HBD 2, PSA 138.72, QED 0.26
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)c2)c2ncn(CCCO)c2n1
InChIKey: YHCGAXHFXYZFLP-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 563.64, ALogP 4.55, HBA 10, HBD 2, PSA 138.72, QED 0.26
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2cnccn2)cc1
InChIKey: HZKMQOSQJCPWQD-YBFXNURJSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.36, ALogP 2.09, HBA 5, HBD 1, PSA 70.48, QED 0.65
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3ccccc3Cl)c2)c2ncn(CCCO)c2n1
InChIKey: XYAHYQSBQKSLBR-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.89, ALogP 4.01, HBA 7, HBD 2, PSA 99.65, QED 0.47
Compound (SMILES): CCCSC1=C(C=O)CCc2c1sc1nc3n(c(=O)c21)CCCCC3
InChIKey: NPTZOAKVKKFTTK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activity at human recombinant ERbeta by fluorescence polarization assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.53, ALogP 4.18, HBA 6, HBD 0, PSA 51.96, QED 0.75
Compound (SMILES): O=c1c2c3c(sc2nc2n1CCCCC2)CCCC3
InChIKey: NNKREBHGPQQYOG-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 274.39, ALogP 3.06, HBA 4, HBD 0, PSA 34.89, QED 0.74
Compound (SMILES): Cc1cnc(Nc2ccccc2F)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1
InChIKey: JBFYCFLBEYQHNC-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 after 10 mins by spectrophotometric coupled-enzyme assay
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 431.47, ALogP 4.13, HBA 5, HBD 4, PSA 102.93, QED 0.35
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccc(CCC(=O)O)cc1
InChIKey: PPLVDBKGJPKXLH-HSZRJFAPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 421.54, ALogP 4.21, HBA 4, HBD 3, PSA 78.79, QED 0.43
Compound (SMILES): O=CC1=C(SC2CCCCC2)c2sc3nc4n(c(=O)c3c2CC1)CCCCC4
InChIKey: NWAPSCLFPKXCMK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activity at human recombinant ERbeta by fluorescence polarization assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.6, ALogP 5.11, HBA 6, HBD 0, PSA 51.96, QED 0.66
Compound (SMILES): COc1ccc(/C=N/OCC(Cl)CN2CC(C)OC(C)C2)cc1OC1CCCC1
InChIKey: QLALEKANVSJGOR-BHGWPJFGSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D expressed in Sf9 cells
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 424.97, ALogP 4.08, HBA 6, HBD 0, PSA 52.52, QED 0.34
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)Nc1cnc2ccccc2c1
InChIKey: OTPRETHMSRRHTI-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP transfected in african green monkey COS1 cells by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 3.18, HBA 4, HBD 1, PSA 68.29, QED 0.8
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccc(CCC(=O)O)cc1C#N
InChIKey: BKMZXLKUUMOTKA-XMMPIXPASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 446.55, ALogP 4.08, HBA 5, HBD 3, PSA 102.58, QED 0.41
Compound (SMILES): Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: VGURFJZGZCVPTA-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 after 10 mins by spectrophotometric coupled-enzyme assay
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 447.93, ALogP 4.64, HBA 5, HBD 4, PSA 102.93, QED 0.33
Compound (SMILES): Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1
InChIKey: PFHKAGAZRDERTK-OAQYLSRUSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 413.48, ALogP 3.99, HBA 5, HBD 4, PSA 102.93, QED 0.37
Compound (SMILES): Cc1cccc([C@@H](CO)NC(=O)c2cc(-c3nc(Nc4ccccc4)ncc3C)c[nH]2)c1
InChIKey: UOENDEBKABBLDM-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 after 10 mins by spectrophotometric coupled-enzyme assay
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 427.51, ALogP 4.3, HBA 5, HBD 4, PSA 102.93, QED 0.35
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2cnc3ccccc3c2)c1
InChIKey: ZFJQQHKRCMKRHH-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.37, ALogP 3.04, HBA 4, HBD 1, PSA 68.29, QED 0.8
Compound (SMILES): CCCSC1=C(C=O)CCc2c1sc1nc3n(c(=O)c21)CCCCCC3
InChIKey: OBHVXNLTAFASEQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activity at human recombinant ERbeta by fluorescence polarization assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 388.56, ALogP 4.57, HBA 6, HBD 0, PSA 51.96, QED 0.72
Compound (SMILES): COc1ccc(/C=N/OCC(=O)N2CC(C)OC(C)C2)cc1OC1CCCC1
InChIKey: JEXHQZPMUKFOIV-SSDVNMTOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of C-terminal 6His-tagged human PDE4D3 expressed in baculovirus infected Sf9 insect cells assessed as reduction in 5'-AMP formation using cAMP as substrate by NADPH-coupled assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 390.48, ALogP 3, HBA 6, HBD 0, PSA 69.59, QED 0.53
Compound (SMILES): Cc1cnc(Nc2ccccc2C(F)(F)F)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1
InChIKey: YCXYNILFCBIHHV-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 after 10 mins by spectrophotometric coupled-enzyme assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 481.48, ALogP 5.01, HBA 5, HBD 4, PSA 102.93, QED 0.3
Compound (SMILES): Cc1ccccc1Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1
InChIKey: AKWQKQSOQHKIRO-JOCHJYFZSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURA
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 461.95, ALogP 4.95, HBA 5, HBD 4, PSA 102.93, QED 0.31
Compound (SMILES): COc1ccc(OC)c(NS(=O)(=O)c2cnc3ccccc3c2)c1
InChIKey: WVDCKURRTXWSOX-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.39, ALogP 3.05, HBA 5, HBD 1, PSA 77.52, QED 0.77
Compound (SMILES): O=CC1=C(Sc2ccccc2)c2sc3nc4n(c(=O)c3c2CC1)CCCCC4
InChIKey: JYUUMXIKCITNRY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activity at human recombinant ERbeta by fluorescence polarization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.55, ALogP 4.83, HBA 6, HBD 0, PSA 51.96, QED 0.58
Compound (SMILES): N[C@@H](Cc1ccc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: IEOKCLLMHXVIJQ-GBGBWPTHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 87.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 842.01, ALogP 5.69, HBA 6, HBD 5, PSA 170.93, QED 0.08
Compound (SMILES): N[C@@H](Cc1ccc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: PPIBKGDCJKNBMT-IGMOWHQGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 694.83, ALogP 4.96, HBA 5, HBD 4, PSA 141.83, QED 0.14
Compound (SMILES): N[C@@H](Cc1ccc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: SQTZBDCDTXLJJB-CONSDPRKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 547.66, ALogP 4.23, HBA 4, HBD 3, PSA 112.73, QED 0.29
Compound (SMILES): N[C@@H](Cc1ccc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DKMHFLQHHJTCAH-KVXOYYPDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 828.03, ALogP 6.16, HBA 6, HBD 5, PSA 153.86, QED 0.07
Compound (SMILES): N[C@@H](Cc1ccc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1CN[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LZZXSMUCCUBUJY-KVXOYYPDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 834.07, ALogP 6.89, HBA 6, HBD 5, PSA 153.86, QED 0.06
Compound (SMILES): Cc1cc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: TXBNLTCHMGKHTE-HVRJTYTESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 870.06, ALogP 6.31, HBA 6, HBD 5, PSA 170.93, QED 0.07
Compound (SMILES): Cc1cc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: XFOZSAVZRIOTDF-LQJZCPKCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 575.71, ALogP 4.85, HBA 4, HBD 3, PSA 112.73, QED 0.26
Compound (SMILES): Cc1cnc(Nc2ccccc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1
InChIKey: AICUOEJPCSKION-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 after 10 mins by spectrophotometric coupled-enzyme assay
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 447.93, ALogP 4.64, HBA 5, HBD 4, PSA 102.93, QED 0.33
Compound (SMILES): COc1ccc(OC)c(CNc2cnc3ccccc3c2)c1
InChIKey: MMOFZEGEDZSEPI-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.35, ALogP 3.86, HBA 4, HBD 1, PSA 43.38, QED 0.78
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1cnc2ccccc2c1
InChIKey: IHNOYALGNIQKKQ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 393.26, ALogP 3.81, HBA 4, HBD 1, PSA 68.29, QED 0.73
Compound (SMILES): O=Cc1ccc2c(sc3nc4n(c(=O)c32)CCCCC4)c1Sc1ccccc1
InChIKey: QXVMXRFGSOCZDL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activity at human recombinant ERbeta by fluorescence polarization assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.53, ALogP 5.3, HBA 6, HBD 0, PSA 51.96, QED 0.43
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: QBLVXTMPLLWZDE-OALUTQOASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Compound was evaluated for binding affinity towards Opioid receptor mu 1 by displacing 125 I-FK-33824
Measurement: IC50 = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 368.43, ALogP 1.92, HBA 4, HBD 3, PSA 103.86, QED 0.76
Compound (SMILES): Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NMSIZUSNGCYUNV-BBACVFHCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 689.81, ALogP 2.77, HBA 6, HBD 5, PSA 184.92, QED 0.14
Compound (SMILES): O=CC1=C(SC2CCCC2)c2sc3nc4n(c(=O)c3c2CC1)CCCCC4
InChIKey: CSXQFDHPOSTQPU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activity at human recombinant ERbeta by fluorescence polarization assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.57, ALogP 4.72, HBA 6, HBD 0, PSA 51.96, QED 0.7
Compound (SMILES): CC(C)(C)SC1=C(C=O)CCc2c1sc1nc3n(c(=O)c21)CCCCC3
InChIKey: QGQHJWACZLQAMG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activity at human recombinant ERbeta by fluorescence polarization assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 388.56, ALogP 4.57, HBA 6, HBD 0, PSA 51.96, QED 0.71
Compound (SMILES): O=c1[nH]cc(/N=C/c2cc([N+](=O)[O-])ccc2O)c(=O)[nH]1
InChIKey: ZUAHEBJNJCXRDA-UUILKARUSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 276.21, ALogP 0.43, HBA 6, HBD 3, PSA 141.45, QED 0.42
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)Nc1cnc2ccccc2c1
InChIKey: LCZNAJUFNQWFJH-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP transfected in african green monkey COS1 cells by colorimetric assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 328.39, ALogP 3.35, HBA 4, HBD 1, PSA 68.29, QED 0.8
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)Nc1cccnc1
InChIKey: OLSQAIQMPKVMBE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.33, ALogP 2.2, HBA 4, HBD 1, PSA 68.29, QED 0.93
Compound (SMILES): Cc1cnc(Nc2ccccc2O)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1
InChIKey: LEZLIAHSOVEHCJ-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 after 10 mins by spectrophotometric coupled-enzyme assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 429.48, ALogP 3.69, HBA 6, HBD 5, PSA 123.16, QED 0.29
Compound (SMILES): Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)N[C@@H](CO)c2ccccc2)c1
InChIKey: PFHKAGAZRDERTK-NRFANRHFSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 after 10 mins by spectrophotometric coupled-enzyme assay
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 413.48, ALogP 3.99, HBA 5, HBD 4, PSA 102.93, QED 0.37
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1cccnc1
InChIKey: VDCBJNGAYFKKOV-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP transfected in african green monkey COS1 cells by colorimetric assay
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 309.3, ALogP 1.8, HBA 6, HBD 1, PSA 111.43, QED 0.67
Compound (SMILES): O=CC1=C(Sc2cccc(O)c2)c2sc3nc4n(c(=O)c3c2CC1)CCCCC4
InChIKey: CRHQOXAKQWFGJX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activity at human recombinant ERbeta by fluorescence polarization assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 424.55, ALogP 4.54, HBA 7, HBD 1, PSA 72.19, QED 0.63
Compound (SMILES): COc1ccc(/C=N/OCC(O)CN2CC(C)OC(C)C2)cc1OC1CCCC1
InChIKey: QBFMCJASXXCKML-FOKLQQMPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D3 expressed in baculovirus system by radiometric assay
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 406.52, ALogP 2.84, HBA 7, HBD 1, PSA 72.75, QED 0.5
Compound (SMILES): Cc1ccccc1Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3ccccc3)c2)n1
InChIKey: CRTYIBGQZSHPSN-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 after 10 mins by spectrophotometric coupled-enzyme assay
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 427.51, ALogP 4.3, HBA 5, HBD 4, PSA 102.93, QED 0.35
Compound (SMILES): CCc1ccccc1Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3ccccc3)c2)n1
InChIKey: PDGBJOHNOOKHMI-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 after 10 mins by spectrophotometric coupled-enzyme assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 441.54, ALogP 4.55, HBA 5, HBD 4, PSA 102.93, QED 0.32
Compound (SMILES): Cc1cnc(Nc2cccc(C)c2C)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: UKLODWPLBDVRPZ-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 after 10 mins by spectrophotometric coupled-enzyme assay
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 475.98, ALogP 5.26, HBA 5, HBD 4, PSA 102.93, QED 0.29
Compound (SMILES): Cc1cnc(Nc2cccc(F)c2C)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: JTYHHTUGNXKIGP-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 after 10 mins by spectrophotometric coupled-enzyme assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 479.94, ALogP 5.09, HBA 5, HBD 4, PSA 102.93, QED 0.3
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(C(=O)Nc4ccc(F)c(Br)c4)[C@@H](C)C3)c12
InChIKey: JQXGSDPBFXEDBN-LBPRGKRZSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 447.31, ALogP 3.91, HBA 4, HBD 2, PSA 77.15, QED 0.62
Compound (SMILES): Oc1cccc(-c2cc(-c3cccc(O)c3)c(-c3cccc(O)c3)s2)c1
InChIKey: ZBWIOPSLXQDYEV-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17betaHSD1 by radiodetection assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 360.43, ALogP 5.87, HBA 4, HBD 3, PSA 60.69, QED 0.43
Compound (SMILES): Cc1cnc(Nc2cccc3c2OCCO3)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: MPCQRPKDRXWSSR-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 after 10 mins by spectrophotometric coupled-enzyme assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 505.96, ALogP 4.41, HBA 7, HBD 4, PSA 121.39, QED 0.29
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of truncated ROCK-2 (unknown origin) after 60 mins by IMAP assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): Cc1cc(O)cc(-c2ccc(-c3ccc(O)cc3)s2)c1
InChIKey: NWLAWEHHCISQCM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17betaHSD1 by radiodetection assay
Measurement: IC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 282.36, ALogP 4.8, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): Oc1ccc(-c2ccc(-c3cc(O)cc(F)c3)s2)cc1
InChIKey: OWTLTMXTNPNZPH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17betaHSD1 by radiodetection assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 286.33, ALogP 4.63, HBA 3, HBD 2, PSA 40.46, QED 0.72