lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1ccc2c(c1)CCC1=C(C)C(=O)CCN12
InChIKey: VBDHAMXHEONACP-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory concentration against human steroid 5-alpha-reductase 2 receptor expressed in CHO 1829 cells
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 285.34, ALogP 2.86, HBA 4, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): COC(=O)c1ccc2c(c1)CCC1=C(C)C(=O)CCN12
InChIKey: BYZHSZMMUAONJJ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory concentration against human steroid 5-alpha-reductase 2 receptor expressed in CHO 1829 cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 271.32, ALogP 2.47, HBA 4, HBD 0, PSA 46.61, QED 0.74
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccccc2)c1O
InChIKey: FOGXCBUSKWTDKV-NTUHNPAUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER-14 (human EGFR overexpressing NIH3T3) cell proliferation
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.4, ALogP 3.09, HBA 5, HBD 2, PSA 96.34, QED 0.48
Compound (SMILES): CCCc1cc(OC2CCCC2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: BZLTUCWBZRKZHF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human peroxisome proliferator activated receptor gamma
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 469.6, ALogP 5.83, HBA 6, HBD 1, PSA 73.86, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(O)CN(S(=O)(=O)c3ccc(OC)cc3)C2C(=O)NO)cc1
InChIKey: CMBPIMDJJHAVBX-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of Matrix metalloprotease-7
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 501.54, ALogP -0.41, HBA 9, HBD 3, PSA 162.78, QED 0.34
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)ccc1OCCCOc1ccccc1
InChIKey: QGCOTQUIEYWUEI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108N I164L DHFR)
Measurement: Ki = 166.4 nM (pChEMBL 6.78000020980835)
Descriptors: MW 394.48, ALogP 3.48, HBA 7, HBD 2, PSA 105.51, QED 0.51
Compound (SMILES): CCCCCOc1ccc(Cc2cnc(N)nc2N)cc1OCC
InChIKey: HXXIBONKYAMLRF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108N I164L DHFR)
Measurement: Ki = 1162.5 nM (pChEMBL 5.929999828338623)
Descriptors: MW 330.43, ALogP 3.2, HBA 6, HBD 2, PSA 96.28, QED 0.69
Compound (SMILES): CCCCCOc1cc(Cc2cnc(N)nc2N)ccc1OC
InChIKey: YMKBSXXJJIRYAG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108N I164L DHFR)
Measurement: Ki = 252.6 nM (pChEMBL 6.599999904632568)
Descriptors: MW 316.41, ALogP 2.81, HBA 6, HBD 2, PSA 96.28, QED 0.73
Compound (SMILES): CC1=C2CCc3cc(C(=O)OC(C)C)ccc3N2CCC1=O
InChIKey: OBMUUAJZUYBTNJ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory concentration against human steroid 5-alpha-reductase 2 receptor expressed in CHO 1829 cells
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 299.37, ALogP 3.25, HBA 4, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): CCCc1cc(C(=O)c2ccc(Cl)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: KNXZBQQFZRNCJT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human peroxisome proliferator activated receptor gamma
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 524.04, ALogP 6.4, HBA 6, HBD 1, PSA 81.7, QED 0.23
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCCc3ccccc32)c1)c1ccccc1
InChIKey: FMHUWDDFCIGSCN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.42, ALogP 4.53, HBA 2, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)N1CCCCC1
InChIKey: BLPUOQGPBJPXRL-FNORWQNLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in tetracycline-stimulated HEK293 cells assessed as increase in intracellular calcium levels by fluorimetric assay
Measurement: EC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 259.3, ALogP 2.44, HBA 3, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): Nc1ncc(Cc2cc(Br)c(N)c(Br)c2)c(N)n1
InChIKey: AXRSVXLSIKCXRM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 373.05, ALogP 2.34, HBA 5, HBD 3, PSA 103.84, QED 0.7
Compound (SMILES): COC(=O)c1cccc(OC(=O)c2ccc3c(c2)CCC2=C(C)C(=O)CCN23)c1
InChIKey: KDPMZKZPARTUIW-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory concentration against human steroid 5-alpha-reductase 2 receptor expressed in CHO 1829 cells
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 391.42, ALogP 3.69, HBA 6, HBD 0, PSA 72.91, QED 0.59
Compound (SMILES): CCCc1cc(OC2CCCCCC2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: VSCDIBRPSQPEET-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human peroxisome proliferator activated receptor gamma
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 497.66, ALogP 6.61, HBA 6, HBD 1, PSA 73.86, QED 0.28
Compound (SMILES): c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1
InChIKey: CUGSTOYIMVAMHZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.35, ALogP 4.44, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSC2=NCCS2)c1O
InChIKey: AEZUIGRHDSRYGK-ONNFQVAWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER-14 (human EGFR overexpressing NIH3T3) cell proliferation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 349.44, ALogP 2.13, HBA 7, HBD 2, PSA 108.7, QED 0.62
Compound (SMILES): CCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CCCCCCCCC
InChIKey: DGOSGFYDFDYMCW-OEFRVDPMSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EPK8
Assay: Activation of mouse TRPV4 Y556A mutant expressed in HEK293 cells assessed as increase in intracellular calcium concentration
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 672.94, ALogP 7.31, HBA 8, HBD 3, PSA 130.36, QED 0.07
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)OCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: DTXXSJZBSTYZKE-ZDQKKZTESA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activation of VDR in human Jurkat cells expressing lentiviral VDRE-luciferase vector assessed as VDRE-mediated transcriptional activity measured after 24 hrs by luciferase transcriptional reporter assay
Measurement: EC50 = 0.855 nM (pChEMBL 9.069999694824219)
Descriptors: MW 418.62, ALogP 4.69, HBA 4, HBD 3, PSA 69.92, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(C(=O)c2ccc(Oc3ccccc3)cc2)CC1=O
InChIKey: JKRSRTFLHYYBQJ-QBHOUYDASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 543.62, ALogP 4.33, HBA 6, HBD 2, PSA 114.04, QED 0.39
Compound (SMILES): c1ccc(-c2nc(NC3CCCC3)c3ccccc3n2)cc1
InChIKey: WSTDGGDTEZNZHK-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 289.38, ALogP 4.65, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): c1ccc(-c2nc(NC3CCCCC3)c3ccccc3n2)cc1
InChIKey: DIKXFQQKKWIAMK-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 303.41, ALogP 5.04, HBA 3, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): CCCN(CCC)C1COc2c(ccc3sc(N)nc23)C1
InChIKey: NFIBVHPLILJWFU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: in vitro binding affinity was determined on human Dopamine receptor D3 expressed in chinese hamster ovary(CHO) K-1 cells using [3H]spiperone as radioligand.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 305.45, ALogP 3.3, HBA 5, HBD 1, PSA 51.38, QED 0.92
Compound (SMILES): CCCN(CCC)C1Cc2cc3nc(N)sc3cc2C1
InChIKey: REAPOTFJKWYQFW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: in vitro binding affinity was determined on human Dopamine receptor D4 expressed in chinese hamster ovary(CHO) K-1 cells using [3H]spiperone as radioligand.
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 289.45, ALogP 3.47, HBA 4, HBD 1, PSA 42.15, QED 0.92
Compound (SMILES): c1cncc(-c2csc(-c3cccnc3)n2)c1
InChIKey: ITJUUTBLPGKSOG-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 (unknown origin) (72 to 385 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 239.3, ALogP 3.27, HBA 4, HBD 0, PSA 38.67, QED 0.69
Compound (SMILES): COc1cc(C=C(C#N)C#N)cc(CSc2ccccc2C(=O)O)c1O
InChIKey: BSYPGOABDXSGOL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by autophosphorylation
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.4, ALogP 3.82, HBA 6, HBD 2, PSA 114.34, QED 0.59
Compound (SMILES): CC(C)CCCN1CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C(=O)C1
InChIKey: VZMKKJHOVVQXEL-KEKNWZKVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 445.6, ALogP 3.52, HBA 5, HBD 2, PSA 87.74, QED 0.54
Compound (SMILES): c1ccc(-c2nc(NCc3cccnc3)c3ccccc3n2)cc1
InChIKey: NWGXQMVEYOMULC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 312.38, ALogP 4.3, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): CCCN(CCC)C1Cc2ccc3nc(N)sc3c2C1
InChIKey: BAJOTSCRNKRKED-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: in vitro binding affinity was determined on human Dopamine receptor D4 expressed in chinese hamster ovary(CHO) K-1 cells using [3H]spiperone as radioligand.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.45, ALogP 3.47, HBA 4, HBD 1, PSA 42.15, QED 0.92
Compound (SMILES): CCCNC1Cc2cc3nc(N)sc3cc2C1
InChIKey: BRWKJOUZUNEUTN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: in vitro binding affinity was determined on human Dopamine receptor D4 expressed in chinese hamster ovary(CHO) K-1 cells using [3H]spiperone as radioligand.
Measurement: Ki > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 247.37, ALogP 2.35, HBA 4, HBD 2, PSA 50.94, QED 0.88
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccccn2)c1O
InChIKey: ALDCNHLMTCRENB-WUXMJOGZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by autophosphorylation
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 341.39, ALogP 2.48, HBA 6, HBD 2, PSA 109.23, QED 0.47
Compound (SMILES): CN(C)CC1CC2c3cccnc3Cc3ccccc3N2O1
InChIKey: VPZDYZMLWKUTOB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity against Histamine H1 receptor
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 295.39, ALogP 2.8, HBA 4, HBD 0, PSA 28.6, QED 0.85
Compound (SMILES): Cc1cc2c(cc1S(=O)(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: KQMSXVAVLCYBDG-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transcriptional activation of Retinoid X receptor RXR gamma
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 386.51, ALogP 4.88, HBA 3, HBD 1, PSA 71.44, QED 0.82
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1cnccn1
InChIKey: RTOXKPNKUXIUNC-UXBLZVDNSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit reuptake of norepinephrine ([3H]NE) at norepinephrine transporter of rat parietal/occipital region
Measurement: Ki = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 285.35, ALogP 1.52, HBA 5, HBD 0, PSA 55.32, QED 0.77
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2cccs2)s1
InChIKey: BLOLSIOUOOBUTD-FMIVXFBMSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit reuptake of norepinephrine ([3H]NE) at norepinephrine transporter of rat parietal/occipital region
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 371.53, ALogP 4.52, HBA 5, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c(CSc2nc3ccccc3s2)c1)C(N)=O
InChIKey: YKKHGAQJLNLGMM-VZUCSPMQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER-14 (human EGFR overexpressing NIH3T3) cell proliferation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 383.45, ALogP 3.39, HBA 7, HBD 3, PSA 120.23, QED 0.27
Compound (SMILES): Cc1cc2c(cc1Sc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: MJSSDXRYTKYCRW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transcriptional activation of Retinoid X receptor RXR gamma
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 354.52, ALogP 6.19, HBA 2, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): CC1=C2CCc3cc(/C=C/c4ccccc4)ccc3N2CCC1=O
InChIKey: QAVWUNVDFXKYFK-BQYQJAHWSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Log of inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]testosterone.
Measurement: IC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 315.42, ALogP 4.86, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSCCCC(=O)O)c1O
InChIKey: IOIKLYGLEHRULX-VZUCSPMQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER-14 (human EGFR overexpressing NIH3T3) cell proliferation
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 350.4, ALogP 1.89, HBA 6, HBD 3, PSA 133.64, QED 0.35
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccccc2C(=O)O)c1O
InChIKey: HHSJLHLCRVVXSC-WUXMJOGZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by autophosphorylation
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 384.41, ALogP 2.78, HBA 6, HBD 3, PSA 133.64, QED 0.38
Compound (SMILES): Cc1cc(Cc2cnc(N)nc2N)cc(C(C)C)c1N
InChIKey: CMWMKFYCOPAHPT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 271.37, ALogP 2.25, HBA 5, HBD 3, PSA 103.84, QED 0.74
Compound (SMILES): COc1cc(C=C(C#N)C#N)cc(CS(=O)(=O)c2ccc(C)cc2)c1O
InChIKey: OHHGMKTWWGWUJB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by autophosphorylation
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 368.41, ALogP 3.11, HBA 6, HBD 1, PSA 111.18, QED 0.81
Compound (SMILES): Cc1cc(C=C(C#N)C#N)cc(O)c1O
InChIKey: NBBJLHJHLMMMKM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER-14 (human EGFR overexpressing NIH3T3) cell proliferation
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 200.2, ALogP 1.84, HBA 4, HBD 2, PSA 88.04, QED 0.53
Compound (SMILES): N=C(N)c1cccc(/C=C2/CCCC/C(=C\c3cccc(C(=N)N)c3)C2=O)c1
InChIKey: PHAIUFIPJBFOPT-MJZABRMRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound (isomer) was tested in the absence of light for inhibitory activity against trypsin.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 372.47, ALogP 3.86, HBA 3, HBD 4, PSA 116.81, QED 0.28
Compound (SMILES): CC1=C2CCc3cc(C(=O)Oc4ccccc4)ccc3N2CCC1=O
InChIKey: PLLGHEUWNFXOGV-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory concentration against human steroid 5-alpha-reductase 2 receptor expressed in CHO 1829 cells
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 333.39, ALogP 3.91, HBA 4, HBD 0, PSA 46.61, QED 0.62
Compound (SMILES): CC1=C2CCc3cc(C(=O)OCc4ccccc4)ccc3N2CCC1=O
InChIKey: CZYBVVFRJWTXNF-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory concentration against human steroid 5-alpha-reductase 2 receptor expressed in CHO 1829 cells
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 347.41, ALogP 4.04, HBA 4, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): CC1=C2CCc3cc(Cl)ccc3N2CCC1=O
InChIKey: DWGUKGCMIQALCV-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory activity against Steroid 5-alpha-reductase type I in human scalp homogenates
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 247.72, ALogP 3.34, HBA 2, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): N=C(N)c1ccc(Oc2cccc(Oc3cccc(C(=N)N)c3)n2)cc1
InChIKey: QEMTWMGKVFLKPT-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory potency was measured against bovine trypsin.
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 347.38, ALogP 3.23, HBA 5, HBD 4, PSA 131.09, QED 0.4
Compound (SMILES): CCOc1ccc(COc2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(C(=O)[O-])c2)cc1.[Li+]
InChIKey: SFLYBKKRJNHVFA-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR alpha
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.31, ALogP 5.92, HBA 4, HBD 2, PSA 84.86, QED 0.44
Compound (SMILES): CCOc1cccc(-c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(C(=O)[O-])c2)c1.[Li+]
InChIKey: HLAMDBZPMFQILR-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR alpha
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.29, ALogP 6.01, HBA 3, HBD 2, PSA 75.63, QED 0.5
Compound (SMILES): CCCCc1ccc(/C=C2\CN3C4CCC3C(C(=O)OC)C2C4)s1
InChIKey: YQQAIKWUGKLZAA-JLHYYAGUSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit reuptake of norepinephrine ([3H]NE) at norepinephrine transporter of rat parietal/occipital region
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 345.51, ALogP 4.13, HBA 4, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cc(C(=N)N)cs4)C3=O)cc2c1
InChIKey: AVFUAEDDAJCFDH-IBGZPJMESA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 458.57, ALogP 2.27, HBA 6, HBD 3, PSA 125.58, QED 0.37
Compound (SMILES): CC(C)c1cc(Cc2cnc(N)nc2N)cc(C(C)C)c1N
InChIKey: MXXZIOROTLECGR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 299.42, ALogP 3.06, HBA 5, HBD 3, PSA 103.84, QED 0.75
Compound (SMILES): Cc1cc2c(cc1[S+]([O-])c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: OHQAFFBBAIJBPR-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P11416
Assay: Dissociation constant for binding to Retinoic acid receptor alpha
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 370.51, ALogP 5.21, HBA 2, HBD 1, PSA 60.36, QED 0.75
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(C(C)CC)c1N
InChIKey: GQDUADLPQGIRGI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 299.42, ALogP 2.89, HBA 5, HBD 3, PSA 103.84, QED 0.74
Compound (SMILES): O=C(Nc1ccc(-c2ccsc2)cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: FWOGBIZBFRQWMB-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR alpha
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 392.26, ALogP 5.67, HBA 3, HBD 2, PSA 66.4, QED 0.6
Compound (SMILES): CCCc1ccc(/C=C2\CN3C4CCC3C(C(=O)OC)C2C4)s1
InChIKey: WPYLGFOVJBBYHQ-FMIVXFBMSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit reuptake of norepinephrine ([3H]NE) at norepinephrine transporter of rat parietal/occipital region
Measurement: Ki = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 331.48, ALogP 3.74, HBA 4, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCc1ccc(/C=C2\CN3C4CCC3C(C(=O)OC)C2C4)s1
InChIKey: DESBSGFKAMLXTO-DHZHZOJOSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit reuptake of norepinephrine ([3H]NE) at norepinephrine transporter of rat parietal/occipital region
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 317.45, ALogP 3.35, HBA 4, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CC(=O)OCC[N+](C)(C)C.[Cl-]
InChIKey: JUGOREOARAHOCO-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Activation of M1-ACh receptor-FLASH/CFP expressed in HEK293 cells assessed as FRET signal
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 146.21, ALogP 0.26, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccnc(C(=N)N)c4)C3=O)cc2c1
InChIKey: UPAPPWMUBINJHX-IBGZPJMESA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 453.52, ALogP 1.61, HBA 6, HBD 3, PSA 138.47, QED 0.37
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1N
InChIKey: UDGOYMGWKIELFJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 271.37, ALogP 1.94, HBA 5, HBD 3, PSA 103.84, QED 0.74
Compound (SMILES): c1ccc(-c2nc(NCc3cccs3)c3ccccc3n2)cc1
InChIKey: FVIAQILFHHNFFE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 from human platelets
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 317.42, ALogP 4.97, HBA 4, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccc(O)cc2)c1O
InChIKey: MUFCOBQTESUAKV-WUXMJOGZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER-14 (human EGFR overexpressing NIH3T3) cell proliferation
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.4, ALogP 2.79, HBA 6, HBD 3, PSA 116.57, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CC(=O)C(NC(=O)c2ccc(Oc3ccccc3)cc2)C1
InChIKey: YOSVFFSVHNMNOO-QBHOUYDASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 543.62, ALogP 4.33, HBA 6, HBD 2, PSA 114.04, QED 0.39
Compound (SMILES): CC(C)C[C@@H](CN1CC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccncc2)C1)NC(=O)OCc1ccccc1
InChIKey: YCGCXDDZHQMZQY-TXIPYEPDSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 581.71, ALogP 3.43, HBA 8, HBD 3, PSA 138.96, QED 0.31
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2nc3cc(Cl)ccc3s2)c1O
InChIKey: GGFWNDJYHSAUAY-NYYWCZLTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER-14 (human EGFR overexpressing NIH3T3) cell proliferation
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 431.93, ALogP 4.35, HBA 7, HBD 2, PSA 109.23, QED 0.34
Compound (SMILES): N=C(N)c1cccc(CN2CCC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2=O)c1
InChIKey: GCVLSDAEZKCYJT-NRFANRHFSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 436.54, ALogP 2.59, HBA 4, HBD 3, PSA 116.35, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1CN(C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C[C@H]1O
InChIKey: JWWGJNWAIVRTMH-YVHASNINSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 596.73, ALogP 3.36, HBA 7, HBD 4, PSA 146.3, QED 0.28
Compound (SMILES): CN(C)C(=O)c1cccc(Oc2nc(Oc3cc(C(=N)N)ccc3O)c(F)c(OC3CCN(CC(=O)O)CC3)c2F)c1
InChIKey: CYUIADSAPKIADJ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory potency was measured against bovine trypsin.
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 585.56, ALogP 3.56, HBA 9, HBD 4, PSA 171.53, QED 0.2
Compound (SMILES): CCOC(=O)CN(C)c1c(F)c(Oc2cccc(C3=NCCN3C)c2)nc(Oc2cc(C(=N)N)ccc2O)c1F
InChIKey: IPHOQSDIURNFBI-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory potency was measured against bovine trypsin.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 554.55, ALogP 3.63, HBA 10, HBD 3, PSA 146.59, QED 0.19
Compound (SMILES): O=C(Nc1ccc(-c2ccco2)cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: HHKGBYKROYDJHE-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR alpha
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.2, ALogP 5.2, HBA 3, HBD 2, PSA 79.54, QED 0.66
Compound (SMILES): CSCCOc1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(C(=O)[O-])c1.[Li+]
InChIKey: CVVDSUXIJBTSAP-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR alpha
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 400.28, ALogP 4.69, HBA 4, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1cccs1
InChIKey: ZLWKHMNSEAGVBX-JXMROGBWSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]-NE reuptake at Norepinephrine transporter in rat parietal/occipital cortex
Measurement: Ki = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 289.4, ALogP 2.79, HBA 4, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccsc1
InChIKey: SLCCHPKEJRCPRS-IZZDOVSWSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit reuptake of norepinephrine ([3H]NE) at norepinephrine transporter of rat parietal/occipital region
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 289.4, ALogP 2.79, HBA 4, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1nccs1
InChIKey: UBKBUNHUOYOTFP-RMKNXTFCSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit reuptake of norepinephrine ([3H]NE) at norepinephrine transporter of rat parietal/occipital region
Measurement: Ki = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 290.39, ALogP 2.18, HBA 5, HBD 0, PSA 42.43, QED 0.78
Compound (SMILES): COc1ccc2cc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)ccc2c1
InChIKey: BZMJRTBNDRYHFU-NRFANRHFSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 452.54, ALogP 2.21, HBA 5, HBD 3, PSA 125.58, QED 0.37
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cccc4ccccc34)C2=O)c1
InChIKey: SNSKOBAZLLIYPP-IBGZPJMESA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 422.51, ALogP 2.2, HBA 4, HBD 3, PSA 116.35, QED 0.42
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(CCC(N)=O)[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: HTCFCAJBGNVBRU-QHCPKHFHSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 523.62, ALogP 1.8, HBA 6, HBD 3, PSA 159.88, QED 0.27
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4csc(C(=N)N)c4)C3=O)cc2c1
InChIKey: ZULBBUCYVHJESU-SFHVURJKSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 458.57, ALogP 2.27, HBA 6, HBD 3, PSA 125.58, QED 0.37
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc(C(=N)N)cc4)C3=O)cc2c1
InChIKey: AHJGLQUGBXYAKE-NRFANRHFSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 452.54, ALogP 2.21, HBA 5, HBD 3, PSA 125.58, QED 0.37
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSCc2ccccc2)c1O
InChIKey: KQOKTNOLEYYOGF-VIZOYTHASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by autophosphorylation
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 354.43, ALogP 3.23, HBA 5, HBD 2, PSA 96.34, QED 0.59
Compound (SMILES): O=C(Nc1ccc(OCCc2ccccn2)cc1C(=O)[O-])c1ccc(Cl)cc1Cl.[Li+]
InChIKey: NKJJWSMQZCOFRU-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation potency was measured by luciferase activity in Caco- 2/TC7 cells transiently co-transfected for the fusion-protein Gal4-PPAR gamma
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 431.28, ALogP 4.96, HBA 4, HBD 2, PSA 88.52, QED 0.55
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c(CSCc2ccccc2)c1)C(N)=O
InChIKey: JPNQHDIBDBJKGZ-MKMNVTDBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGF receptor by autophosphorylation
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 340.4, ALogP 2.92, HBA 5, HBD 3, PSA 107.34, QED 0.43
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccccc2NC(C)=O)c1O
InChIKey: LGSDRHSXDZDRLH-VGOFMYFVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER-14 (human EGFR overexpressing NIH3T3) cell proliferation
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 397.46, ALogP 3.04, HBA 6, HBD 3, PSA 125.44, QED 0.37
Compound (SMILES): CCc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: PFCIRYQHLVNKDJ-QFIPXVFZSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 450.56, ALogP 2.77, HBA 4, HBD 3, PSA 116.35, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC3(CN(S(=O)(=O)c4ccc(OC)cc4)C2C(=O)NO)SCCCS3)cc1
InChIKey: XWGUPBCCRWJAMM-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of Matrix metalloprotease-7
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 589.74, ALogP 1.8, HBA 10, HBD 2, PSA 142.55, QED 0.36
Compound (SMILES): O=C(O)c1ccccc1S
InChIKey: NBOMNTLFRHMDEZ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Substrate-dependent activation of HDAC8 (unknown origin) using FLUOR DE LYS as substrate incubated for 30 mins by fluorescence based assay
Measurement: EC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 154.19, ALogP 1.67, HBA 2, HBD 2, PSA 37.3, QED 0.6
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2nc3ccccc3s2)c1O
InChIKey: KXDONFLNGBQLTN-WUXMJOGZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER-14 (human EGFR overexpressing NIH3T3) cell proliferation
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 397.48, ALogP 3.7, HBA 7, HBD 2, PSA 109.23, QED 0.37
Compound (SMILES): CCCc1cc(OC2CCCCC2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: GYMUSJRQCDBZCQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human peroxisome proliferator activated receptor gamma
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 483.63, ALogP 6.22, HBA 6, HBD 1, PSA 73.86, QED 0.38
Compound (SMILES): CCCc1cc(C(=O)c2ccccc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: OZZBRLWUSGYQBE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human peroxisome proliferator activated receptor gamma
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 489.59, ALogP 5.74, HBA 6, HBD 1, PSA 81.7, QED 0.27
Compound (SMILES): c1ccc(CNc2nc(-c3cccs3)nc3ccccc23)cc1
InChIKey: XITKIGBKTNSGCP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 317.42, ALogP 4.97, HBA 4, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): COc1cc(C=C(C#N)C#N)cc(CSc2ccccc2)c1O
InChIKey: NEILEDNOTIXAIO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity tested against protein kinase HER-2
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 322.39, ALogP 4.12, HBA 5, HBD 1, PSA 77.04, QED 0.66
Compound (SMILES): Nc1ncc(Cc2cc(I)c(OCCCOc3ccccc3)c(I)c2)c(N)n1
InChIKey: ZLTHPBDPJUEVAP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 602.21, ALogP 4.29, HBA 6, HBD 2, PSA 96.28, QED 0.3
Compound (SMILES): COc1c(I)cc(Cc2cnc(N)nc2N)cc1I
InChIKey: HOVOAFDUGCCWRG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 482.06, ALogP 2.45, HBA 5, HBD 2, PSA 87.05, QED 0.66
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12
InChIKey: ULSDMUVEXKOYBU-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1 receptor using rabbit jugular vein assay in the absence of endothelium
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 287.36, ALogP 1.92, HBA 3, HBD 2, PSA 57.36, QED 0.88
Compound (SMILES): Nc1ncc(Cc2cc(I)c(O)c(I)c2)c(N)n1
InChIKey: JQMFUPURXULSDT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 468.04, ALogP 2.15, HBA 5, HBD 3, PSA 98.05, QED 0.59
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(Cc3cc[nH]n3)[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: APIAEPVFPGPDTC-VWLOTQADSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 532.63, ALogP 2.85, HBA 6, HBD 3, PSA 145.47, QED 0.22
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cccc(-c4ccccc4)c3)C2=O)c1
InChIKey: GHTCPFMNNGJXEF-QFIPXVFZSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 448.55, ALogP 2.72, HBA 4, HBD 3, PSA 116.35, QED 0.38
Compound (SMILES): CNc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: BJICCIKPCNFXBO-NRFANRHFSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 451.55, ALogP 2.24, HBA 5, HBD 4, PSA 128.38, QED 0.32
Compound (SMILES): N=C(N)c1cccc(CNC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)c1
InChIKey: KADFSBSWLWCEIB-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 396.47, ALogP 1.72, HBA 4, HBD 4, PSA 125.14, QED 0.36
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2)c1
InChIKey: DFCOTNHMCMNBET-FQEVSTJZSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 408.53, ALogP 2.68, HBA 4, HBD 3, PSA 99.28, QED 0.43
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(CC(N)=O)[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: PGISICCZCCKRDY-QFIPXVFZSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 509.59, ALogP 1.41, HBA 6, HBD 3, PSA 159.88, QED 0.29
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(CC(=O)O)[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: BMKKZVYRLGQPSR-QFIPXVFZSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 510.57, ALogP 2.01, HBA 6, HBD 3, PSA 154.09, QED 0.29
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1
InChIKey: WQWOHPVWTNJMHH-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor II
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 448.55, ALogP 2.72, HBA 4, HBD 3, PSA 116.35, QED 0.38
Compound (SMILES): COc1ccccc1-c1ccc(S(=O)(=O)N[C@H]2CCN(Cc3cccc(C(=N)N)c3)C2=O)cc1
InChIKey: WAKHYEXESZKKAD-QFIPXVFZSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 478.57, ALogP 2.73, HBA 5, HBD 3, PSA 125.58, QED 0.34
Compound (SMILES): CN(C)CC1CC2c3ccccc3Cc3ccncc3N2O1
InChIKey: QQWLSTBNUSPPGV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity against Histamine H1 receptor
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 295.39, ALogP 2.8, HBA 4, HBD 0, PSA 28.6, QED 0.85
Compound (SMILES): CCCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(C)(C)C)C(=O)C(N)=O
InChIKey: CEEARFKAZMLMSC-NOCPHRDISA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Compound was tested for inhibition of Serine protease chymotrypsin
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 890, ALogP -0.01, HBA 11, HBD 10, PSA 346.66, QED 0.05
Compound (SMILES): O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2[nH]c3ccccc3c21
InChIKey: OZMFVKDFRHXPOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Compound was tested for Antagonistic activity against denuded rat aorta
Measurement: Kd = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 404.49, ALogP 4.65, HBA 3, HBD 1, PSA 53.17, QED 0.64
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(Cc3ccccc3)[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: NUQFHKRIDTWCJR-NDEPHWFRSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 542.66, ALogP 4.12, HBA 5, HBD 2, PSA 116.79, QED 0.24
Compound (SMILES): C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: WVVSZNPYNCNODU-XTQGRXLLSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.41, ALogP 1.53, HBA 3, HBD 3, PSA 68.36, QED 0.8
Compound (SMILES): C[C@@H]1[C@@H](O)CC[C@]2(C)CNCC[C@@H]12
InChIKey: BVXSUBIQNBZFNG-XWLWVQCSSA-N
Target: Cycloeucalenol cycloisomerase (SINGLE PROTEIN), Zea mays
UniProt: B6TK44
Assay: Inhibition of Zea mays (maize) cycloeucalenol-obtusifolial isomerase
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 183.29, ALogP 1.39, HBA 2, HBD 2, PSA 32.26, QED 0.59
Compound (SMILES): CN1CC[C@]23c4c5ccc(NCc6ccccc6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: IYILOENZYSJADU-UPQYSNQFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to displace radioligand [3H]U-69593 on Opioid receptor kappa 1 in guinea pig membranes.
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 374.48, ALogP 3.1, HBA 4, HBD 2, PSA 44.73, QED 0.81
Compound (SMILES): O=c1ccc2ccc(OCCCN3CCN(c4ccccc4)CC3)cc2o1
InChIKey: MULLDMIPFVHJIA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Compound was measured for the binding affinity in chinese hamster ovary (CHO) cells transfected with human Dopamine receptor D3 using [3H]raclopride as radioligand
Measurement: Ki = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 364.45, ALogP 3.38, HBA 5, HBD 0, PSA 45.92, QED 0.5
Compound (SMILES): Cc1c(C)c2ccc(OCCCN3CCN(c4ccccc4)CC3)cc2oc1=O
InChIKey: LNAQGJPALKPMLJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Compound was measured for the binding affinity in chinese hamster ovary (CHO) cells transfected with human Dopamine receptor D3 using [3H]raclopride as radioligand
Measurement: Ki = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 392.5, ALogP 4, HBA 5, HBD 0, PSA 45.92, QED 0.47
Compound (SMILES): Cc1ccc2[nH]cc(CCN)c2c1
InChIKey: PYOUAIQXJALPKW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Induction of 5-HTT-mediated 5-HT release in rat brain synaptosomes by [3H]5-HT release assay
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 174.25, ALogP 1.98, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CC(C)(C)CN(S(=O)(=O)c3ccc(OCCCC)cc3)C2C(=O)NO)cc1
InChIKey: NWAZOLPVSMLDTN-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of Matrix metalloprotease-7
Measurement: IC50 = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 597.76, ALogP 3.6, HBA 8, HBD 2, PSA 142.55, QED 0.2
Compound (SMILES): CCCc1nc(O)c(C#N)c2c1CCCC2
InChIKey: BTCVFONGAMKUGE-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 216.28, ALogP 2.49, HBA 3, HBD 1, PSA 56.91, QED 0.83