lovingscience/chembl-v37-raw-activities huggingface dataset:
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: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibitory concentration against aggrecanase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 475.44, ALogP 2.08, HBA 7, HBD 3, PSA 122.16, QED 0.43
Compound (SMILES): CO[C@]1(C(=O)NO)COCC[C@H]1S(=O)(=O)c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIKey: QDUBONLFDSIPOU-UYAOXDASSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibitory concentration against aggrecanase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 490.36, ALogP 3.03, HBA 7, HBD 2, PSA 111.16, QED 0.45
Compound (SMILES): COc1ccc(Oc2c(C)[nH]c3cc(S(C)(=O)=O)ccc23)cc1
InChIKey: ZEFPPDBVBWXRHW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 enzyme activity 
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 331.39, ALogP 3.68, HBA 4, HBD 1, PSA 68.39, QED 0.79
Compound (SMILES): O=C(O)c1cccc(N2C(=O)/C(=C/C3CCCCC3)SC2=S)c1
InChIKey: HOADRJRBKTWDSI-ZROIWOOFSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of JNK-stimulating phosphatase-1 (JSP-1)
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 347.46, ALogP 4.21, HBA 4, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): O=C1Nc2c(Cl)ccc(OCc3noc(O)n3)c2C2(CCCCC2)N1
InChIKey: FTTARRILKZGDNU-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 364.79, ALogP 3.3, HBA 6, HBD 3, PSA 109.51, QED 0.77
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc1
InChIKey: YODDOVXWAXEELX-DHDCSXOGSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of JNK-stimulating phosphatase-1 (JSP-1)
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 371.44, ALogP 3.8, HBA 5, HBD 1, PSA 66.84, QED 0.65
Compound (SMILES): CN(CCO)Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: WRFFIJFWYSNDEE-LOYHVIPDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-4 receptor
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 590.17, ALogP 2.85, HBA 6, HBD 3, PSA 88.15, QED 0.34
Compound (SMILES): COCCN(C)Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: UGBBDLMUDPROHP-FIRIVFDPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-4 receptor
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 604.2, ALogP 3.51, HBA 6, HBD 2, PSA 77.15, QED 0.35
Compound (SMILES): COc1ccc(Oc2c(C)[nH]c3cccc(S(C)(=O)=O)c23)cc1
InChIKey: NHYDZAXXUQBSOR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 enzyme activity 
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 331.39, ALogP 3.68, HBA 4, HBD 1, PSA 68.39, QED 0.79
Compound (SMILES): Cn1cncc1C(OCc1cn(C)c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: OWIMVCPAUUXHEZ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: inhibitory concentration needed to to reduce the bovine GGTase-catalyzed incorporation of [3H]-FPP into a biotin-linked K-ras (B) decapeptide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.92, ALogP 4.62, HBA 6, HBD 0, PSA 72.84, QED 0.43
Compound (SMILES): N#Cc1ccc(NCCNCC(=O)N2N=CC[C@H]2C#N)nc1
InChIKey: XNYVGGJJENHRBZ-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory concentration against rat dipeptidyl peptidase IV
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
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 = 0.1259 nM (pChEMBL 9.899999618530273)
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: 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 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 309.8, ALogP 2.97, HBA 3, HBD 3, PSA 76.38, QED 0.8
Compound (SMILES): CNCCOc1ccc(Cl)c2c1C1(CCCCC1)NC(=O)N2
InChIKey: UQZKFTSBRMZGHX-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 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 323.82, ALogP 3.23, HBA 3, HBD 3, PSA 62.39, QED 0.75
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1ccccc1O
InChIKey: HZCCNMVBAFUWEF-ICFOKQHNSA-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 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 317.8, ALogP 3.74, HBA 5, HBD 1, PSA 50.41, QED 0.78
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1cccc(O)c1
InChIKey: USLFVLJACFGLRO-ICFOKQHNSA-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 317.8, ALogP 3.74, HBA 5, HBD 1, PSA 50.41, QED 0.78
Compound (SMILES): Cn1cncc1C(OCc1cn(Cc2ccccc2C#N)c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: AVUINSKBUODDHF-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: inhibitory concentration needed to to reduce the bovine GGTase-catalyzed incorporation of [3H]-FPP into a biotin-linked K-ras (B) decapeptide
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 546.03, ALogP 6, HBA 7, HBD 0, PSA 96.63, QED 0.24
Compound (SMILES): CC(NCCc1cccs1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: YCTBURIPZZAXBL-XZCSRPJCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-4 receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 656.3, ALogP 5.39, HBA 6, HBD 3, PSA 76.71, QED 0.2
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-4 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 615.22, ALogP 3.44, HBA 6, HBD 4, PSA 88.74, QED 0.3
Compound (SMILES): CC(NC1CCC(N)CC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: RRSAQPDQQFYIRY-YXKAALAFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-4 receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 643.28, ALogP 4.35, HBA 6, HBD 4, PSA 102.73, QED 0.28
Compound (SMILES): CC(N[C@H]1CCCCC1N)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: YMSRZVAVBGVOIM-DOIGXTMPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-4 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 643.28, ALogP 4.35, HBA 6, HBD 4, PSA 102.73, QED 0.28
Compound (SMILES): O=CNc1cc([C@@H](O)CNCCc2ccc(OCCCc3ccccc3)cc2)ccc1O
InChIKey: PWTODVJZONGJTK-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity for human beta-2 adrenergic receptor
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 434.54, ALogP 3.84, HBA 5, HBD 4, PSA 90.82, QED 0.19
Compound (SMILES): Cc1ccccc1COc1ccc(S(=O)(=O)[C@@H]2CCOC[C@]2(O)C(=O)NO)cc1
InChIKey: XWNLDJDYIDRBJI-UYAOXDASSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibitory concentration against aggrecanase
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 421.47, ALogP 1.37, HBA 7, HBD 3, PSA 122.16, QED 0.48
Compound (SMILES): CO[C@]1(C(=O)NO)COCC[C@H]1S(=O)(=O)c1ccc(OCc2ccccc2Cl)cc1
InChIKey: UWLVDBFIOGAENY-UYAOXDASSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibitory concentration against aggrecanase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 455.92, ALogP 2.37, HBA 7, HBD 2, PSA 111.16, QED 0.49
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1cccc(C#N)c1
InChIKey: FPBYAAMXDNYNQB-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 = 5700 nM (pChEMBL 5.239999771118164)
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: 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 = 1630 nM (pChEMBL 5.789999961853027)
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: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibitory concentration against aggrecanase
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 enzyme activity 
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 enzyme activity 
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
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: 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 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration against human whole blood Prostaglandin G/H synthase 1 enzyme activity
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 enzyme activity 
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 335.43, ALogP 4.17, HBA 3, HBD 1, PSA 49.93, QED 0.78
Compound (SMILES): O=C(O)CCNCc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: QHORZWWWRAJLGS-FQLXRVMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-4 receptor
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 604.15, ALogP 2.99, HBA 6, HBD 4, PSA 114.01, QED 0.25
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCC2CCNCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: ZSOSLHPASNRCAN-CZNDPXEESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-4 receptor
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 629.25, ALogP 3.52, HBA 6, HBD 4, PSA 88.74, QED 0.27
Compound (SMILES): O=C1Nc2c(Cl)ccc(OCCN3CCOCC3)c2C2(CCCCC2)N1
InChIKey: NDIGGVVRAHQVPZ-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 379.89, ALogP 3.35, HBA 4, HBD 2, PSA 62.83, QED 0.84
Compound (SMILES): NCCOCCOc1ccc(Cl)c2c1C1(CCCCC1)NC(=O)N2
InChIKey: PHMHLMDLVDNVJG-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 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 353.85, ALogP 2.99, HBA 4, HBD 3, PSA 85.61, QED 0.69
Compound (SMILES): N#CC1CC=NN1C(=O)CNC1CCCCC1
InChIKey: UKNOPRISSXWHAU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory concentration against rat dipeptidyl peptidase IV
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 234.3, ALogP 1.02, HBA 4, HBD 1, PSA 68.49, QED 0.79
Compound (SMILES): N#Cc1ccc(NCCNCC(=O)N2N=CC[C@@H]2C#N)nc1
InChIKey: XNYVGGJJENHRBZ-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory concentration against rat dipeptidyl peptidase IV
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
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 IFNgamma-stimulated STAT3 activation in human AD293 cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 408.49, ALogP 1.75, HBA 7, HBD 2, PSA 105.59, QED 0.41
Compound (SMILES): Cn1cncc1C(OCc1cn(Cc2cccnc2Br)c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: BRLZCDTWHIVOEV-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: inhibitory concentration needed to to reduce the bovine GGTase-catalyzed incorporation of [3H]-FPP into a biotin-linked K-ras (B) decapeptide
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 600.9, ALogP 6.29, HBA 7, HBD 0, PSA 85.73, QED 0.2
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1cccc(-c2nn[nH]n2)c1
InChIKey: SKVDDXFAECGHTI-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 369.84, ALogP 3.21, HBA 7, HBD 1, PSA 84.64, QED 0.6
Compound (SMILES): C[C@H]1CN(Cc2ccccc2N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)[C@@H](C)CN1
InChIKey: HXNYGNARSWEPBQ-PKEWHSBVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-4 receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 629.25, ALogP 3.61, HBA 6, HBD 3, PSA 79.95, QED 0.35
Compound (SMILES): CC(NC1CC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: NHYYWMLPJGZTLX-BACCKDGZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-4 receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 586.18, ALogP 4.24, HBA 5, HBD 3, PSA 76.71, QED 0.35
Compound (SMILES): CC(NC1CCCC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: JNWGDHXQXYFGAM-RFIRWQGWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-4 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 614.23, ALogP 5.02, HBA 5, HBD 3, PSA 76.71, QED 0.32
Compound (SMILES): CC(NCc1ccco1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: UQMVIJQKWVLCJN-RFIRWQGWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-4 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 626.2, ALogP 4.87, HBA 6, HBD 3, PSA 89.85, QED 0.23
Compound (SMILES): CC(NCCc1ccccc1F)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: ACJLOAVPAVWLDZ-MIDVGDEHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-4 receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 668.26, ALogP 5.46, HBA 5, HBD 3, PSA 76.71, QED 0.2
Compound (SMILES): CNCC(O)COc1ccc(Cl)c2c1C1(CCCCC1)NC(=O)N2
InChIKey: NDMANJISKBTRSL-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 353.85, ALogP 2.59, HBA 4, HBD 4, PSA 82.62, QED 0.66
Compound (SMILES): Cc1cccc(-c2ccc(S(=O)(=O)[C@@H]3CCOC[C@]3(O)C(=O)NO)cc2)c1
InChIKey: ZIMPTCJSUZVWEK-IEBWSBKVSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibitory concentration against aggrecanase
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: 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 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 359.84, ALogP 3.66, HBA 5, HBD 1, PSA 67.48, QED 0.77
Compound (SMILES): O=CNc1cc([C@@H](O)CNCCc2ccc(OCCc3ccccc3)cc2)ccc1O
InChIKey: RNEBQVLNRXDFJF-VWLOTQADSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity for human beta-2 adrenergic receptor
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 420.51, ALogP 3.45, HBA 5, HBD 4, PSA 90.82, QED 0.2
Compound (SMILES): Cn1cncc1C(OCc1cn(Cc2ccc(C#N)cc2)c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: ARZZQBHVZBOAQB-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of [3H]FPP incorporation into biotin-linked K-ras decapeptide (CVLL) by bovine geranylgeranyltransferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.03, ALogP 6, HBA 7, HBD 0, PSA 96.63, QED 0.24
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1ccc(C(=O)O)cc1
InChIKey: CDWRTACTPFUHEY-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 = 4600 nM (pChEMBL 5.340000152587891)
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: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibitory concentration against aggrecanase
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibitory concentration against aggrecanase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibitory concentration against aggrecanase
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory concentration against Mu opioid receptor of guinea pig ileum
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 661.76, ALogP -0.52, HBA 11, HBD 7, PSA 248.88, QED 0.11
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1ccc(F)cc1
InChIKey: FJCRZXZLVGKCAE-SDXDJHTJSA-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 319.79, ALogP 4.17, HBA 4, HBD 0, PSA 30.18, QED 0.7
Compound (SMILES): Cc1[nH]c2cc(S(C)(=O)=O)ccc2c1Oc1ccc(F)cc1
InChIKey: VHSYYXRBWBHMNB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 enzyme activity 
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 319.36, ALogP 3.81, HBA 3, HBD 1, PSA 59.16, QED 0.8
Compound (SMILES): CS(=O)(=O)Cc1[nH]c2cc(S(C)(=O)=O)ccc2c1Sc1ccccc1Cl
InChIKey: SIATYTSEUSJUSR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 enzyme activity 
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 429.97, ALogP 3.92, HBA 5, HBD 1, PSA 84.07, QED 0.66
Compound (SMILES): Cc1[nH]c2cc(S(C)(=O)=O)ccc2c1Oc1ccc(Cl)cc1Cl
InChIKey: ZRFRMAUYISSNTM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 enzyme activity 
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 370.26, ALogP 4.98, HBA 3, HBD 1, PSA 59.16, QED 0.71
Compound (SMILES): CC/C=C1\SC(=S)N(c2cccc(C(=O)O)c2)C1=O
InChIKey: NUJAOLKIYZDFDT-WMZJFQQLSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of JNK-stimulating phosphatase-1 (JSP-1)
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 293.37, ALogP 3.04, HBA 4, HBD 1, PSA 57.61, QED 0.69
Compound (SMILES): Cn1cncc1C(OCc1cn(Cc2cccc(F)c2)c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: ACLAJGXZPMTKKQ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: inhibitory concentration needed to to reduce the bovine GGTase-catalyzed incorporation of [3H]-FPP into a biotin-linked K-ras (B) decapeptide
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 539.01, ALogP 6.27, HBA 6, HBD 0, PSA 72.84, QED 0.23
Compound (SMILES): O=C(NO)[C@@]1(O)COCC[C@H]1S(=O)(=O)c1ccc(OCc2cc(Cl)ccc2Cl)cc1
InChIKey: LPGGJWIOKRQQAT-IEBWSBKVSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibitory concentration against aggrecanase
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 476.33, ALogP 2.37, HBA 7, HBD 3, PSA 122.16, QED 0.43
Compound (SMILES): COC(=O)c1cccc(-c2nn(C)/c(=N/C3CCCCC3)s2)c1
InChIKey: GNNDTQIHBNTADU-ZCXUNETKSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 331.44, ALogP 3.17, HBA 6, HBD 0, PSA 56.48, QED 0.81
Compound (SMILES): CO[C@@H]1C[C@@H](/C(S)=N/CCc2ccccn2)N(C(=O)NCc2ccc(C(=O)N3CCCCc4sccc43)cc2Cl)C1
InChIKey: IKZPWUUGRFFROI-BVAGGSTKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Effective concentration for human Oxytocin receptor
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 612.22, ALogP 5.65, HBA 6, HBD 2, PSA 87.13, QED 0.2
Compound (SMILES): CO[C@@H]1C[C@@H](C(=O)N2CCC(N3CCCC3)CC2)N(C(=O)NCc2ccc(C(=O)N3CCCCc4sccc43)cc2Cl)C1
InChIKey: RIBXWDTWYCHBRT-NAKRPHOHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Effective concentration for human Oxytocin receptor
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 628.24, ALogP 4.77, HBA 6, HBD 1, PSA 85.43, QED 0.5
Compound (SMILES): CO[C@@H]1C[C@@H](C(=S)N2CCC(N3CCCC3)CC2)N(C(=O)NCc2ccc(C(=O)N3CCCCc4sccc43)cc2Cl)C1
InChIKey: YMDLBPBPLQWWAA-NAKRPHOHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Effective concentration for human Oxytocin receptor
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 644.31, ALogP 5.57, HBA 6, HBD 1, PSA 68.36, QED 0.42
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: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibitory concentration against aggrecanase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
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: 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 = 260 nM (pChEMBL 6.579999923706055)
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: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 enzyme activity 
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 enzyme activity 
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 364.42, ALogP 2.96, HBA 4, HBD 2, PSA 93.02, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc2c(Sc3ccc(F)cc3)c(C#N)[nH]c2c1
InChIKey: OHVHHRUUBCGBLX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 enzyme activity 
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 346.41, ALogP 3.73, HBA 4, HBD 1, PSA 73.72, QED 0.78
Compound (SMILES): Cc1ccc(Cl)c2c1C1(CCCCC1)NC(=O)N2
InChIKey: YUZKNPJTACEAKX-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 = 100 nM (pChEMBL 7)
Descriptors: MW 264.76, ALogP 3.94, HBA 1, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): Cc1[nH]c2cc(S(C)(=O)=O)ccc2c1Cc1ccccc1Cl
InChIKey: JGGHRZWTRXUNBK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 enzyme activity 
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 333.84, ALogP 4.12, HBA 2, HBD 1, PSA 49.93, QED 0.78
Compound (SMILES): COc1ccc(Cl)c2c1C1(CCCCC1)NC(=O)N2
InChIKey: CVJGVQVPEASPCK-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 280.76, ALogP 3.64, HBA 2, HBD 2, PSA 50.36, QED 0.82
Compound (SMILES): O=C(CNC1c2ccccc2-c2[nH]c3ccccc3c21)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: QOMCBCJZINTBMR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against rat cortex Acetylcholinesterase
Measurement: IC50 = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 478.64, ALogP 5.25, HBA 3, HBD 3, PSA 60.16, QED 0.32
Compound (SMILES): O=C(CNc1c2c(nc3ccccc13)CCCC2)NCC1CCN(c2ccccc2)CC1
InChIKey: FUOTYLVDNJWUSK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against rat cortex Acetylcholinesterase
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 428.58, ALogP 4.56, HBA 4, HBD 2, PSA 57.26, QED 0.6
Compound (SMILES): Cn1cncc1C(OCc1c(-c2cccc(Cl)c2)cc(C#N)n(C)c1=O)c1ccc(C#N)cc1
InChIKey: MVEQWLJJQYFYPG-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: inhibitory concentration needed to to reduce the bovine GGTase-catalyzed incorporation of [3H]-FPP into a biotin-linked K-ras (B) decapeptide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.93, ALogP 4.49, HBA 7, HBD 0, PSA 96.63, QED 0.41
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\C1CN2CCC1C2
InChIKey: YPZTUKIIGNIUGR-ICFOKQHNSA-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 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 320.85, ALogP 2.41, HBA 5, HBD 0, PSA 33.42, QED 0.85
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\C1CCCCC1
InChIKey: LMFDCYZISKJTLP-ICFOKQHNSA-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 307.85, ALogP 4.04, HBA 4, HBD 0, PSA 30.18, QED 0.82
Compound (SMILES): N#Cc1ccc(NCCNCC(=O)N2NCC[C@H]2C#N)nc1
InChIKey: LGFHPVODTMCAJE-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory concentration against rat dipeptidyl peptidase IV
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 299.34, ALogP -0.42, HBA 7, HBD 3, PSA 116.87, QED 0.61
Compound (SMILES): Cc1[nH]c2cc(S(C)(=O)=O)ccc2c1Sc1ccc(F)cc1F
InChIKey: ULIXZLFVBJBBTC-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 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 353.42, ALogP 4.31, HBA 3, HBD 1, PSA 49.93, QED 0.76
Compound (SMILES): COc1ccc(Sc2c(C)[nH]c3cc(S(C)(=O)=O)ccc23)cc1
InChIKey: VKZOHVGEVVBJLI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 enzyme activity 
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
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), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory concentration against rat dipeptidyl peptidase IV
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 208.26, ALogP 0.47, HBA 4, HBD 1, PSA 82.48, QED 0.73
Compound (SMILES): COC(=O)c1ccccc1-c1nn(C)/c(=N/C2CCCCC2)s1
InChIKey: TVVYBBRIJQLROV-ZCXUNETKSA-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 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 331.44, ALogP 3.17, HBA 6, HBD 0, PSA 56.48, QED 0.81
Compound (SMILES): Cn1nc(-c2ccccc2Cl)s/c1=N\C1CCCCC1
InChIKey: SKSNCAHJEOGQOC-ICFOKQHNSA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 307.85, ALogP 4.04, HBA 4, HBD 0, PSA 30.18, QED 0.82
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: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibitory concentration against aggrecanase
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 435.5, ALogP 1.68, HBA 7, HBD 3, PSA 122.16, QED 0.47
Compound (SMILES): CN(C)CC(O)COc1ccc(Cl)c2c1C1(CCCCC1)NC(=O)N2
InChIKey: JMXUDDPDPZDQBK-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 367.88, ALogP 2.94, HBA 4, HBD 3, PSA 73.83, QED 0.75
Compound (SMILES): O=C(O)CNCCOc1ccc(Cl)c2c1C1(CCCCC1)NC(=O)N2
InChIKey: CJAKHQQOVPIKRV-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 367.83, ALogP 2.69, HBA 4, HBD 4, PSA 99.69, QED 0.58
Compound (SMILES): O=CNc1cc([C@@H](O)CNCCc2cccc(OCCCCc3ccccc3)c2)ccc1O
InChIKey: QFBJPKMEGRWYBI-MHZLTWQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity for human beta-2 adrenergic receptor
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 448.56, ALogP 4.23, HBA 5, HBD 4, PSA 90.82, QED 0.17
Compound (SMILES): O=C(NO)[C@@]1(O)COCC[C@H]1S(=O)(=O)c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIKey: WJULIBHPWZXMJA-IEBWSBKVSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibitory concentration against aggrecanase
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 476.33, ALogP 2.37, HBA 7, HBD 3, PSA 122.16, QED 0.43
Compound (SMILES): CO[C@@H]1C[C@@H](C(=O)NCCc2ccccn2)N(C(=O)NCc2ccc(C(=O)N3CCCCc4sccc43)cc2Cl)C1
InChIKey: XDUDPLJFZCFHHJ-BVAGGSTKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Effective concentration for human Oxytocin receptor
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 596.15, ALogP 4.44, HBA 6, HBD 2, PSA 103.87, QED 0.4
Compound (SMILES): COC(=O)c1[nH]c2cc(S(C)(=O)=O)ccc2c1Sc1ccc(F)cc1
InChIKey: OCESVORQGXEAED-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 enzyme activity 
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 379.43, ALogP 3.65, HBA 5, HBD 1, PSA 76.23, QED 0.7
Compound (SMILES): Cn1cncc1C(OCc1cn(Cc2cccc(Cl)c2)c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: ZNCWTFCMFYQTSV-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: inhibitory concentration needed to to reduce the bovine GGTase-catalyzed incorporation of [3H]-FPP into a biotin-linked K-ras (B) decapeptide
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 555.47, ALogP 6.78, HBA 6, HBD 0, PSA 72.84, QED 0.21
Compound (SMILES): Cc1[nH]c2cc(S(C)(=O)=O)ccc2c1Cc1ccc(F)cc1F
InChIKey: HEQWADUEXFRBSK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 enzyme activity 
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 335.38, ALogP 3.75, HBA 2, HBD 1, PSA 49.93, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc2c(Sc3ccc(F)cc3)c(C(=O)O)[nH]c2c1
InChIKey: TVMALVXMWNEMNL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 enzyme activity 
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 365.41, ALogP 3.56, HBA 4, HBD 2, PSA 87.23, QED 0.74
Compound (SMILES): O=C1Nc2c(Cl)cccc2C2(CCCCC2)N1
InChIKey: JYCHFFXFIDUIDW-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 250.73, ALogP 3.63, HBA 1, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1c(O)cccc1C(=O)O
InChIKey: ZNYCEFWVYJWNGQ-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 = 1310 nM (pChEMBL 5.880000114440918)
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: 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 = 1370 nM (pChEMBL 5.860000133514404)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 enzyme activity 
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 333.84, ALogP 4.12, HBA 2, HBD 1, PSA 49.93, QED 0.78
Compound (SMILES): O=C(CNC1CCc2ccccc21)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: WSTKGMMNAPDCJA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against rat cortex Acetylcholinesterase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 391.56, ALogP 3.68, HBA 3, HBD 2, PSA 44.37, QED 0.72
Compound (SMILES): O=C(CNc1c2c(nc3ccccc13)CCCC2)NCCC1CCN(c2ccccc2)CC1
InChIKey: RSRHPDZRSHKIGL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against rat cortex Acetylcholinesterase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 442.61, ALogP 4.95, HBA 4, HBD 2, PSA 57.26, QED 0.54
Compound (SMILES): N#CC1CC=NN1C(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1
InChIKey: FARSJHLMCKSQJK-LYKKTTPLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory concentration against rat dipeptidyl peptidase IV
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 357.41, ALogP 1.52, HBA 6, HBD 2, PSA 120.81, QED 0.68
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: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of TNF-alpha-stimulated NF-kappaB p50 (unknown origin) expressed in HEK293 cells preincubated for 4 hrs followed by TNF-alpha challenge measured after 24 hrs by secreted alkaline phosphatase reporter assay
Measurement: IC50 = 49600 nM (pChEMBL 4.300000190734863)
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\C1CC2CCC1C2
InChIKey: FPUFTBBVURGYDG-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 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 319.86, ALogP 3.89, HBA 4, HBD 0, PSA 30.18, QED 0.83
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\C1CCCCCCC1
InChIKey: PLLXBKFNLGKGAQ-ZPHPHTNESA-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 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 335.9, ALogP 4.82, HBA 4, HBD 0, PSA 30.18, QED 0.77
Compound (SMILES): Cn1nc(-c2cccc(Cl)c2)s/c1=N\C1CCCCC1
InChIKey: LQYZIMHRPAYWSO-ICFOKQHNSA-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 307.85, ALogP 4.04, HBA 4, HBD 0, PSA 30.18, QED 0.82
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1ccc(O)c(C(=O)O)c1
InChIKey: RZUPSYPYOYBGEM-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 = 150 nM (pChEMBL 6.820000171661377)
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: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibitory concentration against aggrecanase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 476.33, ALogP 2.37, HBA 7, HBD 3, PSA 122.16, QED 0.43
Compound (SMILES): Cn1nc(-c2cccc(S(N)(=O)=O)c2)s/c1=N\C1CCCCC1
InChIKey: LUZWOXPDDXACLY-ICFOKQHNSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 352.49, ALogP 2.03, HBA 6, HBD 1, PSA 90.34, QED 0.92
Compound (SMILES): CO[C@@H]1C[C@@H](C(=O)N2CCCN(C)CC2)N(C(=O)NCc2ccc(C(=O)N3CCCCc4sccc43)cc2Cl)C1
InChIKey: QPZRQOXEDOMSOS-RDGATRHJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Effective concentration for human Oxytocin receptor
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 588.17, ALogP 3.85, HBA 6, HBD 1, PSA 85.43, QED 0.57
Compound (SMILES): Cn1nc(-c2ccccc2O)s/c1=N\C1CCCCC1
InChIKey: WBMNVLQRJXIFQG-NXVVXOECSA-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 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 289.4, ALogP 3.09, HBA 5, HBD 1, PSA 50.41, QED 0.92
Compound (SMILES): Cc1[nH]c2cc(S(C)(=O)=O)ccc2c1[S+]([O-])c1ccc(F)cc1
InChIKey: VNYCGFXZOQHLEM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 enzyme activity 
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 351.42, ALogP 3.19, HBA 3, HBD 1, PSA 72.99, QED 0.74
Compound (SMILES): O=CNc1cc([C@@H](O)CNCCc2ccc(OC3Cc4ccccc4C3)cc2)ccc1O
InChIKey: CTLPMPPAPOCJQW-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity for human beta-2 adrenergic receptor
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 432.52, ALogP 3.37, HBA 5, HBD 4, PSA 90.82, QED 0.22
Compound (SMILES): Cc1[nH]c2cc(S(C)(=O)=O)ccc2c1S(=O)(=O)c1ccc(F)cc1
InChIKey: QBEBCVYUOCHTBO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 enzyme activity 
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 367.42, ALogP 2.85, HBA 4, HBD 1, PSA 84.07, QED 0.72