lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)CN1C(=O)C(NC(=O)c2ccc3ccccc3c2)CCc2ccccc21
InChIKey: QYPQPHZJHKGOLX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Ability to inhibit the binding of [125I]CCK-8 to Cholecystokinin type A receptor in rat pancreas.
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 444.53, ALogP 4.26, HBA 4, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): CC(C)C[C@H](NP(=O)(O)O)C(N)=O
InChIKey: LHNDGZQCKJAVRF-YFKPBYRVSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory constant against thermolysin.
Measurement: Ki = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 210.17, ALogP -0.43, HBA 2, HBD 4, PSA 112.65, QED 0.46
Compound (SMILES): C#C[C@]1(O)CCC2C3CC[C@H]4Cc5sc(S(C)(=O)=O)cc5C[C@]4(C)C3CC[C@@]21C
InChIKey: ZZPJZIYVIWPYFT-NVTVTSBWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vivo binding affinity for rat ventral prostate androgen receptor by displacement of [3H]R-1881
Measurement: Ki > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 432.65, ALogP 4.47, HBA 4, HBD 1, PSA 54.37, QED 0.67
Compound (SMILES): COCCCCCCCCNC(=O)C(C)(Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: QHBDZHXOELPCAS-YCIOTGQKSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for the inhibition of [125I]-[MePhe7]-NKB binding to cloned human Tachykinin receptor 3 in CHO cell lines
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 567.77, ALogP 5.34, HBA 5, HBD 3, PSA 105.76, QED 0.22
Compound (SMILES): CCOC(=O)/C=C/c1cc(CN2CCN(C(=O)OCC)CC2)cc(C(N)=O)c1
InChIKey: RTPMZYGAJLJOTP-AATRIKPKSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity using H1HeLa cells (ATCC) infected with HRV-14
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 389.45, ALogP 1.64, HBA 6, HBD 1, PSA 102.17, QED 0.56
Compound (SMILES): c1ccc(-c2nccn2-c2ccnc(Nc3cccnc3)n2)cc1
InChIKey: LCBHDOKYJVFFBW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Biochemical inhibition of phosphorylation of a poly-Glu/Tyr (4:1) peptide substrate by isolated vascular endothelial growth factor receptor 2 (cloned and expressed as a GST-fusion protein).
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 314.35, ALogP 3.47, HBA 6, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): CO/N=C1\CN2CC[C@H](c3ccc(Cl)cc3)C1C2
InChIKey: UXYPLFVCIANMBF-CMWRLFAESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]- Mazindol binding to dopamine transporter of rat striatal membrane.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 264.76, ALogP 2.76, HBA 3, HBD 0, PSA 24.83, QED 0.77
Compound (SMILES): Clc1ccc([C@@H]2CCN3C/C(=N\OCc4ccccc4)C2C3)cc1
InChIKey: DFQUNPJCRZACIT-DCDOZRBTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]- Mazindol binding to dopamine transporter of rat striatal membrane.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 340.85, ALogP 4.33, HBA 3, HBD 0, PSA 24.83, QED 0.77
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCNCC1
InChIKey: HDNBYWUROCXFTK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase (lck64-509)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 385.47, ALogP 4.4, HBA 6, HBD 2, PSA 77.99, QED 0.54
Compound (SMILES): CN1CCN([C@H]2CC[C@@H](n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: FDVSOQRNTAPCHB-ZRZAMGCNSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase (lck64-509)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 482.63, ALogP 5.2, HBA 7, HBD 1, PSA 72.44, QED 0.42
Compound (SMILES): CC(=O)O[C@H]1CC/C(C)=C\CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]2c2ccc(cc2C=O)C1
InChIKey: ZGNCHBYVQHKLQO-CZFGXCISSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration to human cell division cycle 25B (Cdc25B)
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 480.73, ALogP 8.46, HBA 3, HBD 0, PSA 43.37, QED 0.22
Compound (SMILES): CCCCC1=NC(C)(CC2CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: PCICRUIUCIGCKR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: In vitro binding affinity at Angiotensin II receptor, type 1 from rat liver membrane by [125I]- A II displacement.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 460.62, ALogP 6.71, HBA 3, HBD 1, PSA 69.97, QED 0.45
Compound (SMILES): CO/N=C1/CN2CC[C@H](c3ccc(Cl)cc3)C1C2
InChIKey: UXYPLFVCIANMBF-QQHLJPRWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]- Mazindol binding to dopamine transporter of rat striatal membrane.
Measurement: Ki = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 264.76, ALogP 2.76, HBA 3, HBD 0, PSA 24.83, QED 0.77
Compound (SMILES): CCOC(=O)/C=C/c1cc(CN2CCN(c3ncccn3)CC2)cc(C(N)=O)c1
InChIKey: LXPHSQXYWQAJQK-SNAWJCMRSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity using H1HeLa cells (ATCC) infected with HRV-14
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 395.46, ALogP 1.47, HBA 7, HBD 1, PSA 101.65, QED 0.56
Compound (SMILES): NC(=O)c1cccc(/C=C/C(=O)OCCc2ccccc2)c1
InChIKey: FTWFKWLZWCAHHH-MDZDMXLPSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity using H1HeLa cells (ATCC) infected with HRV-14
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 295.34, ALogP 2.58, HBA 3, HBD 1, PSA 69.39, QED 0.66
Compound (SMILES): [O-][n+]1cccc(Nc2nccc(-n3ccnc3-c3ccccc3)n2)c1
InChIKey: OHPOATZAMKEIIC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Biochemical inhibition of phosphorylation of a poly-Glu/Tyr (4:1) peptide substrate by isolated vascular endothelial growth factor receptor 2 (cloned and expressed as a GST-fusion protein).
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 330.35, ALogP 2.71, HBA 6, HBD 1, PSA 82.57, QED 0.46
Compound (SMILES): c1ccc(-c2nccn2-c2ccnc(Nc3ccncc3)n2)cc1
InChIKey: CYTHOJJDWBEAMO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Biochemical inhibition of phosphorylation of a poly-Glu/Tyr (4:1) peptide substrate by isolated vascular endothelial growth factor receptor 2 (cloned and expressed as a GST-fusion protein).
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 314.35, ALogP 3.47, HBA 6, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): Cc1cc2ccc1[C@@H]1CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CCCC(C)CC[C@](C)(O)C2
InChIKey: JAMSPNAQAVUVME-VQADHKQHSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration to human cell division cycle 25B (Cdc25B)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.76, ALogP 8.85, HBA 1, HBD 1, PSA 20.23, QED 0.48
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@@H]1Cc1c([nH]c2ccccc12)C3
InChIKey: FQUAMQVHJRRKLA-IQOKHDRSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]DAMGO radioligand from Opioid receptor mu 1
Measurement: Ki = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 374.48, ALogP 3.8, HBA 3, HBD 2, PSA 48.49, QED 0.68
Compound (SMILES): C[N+](C)(C)CC#CCN1CCCC1=O
InChIKey: CANZROMYQDHYHR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 195.29, ALogP 0.32, HBA 1, HBD 0, PSA 20.31, QED 0.46
Compound (SMILES): CN1CCN([C@H]2CC[C@H](n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: FDVSOQRNTAPCHB-YHBQERECSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase (lck64-509)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 482.63, ALogP 5.2, HBA 7, HBD 1, PSA 72.44, QED 0.42
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(OCC)ccc1-2
InChIKey: CIGLLASOKXAMLS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 329.36, ALogP 2.03, HBA 6, HBD 0, PSA 73.66, QED 0.8
Compound (SMILES): CCCCC(=O)c1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
InChIKey: NYHQSWXKALTJCU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 1581 nM (pChEMBL 5.800000190734863)
Descriptors: MW 331.8, ALogP 3.48, HBA 4, HBD 0, PSA 55.2, QED 0.81
Compound (SMILES): CC(=O)c1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
InChIKey: FABYOVQWDMCGIB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 17535 nM (pChEMBL 4.760000228881836)
Descriptors: MW 289.72, ALogP 2.31, HBA 4, HBD 0, PSA 55.2, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CCCN1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ODSQGYLUWXEYPV-WLQMPWRDSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory activity against rat plasma renin in vitro.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1050.28
Compound (SMILES): FC(F)(F)c1cc(Nc2nccc(-n3ccnc3-c3ccccc3)n2)cc(C(F)(F)F)c1
InChIKey: ZNFSFDXPGWJMME-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Biochemical inhibition of phosphorylation of a poly-Glu/Tyr (4:1) peptide substrate by isolated vascular endothelial growth factor receptor 2 (cloned and expressed as a GST-fusion protein).
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 449.36, ALogP 6.11, HBA 5, HBD 1, PSA 55.63, QED 0.38
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-n3ccnc3C)n2)c1
InChIKey: QPFWVFPJLHQHCT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Biochemical inhibition of phosphorylation of a poly-Glu/Tyr (4:1) peptide substrate by isolated vascular endothelial growth factor receptor 2 (cloned and expressed as a GST-fusion protein).
Measurement: IC50 = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 279.35, ALogP 3.33, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-n3ccnc3Cl)n2)c1
InChIKey: GIICGIVMEFQZHH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Biochemical inhibition of phosphorylation of a poly-Glu/Tyr (4:1) peptide substrate by isolated vascular endothelial growth factor receptor 2 (cloned and expressed as a GST-fusion protein).
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 299.77, ALogP 3.68, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): CC[C@H](CO)NCCN[C@@H](CC)CO
InChIKey: AEUTYOVWOVBAKS-AOOOYVTPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 204.31, ALogP -0.29, HBA 4, HBD 4, PSA 64.52, QED 0.39
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIKey: HPRLAWOHFRYBFS-IBURTVSXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]DAMGO radioligand from Opioid receptor mu 1
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 388.47, ALogP 3.1, HBA 4, HBD 2, PSA 57.72, QED 0.67
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(C(=N)NN)s1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
InChIKey: RXQYJAKWFMZJKT-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory activity against human thrombin
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 499.66, ALogP 2.98, HBA 6, HBD 4, PSA 128.38, QED 0.16
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2cc3c(cc2CC#N)OCO3)c1Cl
InChIKey: HOLYODVKNMQCLH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 480.91, ALogP 3.55, HBA 9, HBD 2, PSA 143.55, QED 0.54
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1C)OCO2
InChIKey: LTAJIUUAOOWVSJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 463.49, ALogP 3.34, HBA 9, HBD 2, PSA 136.83, QED 0.53
Compound (SMILES): CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1
InChIKey: LDDQGFAZPOJMQP-SQNIBIBYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was measured for the inhibition of alpha-human thrombin by amidolytic assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 422.57, ALogP 0.4, HBA 5, HBD 4, PSA 156.9, QED 0.23
Compound (SMILES): CCCCC(NC(CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)P(=O)(O)O
InChIKey: FCGWBYAFJPFQLP-GPJFCIFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of degradation of radiolabeled rat skin type I collagen by semipurified human lung fibroblast collagenase
Measurement: IC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 471.54, ALogP 2.17, HBA 5, HBD 5, PSA 136.99, QED 0.26
Compound (SMILES): Cc1csc(-c2cc(-c3ccc(Cl)cc3)c3n(c2=O)CCCc2ccncc2-3)n1
InChIKey: YIGPWWJHDOXRHC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits expressed in L(tk) cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 419.94, ALogP 5.61, HBA 5, HBD 0, PSA 47.78, QED 0.42
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-n3ccnc3C3CC3)n2)c1
InChIKey: RNVBUDDBEAXNJS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Biochemical inhibition of phosphorylation of a poly-Glu/Tyr (4:1) peptide substrate by isolated vascular endothelial growth factor receptor 2 (cloned and expressed as a GST-fusion protein).
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 305.39, ALogP 3.9, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): Cc1csc(-c2cc(-c3ccncc3)c3n(c2=O)CCCc2ccncc2-3)n1
InChIKey: SRAWBNFSMIHBEM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of GABAA alpha1 (unknown origin)
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 386.48, ALogP 4.35, HBA 6, HBD 0, PSA 60.67, QED 0.51
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(C(=O)OCCCc2ccccc2)C1
InChIKey: PKDKAGWKUOJCLX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]- Mazindol binding to dopamine transporter of rat striatal membrane.
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 371.91, ALogP 4.55, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): COC(=O)C1CN(C)CCC1c1ccc(Cl)cc1
InChIKey: GDFVYUDIAQQDTA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]- Mazindol binding to dopamine transporter of rat striatal membrane.
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 267.76, ALogP 2.55, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Clc1ccc([C@@H]2CCN3C/C(=N\OCCCc4ccccc4)C2C3)cc1
InChIKey: YKJNEMITUKMLRM-OYHDVCPTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]- Mazindol binding to dopamine transporter of rat striatal membrane.
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 368.91, ALogP 4.76, HBA 3, HBD 0, PSA 24.83, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: TWQZYQBXMVVVCY-NRFANRHFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 466.63, ALogP 3.54, HBA 6, HBD 2, PSA 95.94, QED 0.28
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C(CC(C)C)NC(C(C)C)P(=O)(O)O
InChIKey: WECSUDLXQSZWSU-WBTXTPOCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of degradation of radiolabeled rat skin type I collagen by semipurified human lung fibroblast collagenase
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 457.51, ALogP 1.63, HBA 5, HBD 5, PSA 136.99, QED 0.3
Compound (SMILES): CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)NCCN1CCCC1)C(=O)NC)P(=O)(O)O
InChIKey: JJXNAUYKULSHCX-XYJFISCASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of degradation of radiolabeled rat skin type I collagen by semipurified human lung fibroblast collagenase
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 477.54, ALogP -0.26, HBA 6, HBD 6, PSA 160.1, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN(C(=O)OCc1ccccc1)P(=O)(O)O)C(=O)O
InChIKey: ICCIQFSDIMJWFG-ROUUACIJSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory constant against thermolysin.
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 515.5, ALogP 1.86, HBA 6, HBD 5, PSA 182.57, QED 0.24
Compound (SMILES): Cc1ccc(C(=O)/C=C/C(=O)O)cc1
InChIKey: VNJMEFZKYZHWEO-VOTSOKGWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 190.2, ALogP 1.82, HBA 2, HBD 1, PSA 54.37, QED 0.58
Compound (SMILES): CO/N=C1/CN2CC[C@@H](c3ccc(Cl)cc3)C1C2
InChIKey: UXYPLFVCIANMBF-VHJYPZOSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]- Mazindol binding to dopamine transporter of rat striatal membrane.
Measurement: Ki = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 264.76, ALogP 2.76, HBA 3, HBD 0, PSA 24.83, QED 0.77
Compound (SMILES): Oc1ccc(/N=N/c2ccc(O)cc2O)cc1
InChIKey: GRIWQSXMCRBQMQ-BUHFOSPRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Cytotoxic effect on EGF-receptor overexpressing HN5 squamous carcinoma cells
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 230.22, ALogP 3.22, HBA 5, HBD 3, PSA 85.41, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NOC(=O)CN(C(=O)OCc1ccccc1)P(=O)(O)O)C(=O)O
InChIKey: ZGLUIJIQMLCUIY-ROUUACIJSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory constant against thermolysin.
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 531.5, ALogP 1.8, HBA 8, HBD 5, PSA 191.8, QED 0.17
Compound (SMILES): C[C@H](NC(=O)C(CS)Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: AUJQAKJLNYFOHT-NUHJPDEHSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory constant against thermolysin.
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 323.42, ALogP -0.12, HBA 4, HBD 4, PSA 101.29, QED 0.5
Compound (SMILES): C[C@H](NC(=O)CC(=O)Cc1ccccc1)C(=O)NCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: FUHZUQWJUIRRSP-AWEZNQCLSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory constant against thermolysin.
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 426.43, ALogP 1.36, HBA 6, HBD 3, PSA 147.51, QED 0.3
Compound (SMILES): O=C(O)CC(=O)N[C@@H](CS)Cc1ccccc1
InChIKey: REPVVNYZORKKPQ-SNVBAGLBSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Concentration for 50% inhibition of activity of rat kidney enkephalinase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 253.32, ALogP 1.12, HBA 3, HBD 3, PSA 66.4, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1
InChIKey: JAISZXOUESMARL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 441.92, ALogP 4.07, HBA 7, HBD 2, PSA 110.53, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(O)c1
InChIKey: BYVAPURPCHCYSP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 427.89, ALogP 3.77, HBA 7, HBD 3, PSA 121.53, QED 0.53
Compound (SMILES): CCOC(C)=O.COc1ccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(OC)c1
InChIKey: CWHVNLJHFGRBKJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 457.92, ALogP 3.77, HBA 8, HBD 2, PSA 119.76, QED 0.55
Compound (SMILES): COc1ccc2c3ccnc(C)c3n(C)c2c1
InChIKey: LJQLTQRHIJBENP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 226.28, ALogP 3.04, HBA 3, HBD 0, PSA 27.05, QED 0.64
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChIKey: HPNSFSBZBAHARI-RUDMXATFSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.34, ALogP 2.73, HBA 5, HBD 2, PSA 93.06, QED 0.62
Compound (SMILES): COc1cccc(NCc2sccc2S(=O)(=O)Nc2onc(C)c2Br)c1.O=C(O)C(F)(F)F
InChIKey: LQOTZWSFJOEBOO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 458.36, ALogP 4.23, HBA 7, HBD 2, PSA 93.46, QED 0.55
Compound (SMILES): Cc1cc(C)cc(Nc2cc(-n3ccnc3-c3ccccc3)ncn2)c1
InChIKey: XZOWYZAWRJGOCK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Biochemical inhibition of phosphorylation of a poly-Glu/Tyr (4:1) peptide substrate by isolated vascular endothelial growth factor receptor 2 (cloned and expressed as a GST-fusion protein).
Measurement: IC50 = 1808 nM (pChEMBL 5.739999771118164)
Descriptors: MW 341.42, ALogP 4.69, HBA 5, HBD 1, PSA 55.63, QED 0.58
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-WBBXYVSWSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation of retinoic acid receptor RAR alpha
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CCC1=C(C(C)C)/C(=C/C(C)=C/C=C/C(C)=C\C(=O)O)CCC1
InChIKey: OZUIXDDSOLQKNK-KTBBHIKBSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P11416
Assay: Inhibition of binding to retinoid A receptor RAR alpha
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 314.47, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): CC(=C/C=C\C(C)=C\C(=O)O)/C=C1\CCCc2ccccc21
InChIKey: PPGNMFUMZSAZCW-BVTSRZRCSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P11416
Assay: Inhibition of binding to retinoid A receptor RAR alpha
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 294.39, ALogP 4.94, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): CC(=C/C(=O)O)/C=C/C=C(C)/C=C1\CCCc2ccccc21
InChIKey: PPGNMFUMZSAZCW-TXBLCUFMSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P11416
Assay: Inhibition of binding to retinoid A receptor RAR alpha
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 294.39, ALogP 4.94, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)nc1
InChIKey: ISFIWNACPUUPII-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 412.88, ALogP 3.45, HBA 7, HBD 2, PSA 114.19, QED 0.66
Compound (SMILES): CNC(=O)CP(=O)(O)C[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC
InChIKey: RCLWUYNVECLORN-AEFFLSMTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of degradation of radiolabeled rat skin type I collagen by semipurified human lung fibroblast collagenase
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 455.49, ALogP 1.15, HBA 5, HBD 4, PSA 133.83, QED 0.35
Compound (SMILES): Nc1ccnc2cc(Cl)ccc12
InChIKey: NDRZSRWMMUGOBP-UHFFFAOYSA-N
Target: Fermitin family homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQL6
Assay: Inhibition of His6-tagged KIND1 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 > 2500000 nM (pChEMBL 2.6019999980926514)
Descriptors: MW 178.62, ALogP 2.47, HBA 2, HBD 1, PSA 38.91, QED 0.67
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)N[C@@H](C)C(=O)O
InChIKey: LAFIJJOQVCCNOS-JQFCIGGWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of degradation of radiolabeled rat skin type I collagen by semipurified human lung fibroblast collagenase
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 393.48, ALogP 0.95, HBA 5, HBD 4, PSA 116.76, QED 0.44
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CCCN1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(N)=O
InChIKey: AOHCPDSHTLNBHH-IZYIBHHGSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory activity against rat plasma renin in vitro.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1214.44
Compound (SMILES): CC(=C\C=C\C(C)=C\C(=O)O)/C=C1\CCCc2ccccc21
InChIKey: PPGNMFUMZSAZCW-FRCHHHHOSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P11416
Assay: Inhibition of binding to retinoid A receptor RAR alpha
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 294.39, ALogP 4.94, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): CCC1=C(C(C)C)/C(=C/C(C)=C/C=C/C(C)=C/C(=O)O)CCC1
InChIKey: OZUIXDDSOLQKNK-WXVUQSRRSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P11416
Assay: Inhibition of binding to retinoid A receptor RAR alpha
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 314.47, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(Br)cc2)cc1
InChIKey: OQCGGTCJXFHCKQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 1 from the microsomal fraction of ram seminal vesicles
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 460.27, ALogP 4.69, HBA 4, HBD 1, PSA 63.99, QED 0.61
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-n3ccnc3C#N)n2)c1
InChIKey: FKSNGMRDHNSAAX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Biochemical inhibition of phosphorylation of a poly-Glu/Tyr (4:1) peptide substrate by isolated vascular endothelial growth factor receptor 2 (cloned and expressed as a GST-fusion protein).
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 290.33, ALogP 2.89, HBA 6, HBD 1, PSA 79.42, QED 0.8
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2)cc1
InChIKey: AGFFZHDTNWRYIP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 1 from the microsomal fraction of ram seminal vesicles
Measurement: IC50 = 85300 nM (pChEMBL 4.070000171661377)
Descriptors: MW 381.38, ALogP 3.93, HBA 4, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(F)cc2)cc1
InChIKey: GXNAENPMPUDFOF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 1 from the microsomal fraction of ram seminal vesicles
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 399.37, ALogP 4.07, HBA 4, HBD 1, PSA 63.99, QED 0.67
Compound (SMILES): O=C(O)CCn1cc(Cn2ccnc2)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21
InChIKey: LETDBYAQRZLVRD-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Compound was tested for TXA2 receptor antagonism by measuring its ability to inhibit contraction of rat aorta induced by the stable TXA2 agonist U-46,619 at 1 umol
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 442.47, ALogP 3.3, HBA 6, HBD 2, PSA 106.22, QED 0.44
Compound (SMILES): O=C(O)CCCc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: MPPXCGRXUNGPFS-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Compound was tested for TXA2 receptor antagonism by measuring its ability to inhibit contraction of rat aorta induced by the stable TXA2 agonist U-46,619 at 1 umol
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 353.83, ALogP 3.55, HBA 3, HBD 2, PSA 83.47, QED 0.8
Compound (SMILES): O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1OC1CC(O)C(O)C(CO)O1
InChIKey: DKUVOIUBCISXDG-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Binding affinity against Sodium/glucose co-transporter of isolated renal brush border membranes.
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 420.41, ALogP 0.83, HBA 9, HBD 6, PSA 156.91, QED 0.36
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2ccc(O)nn2)c1Br.O=C(O)C(F)(F)F
InChIKey: KEEMMYTXOCPYLA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 460.29, ALogP 2.36, HBA 9, HBD 3, PSA 147.31, QED 0.53
Compound (SMILES): Cc1nnc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)s1
InChIKey: YOKLRIXJYHUWAI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 419.9, ALogP 2.91, HBA 9, HBD 2, PSA 127.08, QED 0.65
Compound (SMILES): O=C(O)CN(C(=O)CCc1nc2c(F)c(F)cc(F)c2s1)c1ccccc1
InChIKey: ITQKUFCAMFKABI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibitory concentration against porcine lens aldose reductase (AR) with DL-glyceraldehyde as the substrate
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 394.37, ALogP 3.76, HBA 4, HBD 1, PSA 70.5, QED 0.65
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(Cl)cc2)cc1
InChIKey: PCXMETUNJZLBKE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 1 from the microsomal fraction of ram seminal vesicles
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 415.82, ALogP 4.58, HBA 4, HBD 1, PSA 63.99, QED 0.68
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: KSEMYSKMEIGWTM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 1 from the microsomal fraction of ram seminal vesicles
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 411.41, ALogP 3.94, HBA 5, HBD 1, PSA 73.22, QED 0.69
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-n3ccnc3N)n2)c1
InChIKey: AJDQTJYEJBYYOB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Biochemical inhibition of phosphorylation of a poly-Glu/Tyr (4:1) peptide substrate by isolated vascular endothelial growth factor receptor 2 (cloned and expressed as a GST-fusion protein).
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 280.34, ALogP 2.6, HBA 6, HBD 2, PSA 81.65, QED 0.77
Compound (SMILES): FC(F)(F)c1cccc(Nc2nccc(-n3ccnc3-c3ccccc3)n2)c1
InChIKey: DVZRCIHWWHNWKI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Biochemical inhibition of phosphorylation of a poly-Glu/Tyr (4:1) peptide substrate by isolated vascular endothelial growth factor receptor 2 (cloned and expressed as a GST-fusion protein).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 381.36, ALogP 5.09, HBA 5, HBD 1, PSA 55.63, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(N)cc2)cc1
InChIKey: UWJNNTMKYUUORB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 1 from the microsomal fraction of ram seminal vesicles
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 396.39, ALogP 3.51, HBA 5, HBD 2, PSA 90.01, QED 0.66
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-n3ccnc3-c3ccccn3)n2)c1
InChIKey: BKTXUKGSIOCCOG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Biochemical inhibition of phosphorylation of a poly-Glu/Tyr (4:1) peptide substrate by isolated vascular endothelial growth factor receptor 2 (cloned and expressed as a GST-fusion protein).
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 342.41, ALogP 4.08, HBA 6, HBD 1, PSA 68.52, QED 0.6
Compound (SMILES): Cc1cc(Nc2nccc(-n3ccnc3-c3ccccc3)n2)cc(C)n1
InChIKey: QPWLEFJRGRXTNN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Biochemical inhibition of phosphorylation of a poly-Glu/Tyr (4:1) peptide substrate by isolated vascular endothelial growth factor receptor 2 (cloned and expressed as a GST-fusion protein).
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 342.41, ALogP 4.08, HBA 6, HBD 1, PSA 68.52, QED 0.6
Compound (SMILES): C#CCNCc1cc2ccccc2n1C
InChIKey: YPOBCEDPUKMYCH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against Monoamine oxidase A
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 198.27, ALogP 1.9, HBA 2, HBD 1, PSA 16.96, QED 0.59
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PIAHHDWOBKPWQJ-LOSAGNLKSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory activity against rat plasma renin in vitro.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1045.26
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: BVXFMIRBKJJPOW-QSQFVUOQSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory activity against rat plasma renin in vitro.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 997.25, ALogP 2.27, HBA 10, HBD 9, PSA 286.91, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NPYRCTHITOIVLV-VEUFVCKOSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory activity against rat plasma renin in vitro.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1035.26
Compound (SMILES): O=C(O)CN(C(=S)CCc1nc2c(F)c(F)cc(F)c2s1)c1ccccc1
InChIKey: ILCWJPZBGKLKEM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibitory concentration against porcine lens aldose reductase (AR) with DL-glyceraldehyde as the substrate
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 410.44, ALogP 4.56, HBA 4, HBD 1, PSA 53.43, QED 0.48
Compound (SMILES): O=C(O)Cc1ccc(Cc2nc3c(F)c(F)cc(F)c3s2)cc1
InChIKey: FWVKJCTVGOMXEI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibitory concentration against porcine lens aldose reductase (AR) with DL-glyceraldehyde as the substrate
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 337.32, ALogP 3.93, HBA 3, HBD 1, PSA 50.19, QED 0.73
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2ccc3c(c2C)OCO3)c1Cl
InChIKey: NZCBNXIFYOIDAA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 455.9, ALogP 3.79, HBA 8, HBD 2, PSA 119.76, QED 0.6
Compound (SMILES): COc1cc(C#N)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)cc1OC
InChIKey: DDLQURLFWCNWJP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibition of endothelin binding to human Endothelin A receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 482.93, ALogP 3.64, HBA 9, HBD 2, PSA 143.55, QED 0.52
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-n3cc(C)nc3-c3ccccc3)n2)c1
InChIKey: CAKCSRYUEXZENU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Biochemical inhibition of phosphorylation of a poly-Glu/Tyr (4:1) peptide substrate by isolated vascular endothelial growth factor receptor 2 (cloned and expressed as a GST-fusion protein).
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 355.45, ALogP 5, HBA 5, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): C/C1=C/CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]2c2ccc(cc2C=O)C[C@H](Oc2ccccc2)CC1
InChIKey: NXVVFHWQTNXCCG-PRVSUOEESA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration to human cell division cycle 25B (Cdc25B)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 514.79, ALogP 9.97, HBA 2, HBD 0, PSA 26.3, QED 0.26
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(=O)Cc1ccccc1
InChIKey: CCCSUHMNNITCAO-VJBWXMMDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was measured for the inhibition of alpha-human thrombin by amidolytic assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 498.67, ALogP 1.63, HBA 5, HBD 4, PSA 156.9, QED 0.19
Compound (SMILES): Cc1csc(-c2cc(-c3nccn3C)c3n(c2=O)CCCc2ccncc2-3)n1
InChIKey: XRIXNULAASCVLG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits expressed in L(tk) cells
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 389.48, ALogP 3.69, HBA 7, HBD 0, PSA 65.6, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: MMZOSDMFRSWCAY-KMVXVDKCSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory activity against rat plasma renin in vitro.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 957.19, ALogP 1.34, HBA 10, HBD 9, PSA 286.91, QED 0.06
Compound (SMILES): Cc1cccc(C(=O)NCN2CCN(c3ccccc3C#N)CC2)c1
InChIKey: DNULYRGWTFLJQL-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.42, ALogP 2.38, HBA 4, HBD 1, PSA 59.37, QED 0.93
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PWTCNEOBJVXFBA-ZUVHIXNHSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory activity against rat plasma renin in vitro.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 971.21, ALogP 1.73, HBA 10, HBD 9, PSA 286.91, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CCCN1)[C@@H](O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: GDEMSSIGDPXKGA-FRWWJZMTSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory activity against rat plasma renin in vitro.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1116.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CCCN1)[C@@H](O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(N)=O
InChIKey: AHDASKUDHIOZPV-ZIJKPRODSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory activity against rat plasma renin in vitro.
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 1244.47
Compound (SMILES): Cc1cc(-c2ccc(NS(C)(=O)=O)cc2)n(-c2ccc(Br)cc2)n1
InChIKey: FJXCJWRRLVTBSO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 1 from the microsomal fraction of ram seminal vesicles
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 406.31, ALogP 3.98, HBA 4, HBD 1, PSA 63.99, QED 0.71
Compound (SMILES): Cc1cc(-c2ccc(NS(C)(=O)=O)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: GEUMKTAAPQZMEC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 1 from the microsomal fraction of ram seminal vesicles
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 361.85, ALogP 3.87, HBA 4, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): C/C1=C/CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]2c2ccc(cc2C(C)O)C[C@@](C)(O)CC1
InChIKey: VBUXMTFVEUFNRT-ZTKRSIBISA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration to human cell division cycle 25B (Cdc25B)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.77, ALogP 8.52, HBA 2, HBD 2, PSA 40.46, QED 0.41
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: VJJPUSNTGOMMGY-MRVIYFEKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human cytochrome P450 3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 588.56, ALogP 1.34, HBA 13, HBD 3, PSA 160.83, QED 0.43
Compound (SMILES): Nc1ncnc2c1ncn2C1C/C(=C/F)C(O)C1O
InChIKey: KOUXHHRRBXETSM-DJWKRKHSSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10760
Assay: Tested for binding affinity of compound against S-adenosyl-L-homocysteine hydrolase
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 265.25, ALogP -0.07, HBA 7, HBD 3, PSA 110.08, QED 0.67
Compound (SMILES): COC(=O)C(=O)O[C@H]1CC/C(C)=C\CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]2c2ccc(cc2C(=O)O)C1
InChIKey: DUVJAQMZHPJJOW-CKSMOQTFSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration to human cell division cycle 25B (Cdc25B)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 540.74, ALogP 7.49, HBA 5, HBD 1, PSA 89.9, QED 0.22
Compound (SMILES): C[C@@](Cc1ccccc1)(NC(=O)Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(N)=O
InChIKey: JOKNUQNDLIUBIZ-JVHFYALYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I][MePhe]-NKB from human NK3 receptor expressed in CHO cells
Measurement: IC50 = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 459.55, ALogP 2.27, HBA 4, HBD 4, PSA 121.52, QED 0.37
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cc(C(F)F)nn2-c2ccc(Cl)cc2)cc1
InChIKey: NHLJHJZGXAAQEQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 1 from the microsomal fraction of ram seminal vesicles
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 397.83, ALogP 4.5, HBA 4, HBD 1, PSA 63.99, QED 0.69