lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCn1c2ccccc2c2ccccc21
InChIKey: ZAJJJOMMWPVJMH-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: In vitro inhibitory concentration against epithelial fatty acid binding protein(E-FABP)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 239.27, ALogP 3.27, HBA 2, HBD 1, PSA 42.23, QED 0.76
Compound (SMILES): O=C1Nc2c(Cl)cc(-c3cccnc3)cc2C2(CCCCC2)N1
InChIKey: XAWHAEXSGWDZIC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: In vitro inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 327.82, ALogP 4.7, HBA 2, HBD 2, PSA 54.02, QED 0.8
Compound (SMILES): CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CCNCC3)cc2)c1
InChIKey: AQPCFTUFFUSBNZ-HSZRJFAPSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.53, ALogP 3.53, HBA 4, HBD 2, PSA 68.16, QED 0.71
Compound (SMILES): O=C1Nc2c(Cl)cc(-c3ccncc3)cc2C2(CCCCC2)N1
InChIKey: FMESWXOJQKIMDP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: In vitro inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 327.82, ALogP 4.7, HBA 2, HBD 2, PSA 54.02, QED 0.8
Compound (SMILES): O=C(O)c1ccccc1S(=O)(=O)n1c2ccccc2c2ccccc21
InChIKey: WVHKYPINALNKJJ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: In vitro inhibitory concentration against heart and muscle fatty acid binding protein(H-FABP)
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 351.38, ALogP 3.73, HBA 4, HBD 1, PSA 76.37, QED 0.61
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cc(Cl)c4c(c3)C3(CCCCC3)NC(=O)N4)cc2)CC1
InChIKey: UNFGOVWIPVJXET-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: In vitro inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 452.99, ALogP 4.69, HBA 3, HBD 2, PSA 64.68, QED 0.69
Compound (SMILES): Cc1c(Br)cc(Br)c(NC(=O)CN2CCN(c3ccc(Br)cc3C#N)CC2)c1Br
InChIKey: YAGRRKYCTXMYMI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability to inhibit [3H]spiperone binding to human Dopamine receptor D4.4
Measurement: Ki = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 650.01, ALogP 5.68, HBA 4, HBD 1, PSA 59.37, QED 0.46
Compound (SMILES): Cc1ccc(Oc2ccc(S(=O)(=O)[C@@H]3CCOC[C@]3(O)C(=O)NO)cc2)cc1
InChIKey: OUPAYUKAUNZSER-IEBWSBKVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease 1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 407.44, ALogP 1.59, HBA 7, HBD 3, PSA 122.16, QED 0.51
Compound (SMILES): CC(C)C[C@H](Nc1cccc(-c2ccc(N3CCNCC3)cc2)c1)C(=O)NCC#N
InChIKey: MIKDFLKJUSAVHP-QHCPKHFHSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory concentration against human cathepsin B
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 405.55, ALogP 3.23, HBA 5, HBD 3, PSA 80.19, QED 0.59
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1
InChIKey: ATBAETXFFCOZOY-DAXSKMNVSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: In vitro inhibitory concentration against human mitogen-activated protein kinase-1 (MEK-1) by using [gamma-33P]-ATP] as radioligand
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 324.14, ALogP 0.07, HBA 4, HBD 4, PSA 112.37, QED 0.51
Compound (SMILES): Cc1ccccc1-c1ccc(S(=O)(=O)[C@@H]2CCOC[C@]2(O)C(=O)NO)cc1
InChIKey: LUTKRKPVCCDDOR-IEBWSBKVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease 1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 391.45, ALogP 1.46, HBA 6, HBD 3, PSA 112.93, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc2c(Sc3ccc(F)cc3)c(CO)[nH]c2c1
InChIKey: AFONTALJVCJYHK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 1 enzyme activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.42, ALogP 3.35, HBA 4, HBD 2, PSA 70.16, QED 0.76
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(CCCCC(=O)O)c3cc(OC)ccc32)cc1
InChIKey: JDNVFYCHZVXLHI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Binding affinity for mouse Prostanoid EP3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 437.54, ALogP 5.62, HBA 5, HBD 1, PSA 77.76, QED 0.39
Compound (SMILES): C#[N+][O-]
InChIKey: UXKUODQYLDZXDL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibitory constant against carbonic anhydrase IV
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 43.02, ALogP 0.45, HBA 1, HBD 0, PSA 27.42, QED 0.36
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(CC(=O)O)c3ccccc32)cc1
InChIKey: UOSTZGUQPUPGOE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Binding affinity for mouse Prostanoid EP3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 365.43, ALogP 4.44, HBA 4, HBD 1, PSA 68.53, QED 0.63
Compound (SMILES): CN(C)CCCNC(=O)c1cccc(-c2cc(Cl)c3c(c2)C2(CCCCC2)NC(=O)N3)c1
InChIKey: IAPOFRHTBMRGPF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: In vitro inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 455, ALogP 4.98, HBA 3, HBD 3, PSA 73.47, QED 0.54
Compound (SMILES): CC(C)C[C@H](Nc1cscc1-c1ccc(N2CCNCC2)cc1)C(=O)NCC#N
InChIKey: VMUVUIMPWWGDDN-FQEVSTJZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory concentration against humanized rabbit cathepsin K
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 411.58, ALogP 3.29, HBA 6, HBD 3, PSA 80.19, QED 0.58
Compound (SMILES): O=C(O)CCCn1c2ccccc2c2ccccc21
InChIKey: HQAKVYGASUTQHH-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: In vitro inhibitory concentration against heart and muscle fatty acid binding protein(H-FABP)
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 253.3, ALogP 3.66, HBA 2, HBD 1, PSA 42.23, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)CN2CCN(c3ccc(Br)cc3C#N)CC2)ccc1Br
InChIKey: XODCREZKVJXLKW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability to inhibit [3H]spiperone binding to human Dopamine receptor D4.4
Measurement: Ki = 54.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 492.22, ALogP 4.15, HBA 4, HBD 1, PSA 59.37, QED 0.7
Compound (SMILES): C#N
InChIKey: LELOWRISYMNNSU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against carbonic anhydrase II
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 27.03, ALogP 0.14, HBA 1, HBD 0, PSA 23.79, QED 0.37
Compound (SMILES): CC(C)C[C@H](Nc1ccccc1-c1ccc(N2CCNCC2)cc1)C(=O)NCC#N
InChIKey: WCQPSYKSQVVPTP-QHCPKHFHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against human cathepsin L
Measurement: IC50 = 2101 nM (pChEMBL 5.679999828338623)
Descriptors: MW 405.55, ALogP 3.23, HBA 5, HBD 3, PSA 80.19, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc2c(Sc3ccccc3Cl)c(C#N)[nH]c2c1
InChIKey: PHIZQTIQMIXTJV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 2 enzyme activity was determined
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 362.86, ALogP 4.25, HBA 4, HBD 1, PSA 73.72, QED 0.76
Compound (SMILES): COc1ccc(Sc2c(C#N)[nH]c3cc(S(C)(=O)=O)ccc23)c(Cl)c1
InChIKey: VCZLGEIZUGWHAL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 1 enzyme activity
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 392.89, ALogP 4.26, HBA 5, HBD 1, PSA 82.95, QED 0.72
Compound (SMILES): O=C(O)COc1ccc(Cl)c2c1C1(CCCCC1)NC(=O)N2
InChIKey: UMFXVVXAPUQWOC-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 324.76, ALogP 3.1, HBA 3, HBD 3, PSA 87.66, QED 0.8
Compound (SMILES): [F-]
InChIKey: KRHYYFGTRYWZRS-UHFFFAOYSA-M
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibitory activity against mouse carbonic anhydrase XIII expressed in Escherichia coli TOP 10
Measurement: Ki = 3000000 nM (pChEMBL 2.5199999809265137)
Descriptors: MW 19, ALogP -3, HBA 0, HBD 0, PSA 0, QED 0.26
Compound (SMILES): O=C1Nc2c(Cl)ccc(OCc3nn[nH]n3)c2C2(CCCCC2)N1
InChIKey: ORDCDFJDRJJITQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 348.79, ALogP 2.73, HBA 5, HBD 3, PSA 104.82, QED 0.79
Compound (SMILES): CN1CCN(C(=O)c2cccc(-c3cc(Cl)c4c(c3)C3(CCCCC3)NC(=O)N4)c2)CC1
InChIKey: DSLSJOVOZDIHMA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: In vitro inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 452.99, ALogP 4.69, HBA 3, HBD 2, PSA 64.68, QED 0.69
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(CCCC(=O)O)c3cc(OC)ccc32)cc1
InChIKey: OGNGNXGCXSFDBN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Binding affinity for mouse Prostanoid EP3 receptor
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 423.51, ALogP 5.23, HBA 5, HBD 1, PSA 77.76, QED 0.45
Compound (SMILES): CN(C)CCCNC(=O)c1ccc(-c2cc(Cl)c3c(c2)C2(CCCCC2)NC(=O)N3)cc1
InChIKey: MSQFNSFSIFBMMM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: In vitro inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 455, ALogP 4.98, HBA 3, HBD 3, PSA 73.47, QED 0.54
Compound (SMILES): CC(C)C[C@H](Nc1ccc(-c2ccc(N3CCNCC3)cc2)cc1)C(=O)NCC#N
InChIKey: DNRVBUZMGUEKCJ-QHCPKHFHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against human cathepsin L
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 405.55, ALogP 3.23, HBA 5, HBD 3, PSA 80.19, QED 0.59
Compound (SMILES): CC(C)C[C@H](Nc1cscc1Br)C(=O)NCC#N
InChIKey: KGJLXDHUTKATFA-JTQLQIEISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against human cathepsin L
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 330.25, ALogP 2.98, HBA 4, HBD 2, PSA 64.92, QED 0.79
Compound (SMILES): Cc1cccc(NC(=O)CN2CCN(c3ccccc3C#N)CC2)c1
InChIKey: IPAGYDFLTXLPDA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro ability to inhibit [3H]spiperone binding to human Dopamine receptor D4.4
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 334.42, ALogP 2.63, HBA 4, HBD 1, PSA 59.37, QED 0.93
Compound (SMILES): Cn1nc(-c2ccc(C(N)=O)cc2)s/c1=N\C1CCCCC1
InChIKey: ILHCAAUBKXDWAM-VLGSPTGOSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 316.43, ALogP 2.48, HBA 5, HBD 1, PSA 73.27, QED 0.94
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=S)N1CCCN(C)CC1
InChIKey: KSNHHKZYKYNBEI-NDEPHWFRSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]AVP from human oxytocin receptor expressed in CHO cells
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 600.79, ALogP 4.27, HBA 7, HBD 2, PSA 88.98, QED 0.43
Compound (SMILES): O=C(O)c1sccc1S(=O)(=O)n1c2ccccc2c2ccccc21
InChIKey: MSZGQUMLLPVAPJ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: In vitro inhibitory concentration against heart and muscle fatty acid binding protein(H-FABP)
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 357.41, ALogP 3.79, HBA 5, HBD 1, PSA 76.37, QED 0.61
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(C)ccc32)cc1
InChIKey: GKSICVCQOHLSNK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Binding affinity for mouse Prostanoid EP1 receptor
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 379.46, ALogP 4.75, HBA 4, HBD 1, PSA 68.53, QED 0.6
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(O)ccc32)cc1
InChIKey: MKBSAFKTKFOPHL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Binding affinity for mouse Prostanoid EP3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.43, ALogP 4.15, HBA 5, HBD 2, PSA 88.76, QED 0.6
Compound (SMILES): O=C1Nc2c(Cl)ccc(OCc3ccc(C(=O)O)o3)c2C2(CCCCC2)N1
InChIKey: VLZBPFMKLZZNRU-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 390.82, ALogP 4.5, HBA 4, HBD 3, PSA 100.8, QED 0.71
Compound (SMILES): Cc1[nH]c2cc(S(C)(=O)=O)ccc2c1C(=O)c1ccc(F)cc1
InChIKey: DTRRRMIIVDWNKP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 1 enzyme activity
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 331.37, ALogP 3.25, HBA 3, HBD 1, PSA 67, QED 0.75
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1cccc(C(=O)O)c1
InChIKey: ARXGWWJAFSVHBR-VLGSPTGOSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human Phosphodiesterase 3A3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 345.81, ALogP 3.73, HBA 5, HBD 1, PSA 67.48, QED 0.79
Compound (SMILES): CN(C)CCOc1ccc(Cl)c2c1C1(CCCCC1)NC(=O)N2
InChIKey: JQLMJSIJNBRCQZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 partially purified from MCF-7 cells
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 337.85, ALogP 3.57, HBA 3, HBD 2, PSA 53.6, QED 0.88
Compound (SMILES): CN(C)CCCOc1ccc(Cl)c2c1C1(CCCCC1)NC(=O)N2
InChIKey: RYMSZFRCYIQMRX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 partially purified from MCF-7 cells
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 351.88, ALogP 3.97, HBA 3, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1cccc(-c2noc(O)n2)c1
InChIKey: CLMXVSMJQABXJM-MNDPQUGUSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human Phosphodiesterase 3A3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 385.84, ALogP 3.79, HBA 8, HBD 1, PSA 89.33, QED 0.58
Compound (SMILES): Cc1cccc(COc2ccc(S(=O)(=O)[C@@H]3CCOC[C@]3(O)C(=O)NO)cc2)c1
InChIKey: UBFOQDMFNBRRSY-UYAOXDASSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease 1
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 421.47, ALogP 1.37, HBA 7, HBD 3, PSA 122.16, QED 0.48
Compound (SMILES): Cc1ccc(COc2ccc(S(=O)(=O)[C@@H]3CCOC[C@]3(O)C(=O)NO)cc2)cc1
InChIKey: VXZXTODNXJFRKF-UYAOXDASSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease 1
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 421.47, ALogP 1.37, HBA 7, HBD 3, PSA 122.16, QED 0.48
Compound (SMILES): O=C(NO)[C@@]1(O)COCC[C@H]1S(=O)(=O)c1ccc(OCc2ccccc2C(F)(F)F)cc1
InChIKey: FNCXJJHZBHAVJZ-IEBWSBKVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease 1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.44, ALogP 2.08, HBA 7, HBD 3, PSA 122.16, QED 0.43
Compound (SMILES): COc1ccc(Oc2c(C)[nH]c3cc(S(C)(=O)=O)ccc23)cc1
InChIKey: ZEFPPDBVBWXRHW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 1 enzyme activity
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 331.39, ALogP 3.68, HBA 4, HBD 1, PSA 68.39, QED 0.79
Compound (SMILES): O=C1Nc2c(Cl)ccc(OCc3noc(O)n3)c2C2(CCCCC2)N1
InChIKey: FTTARRILKZGDNU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 364.79, ALogP 3.3, HBA 6, HBD 3, PSA 109.51, QED 0.77
Compound (SMILES): COc1ccc(Oc2c(C)[nH]c3cccc(S(C)(=O)=O)c23)cc1
InChIKey: NHYDZAXXUQBSOR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 1 enzyme activity
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 331.39, ALogP 3.68, HBA 4, HBD 1, PSA 68.39, QED 0.79
Compound (SMILES): N#Cc1ccc(NCCNCC(=O)N2N=CC[C@H]2C#N)nc1
InChIKey: XNYVGGJJENHRBZ-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidyl peptidase IV in Caco-2 cell assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 297.32, ALogP 0.07, HBA 7, HBD 2, PSA 117.2, QED 0.72
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1
InChIKey: BPZSYCZIITTYBL-YJYMSZOUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at guinea pig trachea beta2-adrenergic receptor assessed as relaxation of histamine-induced tracheal ring contraction
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 344.41, ALogP 2.22, HBA 5, HBD 4, PSA 90.82, QED 0.41
Compound (SMILES): NCCOc1ccc(Cl)c2c1C1(CCCCC1)NC(=O)N2
InChIKey: FOZAKJPJCVQJGR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 partially purified from MCF-7 cells
Measurement: IC50 = 73200 nM (pChEMBL 4.130000114440918)
Descriptors: MW 309.8, ALogP 2.97, HBA 3, HBD 3, PSA 76.38, QED 0.8
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1cccc(O)c1
InChIKey: USLFVLJACFGLRO-ICFOKQHNSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human Phosphodiesterase 5 purified from MCF-7 cells
Measurement: IC50 = 10940 nM (pChEMBL 4.960000038146973)
Descriptors: MW 317.8, ALogP 3.74, HBA 5, HBD 1, PSA 50.41, QED 0.78
Compound (SMILES): CC(N[C@H]1CCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: YUWKIIAXKBDHDF-ULPYORLWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-1 receptor
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 615.22, ALogP 3.44, HBA 6, HBD 4, PSA 88.74, QED 0.3
Compound (SMILES): Cc1ccccc1COc1ccc(S(=O)(=O)[C@@H]2CCOC[C@]2(O)C(=O)NO)cc1
InChIKey: XWNLDJDYIDRBJI-UYAOXDASSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease 1
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 421.47, ALogP 1.37, HBA 7, HBD 3, PSA 122.16, QED 0.48
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1cccc(C#N)c1
InChIKey: FPBYAAMXDNYNQB-MNDPQUGUSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human Phosphodiesterase 3A3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 47210 nM (pChEMBL 4.329999923706055)
Descriptors: MW 326.81, ALogP 3.91, HBA 5, HBD 0, PSA 53.97, QED 0.72
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1cccc(C(N)=O)c1
InChIKey: HTILHUQOOLQNAG-MNDPQUGUSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human Phosphodiesterase 3A3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 344.83, ALogP 3.13, HBA 5, HBD 1, PSA 73.27, QED 0.79
Compound (SMILES): O=C(NO)[C@@]1(O)COCC[C@H]1S(=O)(=O)c1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: RQCXYESMODRPPY-IEBWSBKVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease 1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 441.89, ALogP 1.72, HBA 7, HBD 3, PSA 122.16, QED 0.46
Compound (SMILES): Cc1[nH]c2cc(S(C)(=O)=O)ccc2c1Oc1ccc(F)cc1F
InChIKey: RKNSLLSUFWWYCA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 1 enzyme activity
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 337.35, ALogP 3.95, HBA 3, HBD 1, PSA 59.16, QED 0.79
Compound (SMILES): Cc1[nH]c2cc(S(C)(=O)=O)ccc2c1Oc1ccc(Cl)cc1
InChIKey: RIRLWPVSGQEVRA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 1 enzyme activity
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 335.81, ALogP 4.33, HBA 3, HBD 1, PSA 59.16, QED 0.77
Compound (SMILES): Cc1ncc(CO)c(CO)c1O
InChIKey: LXNHXLLTXMVWPM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 169.18, ALogP 0.08, HBA 4, HBD 3, PSA 73.58, QED 0.59
Compound (SMILES): O=C1Nc2c(Cl)ccc(OCCCS(=O)(=O)O)c2C2(CCCCC2)N1
InChIKey: MZDYWLVQWRQFMV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 388.87, ALogP 3.29, HBA 4, HBD 3, PSA 104.73, QED 0.53
Compound (SMILES): COc1ccc(C(=O)c2c(C)[nH]c3cc(S(C)(=O)=O)ccc23)cc1
InChIKey: MYFWDGLYSFUJJV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 2 enzyme activity was determined
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 343.4, ALogP 3.12, HBA 4, HBD 1, PSA 76.23, QED 0.74
Compound (SMILES): Cc1[nH]c2cc(S(C)(=O)=O)ccc2c1Sc1ccc(F)cc1
InChIKey: UHGDAIAKKIZOFL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 1 enzyme activity
Measurement: IC50 = 55700 nM (pChEMBL 4.25)
Descriptors: MW 335.43, ALogP 4.17, HBA 3, HBD 1, PSA 49.93, QED 0.78
Compound (SMILES): N#Cc1ccc(NCCNCC(=O)N2N=CC[C@@H]2C#N)nc1
InChIKey: XNYVGGJJENHRBZ-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidyl peptidase IV in Caco-2 cell assay
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 297.32, ALogP 0.07, HBA 7, HBD 2, PSA 117.2, QED 0.72
Compound (SMILES): CC(=O)O[C@@H]1COC(=O)/C1=C/C[C@@H]1[C@@]2(CC[C@@H]3[C@](C)(CO)[C@H](O)CC[C@]31C)CO2
InChIKey: NAURXZFHWXEHHU-WNSJHVJWSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of NF-kappaB stimulated STAT3 activation in human AD293 cells incubated with NF-kappaB for 16 hrs followed by compound addition measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 408.49, ALogP 1.75, HBA 7, HBD 2, PSA 105.59, QED 0.41
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1cccc(-c2nn[nH]n2)c1
InChIKey: SKVDDXFAECGHTI-VLGSPTGOSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human Phosphodiesterase 3A3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 369.84, ALogP 3.21, HBA 7, HBD 1, PSA 84.64, QED 0.6
Compound (SMILES): Cc1cccc(-c2ccc(S(=O)(=O)[C@@H]3CCOC[C@]3(O)C(=O)NO)cc2)c1
InChIKey: ZIMPTCJSUZVWEK-IEBWSBKVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease 1
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 391.45, ALogP 1.46, HBA 6, HBD 3, PSA 112.93, QED 0.54
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1cccc(CC(=O)O)c1
InChIKey: XQYSTENIACNVMM-ZPHPHTNESA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human Phosphodiesterase 3A3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 8570 nM (pChEMBL 5.070000171661377)
Descriptors: MW 359.84, ALogP 3.66, HBA 5, HBD 1, PSA 67.48, QED 0.77
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1ccc(C(=O)O)cc1
InChIKey: CDWRTACTPFUHEY-VLGSPTGOSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human Phosphodiesterase 5 purified from MCF-7 cells
Measurement: IC50 = 40350 nM (pChEMBL 4.389999866485596)
Descriptors: MW 345.81, ALogP 3.73, HBA 5, HBD 1, PSA 67.48, QED 0.79
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)[C@@H]3CCOC[C@]3(O)C(=O)NO)cc2)cc1
InChIKey: JIAWWQZPHLPQPH-IEBWSBKVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease 1
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 391.45, ALogP 1.46, HBA 6, HBD 3, PSA 112.93, QED 0.54
Compound (SMILES): O=C(NO)[C@@]1(O)COCC[C@H]1S(=O)(=O)c1ccc(OCc2ccccc2Cl)cc1
InChIKey: OTYJRWAMIOUIHN-IEBWSBKVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease 1
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 441.89, ALogP 1.72, HBA 7, HBD 3, PSA 122.16, QED 0.46
Compound (SMILES): O=C(NO)[C@@]1(O)COCC[C@H]1S(=O)(=O)c1ccc(OCc2cccc(Cl)c2)cc1
InChIKey: OUHOPXMPDCBZLB-IEBWSBKVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease 1
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 441.89, ALogP 1.72, HBA 7, HBD 3, PSA 122.16, QED 0.46
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1CSSC[C@H](C(N)=O)NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)CNC1=O
InChIKey: NLNQRXBCJMAZFC-GPJHCHHRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory concentration against Delta opioid receptor of mouse vas deferens
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 661.76, ALogP -0.52, HBA 11, HBD 7, PSA 248.88, QED 0.11
Compound (SMILES): Cc1[nH]c2cc(S(C)(=O)=O)ccc2c1Oc1ccc(F)cc1
InChIKey: VHSYYXRBWBHMNB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 1
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 319.36, ALogP 3.81, HBA 3, HBD 1, PSA 59.16, QED 0.8
Compound (SMILES): Cc1[nH]c2cc(S(C)(=O)=O)ccc2c1Oc1ccc(Cl)cc1Cl
InChIKey: ZRFRMAUYISSNTM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 1 enzyme activity
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 370.26, ALogP 4.98, HBA 3, HBD 1, PSA 59.16, QED 0.71
Compound (SMILES): O=C(NO)[C@@]1(O)COCC[C@H]1S(=O)(=O)c1ccc(OCc2cc(Cl)ccc2Cl)cc1
InChIKey: LPGGJWIOKRQQAT-IEBWSBKVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease 1
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 476.33, ALogP 2.37, HBA 7, HBD 3, PSA 122.16, QED 0.43
Compound (SMILES): Cc1ccc(C)c(COc2ccc(S(=O)(=O)[C@@H]3CCOC[C@]3(O)C(=O)NO)cc2)c1
InChIKey: NXFDHNJDXVCAMS-TZIWHRDSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease 1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.5, ALogP 1.68, HBA 7, HBD 3, PSA 122.16, QED 0.47
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1cccc(C(=O)O)c1O
InChIKey: DJXDQVVNDSVVRH-VLGSPTGOSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human Phosphodiesterase 3A3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 9830 nM (pChEMBL 5.010000228881836)
Descriptors: MW 361.81, ALogP 3.44, HBA 6, HBD 2, PSA 87.71, QED 0.75
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1ccc(F)c(C(=O)O)c1
InChIKey: RTVAXMAAIDVFHH-MNDPQUGUSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 363.8, ALogP 3.87, HBA 5, HBD 1, PSA 67.48, QED 0.77
Compound (SMILES): COc1ccc(Cc2c(C)[nH]c3cc(S(C)(=O)=O)ccc23)cc1
InChIKey: YCMQQDZQXUJCTD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 1 enzyme activity
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 329.42, ALogP 3.48, HBA 3, HBD 1, PSA 59.16, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc2c(Sc3ccc(F)cc3)c(C(N)=O)[nH]c2c1
InChIKey: TXPRFIRYMHWJRY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 1 enzyme activity
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 364.42, ALogP 2.96, HBA 4, HBD 2, PSA 93.02, QED 0.74
Compound (SMILES): COc1ccc(Sc2c(C)[nH]c3cc(S(C)(=O)=O)ccc23)cc1
InChIKey: VKZOHVGEVVBJLI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 1 enzyme activity
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 347.46, ALogP 4.04, HBA 4, HBD 1, PSA 59.16, QED 0.77
Compound (SMILES): CCC(C)[C@@H](N)C(=O)N1N=CCC1C#N
InChIKey: WQIOWTVCAGKCLE-AMDVSUOASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidyl peptidase IV in Caco-2 cell assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 208.26, ALogP 0.47, HBA 4, HBD 1, PSA 82.48, QED 0.73
Compound (SMILES): Cc1ccc(COc2ccc(S(=O)(=O)[C@@H]3CCOC[C@]3(O)C(=O)NO)cc2)c(C)c1
InChIKey: YPTZORUBNMNKDA-TZIWHRDSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease 1
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 435.5, ALogP 1.68, HBA 7, HBD 3, PSA 122.16, QED 0.47
Compound (SMILES): O=C(NO)[C@@]1(O)COCC[C@H]1S(=O)(=O)c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIKey: WJULIBHPWZXMJA-IEBWSBKVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease 1
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 476.33, ALogP 2.37, HBA 7, HBD 3, PSA 122.16, QED 0.43
Compound (SMILES): COC(=O)c1[nH]c2cc(S(C)(=O)=O)ccc2c1Sc1ccc(F)cc1
InChIKey: OCESVORQGXEAED-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 1 enzyme activity
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 379.43, ALogP 3.65, HBA 5, HBD 1, PSA 76.23, QED 0.7
Compound (SMILES): Cc1[nH]c2cc(S(C)(=O)=O)ccc2c1Cc1ccc(F)cc1F
InChIKey: HEQWADUEXFRBSK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 1 enzyme activity
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 335.38, ALogP 3.75, HBA 2, HBD 1, PSA 49.93, QED 0.79
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1c(O)cccc1C(=O)O
InChIKey: ZNYCEFWVYJWNGQ-VLGSPTGOSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human Phosphodiesterase 3A3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 49420 nM (pChEMBL 4.309999942779541)
Descriptors: MW 361.81, ALogP 3.44, HBA 6, HBD 2, PSA 87.71, QED 0.75
Compound (SMILES): Cc1cccc(C(=O)O)c1/N=c1\sc(-c2ccc(Cl)cc2)nn1C
InChIKey: JSGVQCIPGFMKPW-ZPHPHTNESA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human Phosphodiesterase 3A3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 20540 nM (pChEMBL 4.690000057220459)
Descriptors: MW 359.84, ALogP 4.04, HBA 5, HBD 1, PSA 67.48, QED 0.77
Compound (SMILES): Cc1[nH]c2cc(S(C)(=O)=O)ccc2c1Cc1ccc(Cl)cc1
InChIKey: ITXKLTRVWHOZFH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 1 enzyme activity
Measurement: IC50 = 71100 nM (pChEMBL 4.150000095367432)
Descriptors: MW 333.84, ALogP 4.12, HBA 2, HBD 1, PSA 49.93, QED 0.78
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O
InChIKey: BOJKULTULYSRAS-OTESTREVSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 activation in human AD293 cells incubated with IL-6 for 16 hrs followed by compound addition measured after 6 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.46, ALogP 1.96, HBA 5, HBD 3, PSA 86.99, QED 0.41
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1ccc(O)c(C(=O)O)c1
InChIKey: RZUPSYPYOYBGEM-VLGSPTGOSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human Phosphodiesterase 3A3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 361.81, ALogP 3.44, HBA 6, HBD 2, PSA 87.71, QED 0.75
Compound (SMILES): O=C(NO)[C@@]1(O)COCC[C@H]1S(=O)(=O)c1ccc(OCc2c(Cl)cccc2Cl)cc1
InChIKey: JITKRVBMGWVILD-IEBWSBKVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease 1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 476.33, ALogP 2.37, HBA 7, HBD 3, PSA 122.16, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: DTHNMHAUYICORS-KTKZVXAJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1R (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 30 mins by HTRF method
Measurement: EC50 = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 3297.68
Compound (SMILES): O=C(NO)[C@@]1(O)COCC[C@H]1S(=O)(=O)c1ccc(OCc2cccc(Cl)c2Cl)cc1
InChIKey: SPZLSWDAZSYJAK-VQIMIIECSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against matrix metalloprotease 1
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 476.33, ALogP 2.37, HBA 7, HBD 3, PSA 122.16, QED 0.43
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)SC1=S
InChIKey: KDHQPBOMSXIRRL-YBEGLDIGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human full-length GST-fused PTP1B expressed in bacterial expression system using pNPP as substrate
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 385.47, ALogP 3.55, HBA 5, HBD 1, PSA 66.84, QED 0.61
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2cccc(OCc3ccccc3)c2)SC1=S
InChIKey: DHUZZZSRYGMFNN-YBEGLDIGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human full-length GST-fused PTP1B expressed in bacterial expression system using pNPP as substrate
Measurement: IC50 = 43100 nM (pChEMBL 4.369999885559082)
Descriptors: MW 385.47, ALogP 3.55, HBA 5, HBD 1, PSA 66.84, QED 0.61
Compound (SMILES): CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC
InChIKey: OZLPUNFFCJDMJD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 510.83, ALogP 5.45, HBA 3, HBD 0, PSA 27.69, QED 0.21
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC
InChIKey: YXSLJKQTIDHPOT-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 929.16, ALogP 8.07, HBA 12, HBD 0, PSA 126.44, QED 0.04
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1
InChIKey: GVEAYVLWDAFXET-XGHATYIMSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.88, ALogP 6.11, HBA 4, HBD 0, PSA 52.6, QED 0.3
Compound (SMILES): O=C(Nc1ncnc2oc(-c3ccccc3)cc12)C1CCCC1
InChIKey: NJTNOAYYSGUBCP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 307.35, ALogP 4.02, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): Cc1nc(C#Cc2ccc(-c3cccnc3)nc2)cs1
InChIKey: PTKUANYKLGZFAX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]R214127 from rat cloned mGluR1 receptor expressed in CHO-T-Rex cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 277.35, ALogP 3.31, HBA 4, HBD 0, PSA 38.67, QED 0.64
Compound (SMILES): Cc1nc(C#Cc2cccc(-c3ccccc3)c2)cs1
InChIKey: JWWDWRFQBGXCEK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as glutamate-induced calcium flux preincubated for 140 sec before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 3.05 nM (pChEMBL 8.520000457763672)
Descriptors: MW 275.38, ALogP 4.52, HBA 2, HBD 0, PSA 12.89, QED 0.6
Compound (SMILES): N#Cc1c(C2CCCNC2)cc(-c2ccccc2O)nc1N
InChIKey: CDNQNPSWFHDZDZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of I-kappa-B-kinase alpha
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 294.36, ALogP 2.38, HBA 5, HBD 3, PSA 94.96, QED 0.79
Compound (SMILES): Cc1ccc(-c2cc3c(NC(=O)C4CC4)ncnc3o2)cc1
InChIKey: NITFTDTXTHHURN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 18337.4 nM (pChEMBL 4.739999771118164)
Descriptors: MW 293.33, ALogP 3.55, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): COc1ccc(-c2cc3c(NC(=O)C4CCCC4)ncnc3o2)cc1
InChIKey: CFCRCCSSNULXBB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 337.38, ALogP 4.03, HBA 5, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): Cc1nc(C#Cc2ccc(-c3ccccc3)nc2)cs1
InChIKey: OUYHNXKLIHUODF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as glutamate-induced calcium flux preincubated for 140 sec before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 276.36, ALogP 3.91, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: MMGXOGPDBICRQF-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory activity against coagulation factor Kallikrein
Measurement: Ki = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 483.04, ALogP 5.66, HBA 6, HBD 1, PSA 63.3, QED 0.38
Compound (SMILES): O=C(c1cc2ccccc2n1Cc1cc(-c2ccc(Cl)s2)on1)N1CCC(Nc2ccncc2)CC1
InChIKey: MGMRQNKJMRCNMF-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against human tissue plasminogen activator
Measurement: Ki = 64010 nM (pChEMBL 4.190000057220459)
Descriptors: MW 518.04, ALogP 6.17, HBA 7, HBD 1, PSA 76.19, QED 0.29
Compound (SMILES): Cc1cccc(-c2n[nH]cc2-c2ccc3ncccc3n2)n1
InChIKey: LBPKYPYHDKKRFS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant Activin A receptor type II-like kinase (ALK5) expressed in baculovirus/Sf9 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 287.33, ALogP 3.39, HBA 4, HBD 1, PSA 67.35, QED 0.61
Compound (SMILES): N#Cc1c(C2CCNCC2)cc(-c2c(O)cccc2OCC2CC2)nc1N
InChIKey: DYVFBWXIOCLHPP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk protein tyrosine kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 364.45, ALogP 3.16, HBA 6, HBD 3, PSA 104.19, QED 0.75
Compound (SMILES): CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(O)cc3)c2O)O1
InChIKey: IQHPDUUSMBMDGN-WEVVVXLNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine iodide as substrate by spectrophotometry based Ellman's method
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 322.36, ALogP 4.18, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): CN(CC[C@@H](Oc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1)CC(=O)O
InChIKey: FDORQEIHOKEJNX-HSZRJFAPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.46, ALogP 5.02, HBA 3, HBD 1, PSA 49.77, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccccc1)OCc1ccccc1
InChIKey: NGHOLYJTSCBCGC-VAWYXSNFSA-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 238.29, ALogP 3.44, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1
InChIKey: ADRQFDIWPRFKSP-RUDMXATFSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccccc2)cc1)Cc1ccc(F)cc1F
InChIKey: JFMRDJSHFJJWFS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of dexamethasone-induced glucocorticoid receptor mediated alkaline phosphatase activity
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 508.59, ALogP 6.64, HBA 4, HBD 1, PSA 58.64, QED 0.28