lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CC(Oc1cccc(Br)c1)C(=O)NCC#N
InChIKey: YCAXLTQONRRRPH-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory concentration against humanized rabbit cathepsin K
Measurement: IC50 = 1475 nM (pChEMBL 5.829999923706055)
Descriptors: MW 325.21, ALogP 2.88, HBA 3, HBD 1, PSA 62.12, QED 0.82
Compound (SMILES): CC(C)COC(=O)N[C@H](C(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)ccc(OC(C)C(=O)O)c1F)C(C)C
InChIKey: DWKJSANEXFKFAV-OREDKOAVSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 744.82, ALogP 4.82, HBA 7, HBD 4, PSA 163.37, QED 0.17
Compound (SMILES): CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CCNCC3)cc2)c1
InChIKey: AQPCFTUFFUSBNZ-HSZRJFAPSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 390.53, ALogP 3.53, HBA 4, HBD 2, PSA 68.16, QED 0.71
Compound (SMILES): CN1CCN(CCCOc2ccc(-c3cc(-c4ccc(F)cc4)no3)cc2)CC1
InChIKey: TWMURRWARVODEL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibitory concentration against interleukin-8 receptor of human neutrophils by using [125I]IL-8 (0.125 nM) as radioligand
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.48, ALogP 4.16, HBA 5, HBD 0, PSA 41.74, QED 0.56
Compound (SMILES): O=C1Nc2c(Cl)cc(-c3ccncc3)cc2C2(CCCCC2)N1
InChIKey: FMESWXOJQKIMDP-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: In vitro inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 327.82, ALogP 4.7, HBA 2, HBD 2, PSA 54.02, QED 0.8
Compound (SMILES): N[C@@H](CC(=O)N1CCSC1)Cc1ccncc1
InChIKey: WEPLQEOQANFTCB-LLVKDONJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidyl peptidase IV
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 251.35, ALogP 0.87, HBA 4, HBD 1, PSA 59.22, QED 0.86
Compound (SMILES): N[C@@H](CC(=O)N1CCSC1)Cc1ccsc1
InChIKey: FCVIHBMHLJJCJG-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidyl peptidase IV
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 256.4, ALogP 1.54, HBA 4, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): CC(C)CC(Oc1ccc(Br)cc1)C(=O)NCC#N
InChIKey: XDTATJMOQRKUFX-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory concentration against humanized rabbit cathepsin K
Measurement: IC50 = 2999 nM (pChEMBL 5.519999980926514)
Descriptors: MW 325.21, ALogP 2.88, HBA 3, HBD 1, PSA 62.12, QED 0.82
Compound (SMILES): CN1CCN(COc2ccc(-c3cc(-c4ccccn4)on3)cc2)CC1
InChIKey: OENAZTFZHICAGM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibitory concentration against interleukin-8 receptor of human neutrophils by using [125I]IL-8 (0.125 nM) as radioligand
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 350.42, ALogP 2.99, HBA 6, HBD 0, PSA 54.63, QED 0.71
Compound (SMILES): CN(C)CCCOc1ccc(-c2cc(-c3ccccc3)no2)cc1
InChIKey: OQYJYAFYWVSRFV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibitory concentration against interleukin-8 receptor of human neutrophils by using [125I]IL-8 (0.125 nM) as radioligand
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 322.41, ALogP 4.34, HBA 4, HBD 0, PSA 38.5, QED 0.61
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccc3c2CNC3=O)cc1
InChIKey: YKRMRHXPPNGGCU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (KDR)
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 357.41, ALogP 4.55, HBA 2, HBD 3, PSA 70.23, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)cc1
InChIKey: HDYAQZTYJSNOEK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (KDR)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 357.41, ALogP 4.55, HBA 2, HBD 3, PSA 70.23, QED 0.64
Compound (SMILES): N#CC1CC=NN1C(=O)CNC1CCC(NC(=O)c2ccccc2)CC1
InChIKey: LHXVELCZHKVXNJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory concentration against rat dipeptidyl peptidase IV
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 353.43, ALogP 1.43, HBA 5, HBD 2, PSA 97.59, QED 0.84
Compound (SMILES): CC(C)(C)NCC(=O)N1N=CCC1C#N
InChIKey: ZRDXHRIXOKLFJE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory concentration against rat dipeptidyl peptidase IV
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 208.26, ALogP 0.48, HBA 4, HBD 1, PSA 68.49, QED 0.72
Compound (SMILES): O=C(O)c1ccccc1S(=O)(=O)n1c2ccccc2c2ccccc21
InChIKey: WVHKYPINALNKJJ-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Inhibition of FABP5 (unknown origin)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 351.38, ALogP 3.73, HBA 4, HBD 1, PSA 76.37, QED 0.61
Compound (SMILES): Oc1cc(C(F)(F)F)nc(NCc2ccccc2Cl)n1
InChIKey: YCDHBMLNLUXXLA-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against A-FABP (Adipocyte fatty acid binding protein)
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 303.67, ALogP 3.47, HBA 4, HBD 2, PSA 58.04, QED 0.91
Compound (SMILES): Oc1cc(C(F)(F)F)nc(NCc2ccc(-c3ccccc3)cc2)n1
InChIKey: QAQWDOPADPUECP-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against A-FABP (Adipocyte fatty acid binding protein)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.32, ALogP 4.48, HBA 4, HBD 2, PSA 58.04, QED 0.73
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cc(Cl)c4c(c3)C3(CCCCC3)NC(=O)N4)cc2)CC1
InChIKey: UNFGOVWIPVJXET-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: In vitro inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
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: Agonist activity was calculated in calcium flux assay using HEK293 cells co-transfected with human Dopamine receptor D4.4 and Galphaqo5
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 650.01, ALogP 5.68, HBA 4, HBD 1, PSA 59.37, QED 0.46
Compound (SMILES): COc1ccc2c(ccn2S(=O)(=O)c2ccsc2C(=O)O)c1
InChIKey: VQIYNXAHWZQTML-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against adipocyte fatty acid binding protein(A-FABP)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 337.38, ALogP 2.65, HBA 6, HBD 1, PSA 85.6, QED 0.79
Compound (SMILES): Oc1cc(C(F)(F)F)nc(CCc2ccccc2)n1
InChIKey: YOCQIPVDBZLADD-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against A-FABP (Adipocyte fatty acid binding protein)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.24, ALogP 2.99, HBA 3, HBD 1, PSA 46.01, QED 0.93
Compound (SMILES): COc1ccc(CCc2nc(O)cc(C(F)(F)F)n2)cc1
InChIKey: UODSYYKHDOZKNE-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against A-FABP (Adipocyte fatty acid binding protein)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.26, ALogP 2.99, HBA 4, HBD 1, PSA 55.24, QED 0.94
Compound (SMILES): Cc1ccc(Oc2ccc(S(=O)(=O)[C@@H]3CCOC[C@]3(O)C(=O)NO)cc2)cc1
InChIKey: OUPAYUKAUNZSER-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 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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human cathepsin S
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 405.55, ALogP 3.23, HBA 5, HBD 3, PSA 80.19, QED 0.59
Compound (SMILES): CN1CCN(CCCOc2ccc(-c3cc(-c4cccc(C(F)(F)F)c4)no3)cc2)CC1
InChIKey: JAYXOYIRNYUIMZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibitory concentration against interleukin-8 receptor of human neutrophils by using [125I]IL-8 (0.125 nM) as radioligand
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 445.49, ALogP 5.04, HBA 5, HBD 0, PSA 41.74, QED 0.48
Compound (SMILES): CCC(C)[C@H](NC(=O)CCCCCCCCCCCNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/C(=O)O)C(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NIAMENBRMBAMLB-CTCDZVCSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against Human immunodeficiency virus-1 protease
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 820, ALogP 2.09, HBA 8, HBD 8, PSA 268.98, QED 0.03
Compound (SMILES): CCC(C)[C@H](NC(=O)CCCCCCCCCCCNC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/C(=O)O)C(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NIAMENBRMBAMLB-WMTGMBDASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against Human immunodeficiency virus-1 protease
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 820, ALogP 2.09, HBA 8, HBD 8, PSA 268.98, QED 0.03
Compound (SMILES): CCC(C)[C@H](NC(=O)CCCCCCCCCCCNC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)/C=C/C(=O)O)C(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NIAMENBRMBAMLB-MLPYKRGDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against Human immunodeficiency virus-1 protease
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 820, ALogP 2.09, HBA 8, HBD 8, PSA 268.98, QED 0.03
Compound (SMILES): CCC(C)[C@H](NC(=O)CCCCCCCCCCCNC(=O)CNC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/C(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ALLAFRKTPZNMHZ-QZOKKDONSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against Human immunodeficiency virus-1 protease
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 891.08, ALogP 1.59, HBA 9, HBD 9, PSA 298.08, QED 0.04
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1
InChIKey: ATBAETXFFCOZOY-DAXSKMNVSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: In vitro inhibitory concentration against human casein kinase 1 delta (CK1 delta) by using [gamma-33P]-ATP] as radioligand
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
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: 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(Nc1ccc(-c2cccc3c2CNC3=O)cc1)Nc1ccc(C(F)(F)F)cc1
InChIKey: YVMPCLMMNBMFFZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (KDR)
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 411.38, ALogP 5.26, HBA 2, HBD 3, PSA 70.23, QED 0.55
Compound (SMILES): CCc1cc(-c2cccc3c2CNC3=O)ccc1NC(=O)Nc1cccc(C)c1
InChIKey: PCLFEXGBYBJPGT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (KDR)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 385.47, ALogP 5.11, HBA 2, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): Cc1ccc2c(ccn2S(=O)(=O)c2ccsc2C(=O)O)c1
InChIKey: VDHJCWTUUPTZSP-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against adipocyte fatty acid binding protein(A-FABP)
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 321.38, ALogP 2.95, HBA 5, HBD 1, PSA 76.37, QED 0.8
Compound (SMILES): Cc1ccc2ccn(S(=O)(=O)c3ccsc3C(=O)O)c2c1
InChIKey: RYLXRVWRGLBIKG-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against adipocyte fatty acid binding protein(A-FABP)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 321.38, ALogP 2.95, HBA 5, HBD 1, PSA 76.37, QED 0.8
Compound (SMILES): CN(Cc1ccc(Cl)cc1)c1nc(O)cc(C(F)(F)F)n1
InChIKey: VCWSRHGKRAUDNW-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against A-FABP (Adipocyte fatty acid binding protein)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 317.7, ALogP 3.49, HBA 4, HBD 1, PSA 49.25, QED 0.94
Compound (SMILES): N#Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)c1
InChIKey: ZHCONWQJKAVEGQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (KDR)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 368.4, ALogP 4.11, HBA 3, HBD 3, PSA 94.02, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3cccc(C)c3)cc2)c2c1C(=O)NC2
InChIKey: KGHWFSYOYLGMQN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (KDR)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 414.47, ALogP 4.51, HBA 3, HBD 4, PSA 99.33, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc2c(Sc3ccc(F)cc3)c(CO)[nH]c2c1
InChIKey: AFONTALJVCJYHK-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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 351.42, ALogP 3.35, HBA 4, HBD 2, PSA 70.16, QED 0.76
Compound (SMILES): CC(=O)OCc1[nH]c2cc(S(C)(=O)=O)ccc2c1Sc1ccccc1Cl
InChIKey: BSSMJWXAPNQDMH-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 409.92, ALogP 4.44, HBA 5, HBD 1, PSA 76.23, QED 0.63
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(CCCCC(=O)O)c3cc(OC)ccc32)cc1
InChIKey: JDNVFYCHZVXLHI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Binding affinity for mouse Prostanoid EP1 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): CN(Cc1ccccc1)c1nc(O)cc(C(F)(F)F)n1
InChIKey: VUMQWHUEVOAWCR-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against A-FABP (Adipocyte fatty acid binding protein)
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 283.25, ALogP 2.84, HBA 4, HBD 1, PSA 49.25, QED 0.94
Compound (SMILES): C#[N+][O-]
InChIKey: UXKUODQYLDZXDL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against carbonic anhydrase I
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 43.02, ALogP 0.45, HBA 1, HBD 0, PSA 27.42, QED 0.36
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C2(CCCCC2)N1
InChIKey: KVCWUPYOCDLBLT-UHFFFAOYSA-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 250.73, ALogP 3.63, HBA 1, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(CC(=O)O)c3ccccc32)cc1
InChIKey: UOSTZGUQPUPGOE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Binding affinity for mouse Prostanoid EP1 receptor
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
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: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: In vitro inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against human cathepsin L
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 411.58, ALogP 3.29, HBA 6, HBD 3, PSA 80.19, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OCEIQQFXFXGQBE-BQYLNSIHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against Human immunodeficiency virus-1 protease
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 807.05, ALogP 4.36, HBA 7, HBD 7, PSA 239.88, QED 0.05
Compound (SMILES): COc1ccc2c(c1)C1(CCCCC1)NC(=O)N2
InChIKey: ULZVPGQHVZZDLF-UHFFFAOYSA-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 246.31, ALogP 2.99, HBA 2, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): O=C(O)CCCn1c2ccccc2c2ccccc21
InChIKey: HQAKVYGASUTQHH-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Inhibition of FABP5 (unknown origin)
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 253.3, ALogP 3.66, HBA 2, HBD 1, PSA 42.23, QED 0.77
Compound (SMILES): O=C(O)CCCCn1c2ccccc2c2ccccc21
InChIKey: YEPJVQJMLQBLOE-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against adipocyte fatty acid binding protein(A-FABP)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 267.33, ALogP 4.05, HBA 2, HBD 1, PSA 42.23, QED 0.71
Compound (SMILES): Oc1cc(C(F)(F)F)nc(NCc2ccc(Cl)cc2)n1
InChIKey: QTBMXECNLFHKRV-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against A-FABP (Adipocyte fatty acid binding protein)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 303.67, ALogP 3.47, HBA 4, HBD 2, PSA 58.04, QED 0.91
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: Agonist activity was calculated in calcium flux assay using HEK293 cells co-transfected with human Dopamine receptor D4.4 and Galphaqo5
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human recombinant CA6 by stopped-flow CO2 hydration assay
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 27.03, ALogP 0.14, HBA 1, HBD 0, PSA 23.79, QED 0.37
Compound (SMILES): Clc1ccc(-c2noc(-c3ccc(OCCCN4CCOCC4)cc3)n2)cc1
InChIKey: FSBFDGDPVUVAQT-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibitory concentration against interleukin-8 receptor of human neutrophils by using [125I]IL-8 (0.125 nM) as radioligand
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 399.88, ALogP 4.16, HBA 6, HBD 0, PSA 60.62, QED 0.56
Compound (SMILES): [3H]c1ccc(N2CCN(CC(=O)Nc3c([3H])cc([3H])c(C)c3[3H])CC2)c(C#N)c1
InChIKey: IPAGYDFLTXLPDA-FSTZCBHRSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to D34 (unknown origin) assessed as inhibition constant
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 334.42, ALogP 2.63, HBA 4, HBD 1, PSA 59.37, QED 0.93
Compound (SMILES): Oc1cc(C(F)(F)F)nc(NCc2cccc(Cl)c2)n1
InChIKey: AFYAUOJYFDZXOB-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Inhibition of recombinant human FABP3
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.67, ALogP 3.47, HBA 4, HBD 2, PSA 58.04, QED 0.91
Compound (SMILES): O=C(Nc1ccc(-c2cccc3c2CNC3=O)cc1)Nc1cccc(F)c1
InChIKey: ZIWRSRUJVKEMTR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (KDR)
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 361.38, ALogP 4.38, HBA 2, HBD 3, PSA 70.23, QED 0.65
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)c1
InChIKey: NGGYTYVBQXNVTI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (KDR)
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 373.41, ALogP 4.25, HBA 3, HBD 3, PSA 79.46, QED 0.64
Compound (SMILES): CC(C)C[C@H](Nc1ccccc1-c1ccc(N2CCNCC2)cc1)C(=O)NCC#N
InChIKey: WCQPSYKSQVVPTP-QHCPKHFHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory concentration against humanized rabbit cathepsin K
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 405.55, ALogP 3.23, HBA 5, HBD 3, PSA 80.19, QED 0.59
Compound (SMILES): Cc1cn(S(=O)(=O)c2ccsc2C(=O)O)c2ccccc12
InChIKey: PHTGIFLTIGHZKM-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against adipocyte fatty acid binding protein(A-FABP)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 321.38, ALogP 2.95, HBA 5, HBD 1, PSA 76.37, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc(N)c4c3CNC4=O)cc2)c1
InChIKey: YVWSSWXGYNAMIC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (KDR)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 372.43, ALogP 4.13, HBA 3, HBD 4, PSA 96.25, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc2c(Sc3ccccc3Cl)c(C#N)[nH]c2c1
InChIKey: PHIZQTIQMIXTJV-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 > 67000 nM (pChEMBL 4.173999786376953)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 enzyme activity 
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
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: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 68000 nM (pChEMBL 4.166999816894531)
Descriptors: MW 324.76, ALogP 3.1, HBA 3, HBD 3, PSA 87.66, QED 0.8
Compound (SMILES): CN1CCN(CCCOc2ccc(-c3cc(-c4ccc(Oc5ccccc5)cc4)no3)cc2)CC1
InChIKey: TVXRNTLEASGFHN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibitory concentration against interleukin-8 receptor of human neutrophils by using [125I]IL-8 (0.125 nM) as radioligand
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 469.59, ALogP 5.82, HBA 6, HBD 0, PSA 50.97, QED 0.29
Compound (SMILES): O=C(Nc1ccc(-c2cccc3c2CNC3=O)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: HVLQSTLIXZZWIR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (KDR)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 411.38, ALogP 5.26, HBA 2, HBD 3, PSA 70.23, QED 0.55
Compound (SMILES): Cc1cccc2c1ccn2S(=O)(=O)c1ccsc1C(=O)O
InChIKey: OWCXOICWFZXTET-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against adipocyte fatty acid binding protein(A-FABP)
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 321.38, ALogP 2.95, HBA 5, HBD 1, PSA 76.37, QED 0.8
Compound (SMILES): Oc1cc(C(F)(F)F)nc(NCc2ccncc2)n1
InChIKey: XFOXIIHNSFGOPW-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against A-FABP (Adipocyte fatty acid binding protein)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.21, ALogP 2.21, HBA 5, HBD 2, PSA 70.93, QED 0.89
Compound (SMILES): Cc1ccc(CNc2nc(O)cc(C(F)(F)F)n2)cc1
InChIKey: RBWCOXNFMDESCM-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against A-FABP (Adipocyte fatty acid binding protein)
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 283.25, ALogP 3.12, HBA 4, HBD 2, PSA 58.04, QED 0.91
Compound (SMILES): [F-]
InChIKey: KRHYYFGTRYWZRS-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I expressed in Escherichia coli
Measurement: Ki > 300000000 nM (pChEMBL 0.5230000019073486)
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: 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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 348.79, ALogP 2.73, HBA 5, HBD 3, PSA 104.82, QED 0.79
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2Cl)c1
InChIKey: FDUMAVYZLKWHTH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (KDR)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 391.86, ALogP 5.2, HBA 2, HBD 3, PSA 70.23, QED 0.57
Compound (SMILES): CN1CCN(C(=O)c2cccc(-c3cc(Cl)c4c(c3)C3(CCCCC3)NC(=O)N4)c2)CC1
InChIKey: DSLSJOVOZDIHMA-UHFFFAOYSA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 452.99, ALogP 4.69, HBA 3, HBD 2, PSA 64.68, QED 0.69
Compound (SMILES): Cn1cncc1C(OCc1cnc(O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: ZTECIVPBVZJKDW-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 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 430.89, ALogP 5.02, HBA 6, HBD 1, PSA 83.96, QED 0.46
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\C(C)(C)CO
InChIKey: SIYBWQRWGWUIRN-QINSGFPZSA-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 297.81, ALogP 2.47, HBA 5, HBD 1, PSA 50.41, QED 0.95
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1ccccc1
InChIKey: IPOAENPREIOHAS-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 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 301.8, ALogP 4.03, HBA 4, HBD 0, PSA 30.18, QED 0.7
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(CCCC(=O)O)c3cc(OC)ccc32)cc1
InChIKey: OGNGNXGCXSFDBN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Binding affinity for mouse Prostanoid EP1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
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: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: In vitro inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory concentration against humanized rabbit cathepsin K
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory concentration against humanized rabbit cathepsin K
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
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: Agonist activity was calculated in calcium flux assay using HEK293 cells co-transfected with human Dopamine receptor D4.4 and Galphaqo5
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
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: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 316.43, ALogP 2.48, HBA 5, HBD 1, PSA 73.27, QED 0.94
Compound (SMILES): Cc1cc(NC(=O)CN2CCN(c3ccccc3C#N)CC2)ccc1Br
InChIKey: YNCKRHJTVVVVJZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity was calculated in calcium flux assay using HEK293 cells co-transfected with human Dopamine receptor D4.4 and Galphaqo5
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 413.32, ALogP 3.39, HBA 4, HBD 1, PSA 59.37, QED 0.84
Compound (SMILES): CN1CCN(CCCOc2ccc(-c3nc(-c4ccc(F)cc4)no3)cc2)CC1
InChIKey: GNKVFODUBSVFGZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibitory concentration against interleukin-8 receptor of human neutrophils by using [125I]IL-8 (0.125 nM) as radioligand
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 396.47, ALogP 3.56, HBA 6, HBD 0, PSA 54.63, QED 0.57
Compound (SMILES): CN1CCN(CCCOc2ccc(-c3nc(-c4ccc(Cl)cc4)no3)cc2)CC1
InChIKey: XJRSTLZTWSTPSI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibitory concentration against interleukin-8 receptor of human neutrophils by using [125I]IL-8 (0.125 nM) as radioligand
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 412.92, ALogP 4.07, HBA 6, HBD 0, PSA 54.63, QED 0.55
Compound (SMILES): Cc1cc(C(=O)N2CCCCc3sccc32)ccc1CNC(=O)N1CCC[C@H]1C(=S)N1CCCN(C)CC1
InChIKey: UEYPDGNEHOFINV-VWLOTQADSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Effective concentration for human Oxytocin receptor
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 553.8, ALogP 4.68, HBA 5, HBD 1, PSA 59.13, QED 0.56
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=S)N1CCCN(C)CC1
InChIKey: KSNHHKZYKYNBEI-NDEPHWFRSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 600.79, ALogP 4.27, HBA 7, HBD 2, PSA 88.98, QED 0.43
Compound (SMILES): O=C1/C(=C/c2ccccc2)SC(=S)N1c1ccc(S(=O)(=O)O)cc1
InChIKey: KPRDEYZQDGJCRJ-UVTDQMKNSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of JNK-stimulating phosphatase-1 (JSP-1)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 377.47, ALogP 3.34, HBA 5, HBD 1, PSA 74.68, QED 0.5
Compound (SMILES): O=C(Nc1ccc(-c2cccc3c2CNC3=O)cc1)Nc1cccc(Cl)c1
InChIKey: QUVPRPXHCUGNKK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (KDR)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 377.83, ALogP 4.89, HBA 2, HBD 3, PSA 70.23, QED 0.61
Compound (SMILES): CCc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)c1
InChIKey: WHVFDPUFUPEECO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (KDR)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 371.44, ALogP 4.8, HBA 2, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): O=C1/C(=C/c2ccccc2)SC(=S)N1c1ccc(CP(=O)(O)O)cc1
InChIKey: RCIFGHVGDDWFCV-GDNBJRDFSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of JNK-stimulating phosphatase-1 (JSP-1)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 391.41, ALogP 3.77, HBA 4, HBD 2, PSA 77.84, QED 0.47
Compound (SMILES): Cc1cccc(NC(=O)Nc2c(C)cc(-c3cccc4c3CNC4=O)cc2C)c1
InChIKey: LYGQNMFMZWBKKD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (KDR)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 385.47, ALogP 5.17, HBA 2, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): COc1cccc2c1ccn2S(=O)(=O)c1ccsc1C(=O)O
InChIKey: LXVFTRLOIYYFDJ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against adipocyte fatty acid binding protein(A-FABP)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 337.38, ALogP 2.65, HBA 6, HBD 1, PSA 85.6, QED 0.79
Compound (SMILES): NCCNCc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: XIQYNRJWSQZLRE-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 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 575.16, ALogP 2.48, HBA 6, HBD 4, PSA 102.73, QED 0.28
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCCO)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: JZDARCOOPOEMPB-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 590.17, ALogP 2.9, HBA 6, HBD 4, PSA 96.94, QED 0.26
Compound (SMILES): O=C(O)c1sccc1S(=O)(=O)n1c2ccccc2c2ccccc21
InChIKey: MSZGQUMLLPVAPJ-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Inhibition of FABP5 (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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 D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Binding affinity for mouse Prostanoid DP receptor
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
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 EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Binding affinity for mouse Prostanoid EP1 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: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 enzyme activity 
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 331.37, ALogP 3.25, HBA 3, HBD 1, PSA 67, QED 0.75
Compound (SMILES): Cn1cncc1C(OCc1cn(CC#N)c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: HOZRKIFTGIPXPR-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 4.6, HBA 7, HBD 0, PSA 96.63, QED 0.39
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1cccc(C(=O)O)c1
InChIKey: ARXGWWJAFSVHBR-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 345.81, ALogP 3.73, HBA 5, HBD 1, PSA 67.48, QED 0.79
Compound (SMILES): CN(Cc1ccccc1)Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: JJBDKVDIKZJYDD-VSJLXWSYSA-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 636.24, ALogP 5.06, HBA 5, HBD 2, PSA 67.92, QED 0.26
Compound (SMILES): CN(Cc1cccnc1)Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: GJMUDCRPJZKNLL-KKLWWLSJSA-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 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 637.23, ALogP 4.46, HBA 6, HBD 2, PSA 80.81, QED 0.27
Compound (SMILES): CN(CCc1ccccn1)Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: FJWOXGHISFSVOD-VSJLXWSYSA-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 651.26, ALogP 4.5, HBA 6, HBD 2, PSA 80.81, QED 0.25
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CN2CCC(N3CCCC3)CC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: QVIOVFPHSRHZBE-LQFQNGICSA-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 669.31, ALogP 4.49, HBA 6, HBD 2, PSA 71.16, QED 0.35
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CN2CCN(c3ccccc3)CC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: QBJUDAFQJAJWAL-FZNHDDJXSA-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 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 677.29, ALogP 4.75, HBA 6, HBD 2, PSA 71.16, QED 0.27
Compound (SMILES): CN(C)CCOc1ccc(Cl)c2c1C1(CCCCC1)NC(=O)N2
InChIKey: JQLMJSIJNBRCQZ-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 = 150 nM (pChEMBL 6.820000171661377)
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: 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 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 351.88, ALogP 3.97, HBA 3, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): CCCC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ncc[nH]2)NC(=O)c2ccccc2)CC1
InChIKey: IOZUOFYJYFUOSK-FIRIVFDPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against cAMP release in CHO cells expressing human melanocortin-4 receptor
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 660.26, ALogP 5.69, HBA 5, HBD 3, PSA 124.26, QED 0.22
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1cccc(-c2noc(O)n2)c1
InChIKey: CLMXVSMJQABXJM-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 385.84, ALogP 3.79, HBA 8, HBD 1, PSA 89.33, QED 0.58
Compound (SMILES): O=CNc1cc([C@@H](O)CNCCc2ccc(Oc3ccccc3)cc2)ccc1O
InChIKey: LNZZIUNZQLMEIQ-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity for human beta-2 adrenergic receptor
Measurement: Ki = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 392.46, ALogP 3.62, HBA 5, HBD 4, PSA 90.82, QED 0.24
Compound (SMILES): Cn1cncc1C(OCc1cn(Cc2cccc(C#N)c2)c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: XLADCPZMAAXJBZ-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 546.03, ALogP 6, HBA 7, HBD 0, PSA 96.63, QED 0.24
Compound (SMILES): O=CNc1cc([C@@H](O)CNCCc2ccc(OCCCCc3ccccc3)cc2)ccc1O
InChIKey: RBOFECQTQOPLLJ-MHZLTWQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity for human beta-2 adrenergic receptor
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 448.56, ALogP 4.23, HBA 5, HBD 4, PSA 90.82, QED 0.17
Compound (SMILES): Cc1cccc(COc2ccc(S(=O)(=O)[C@@H]3CCOC[C@]3(O)C(=O)NO)cc2)c1
InChIKey: UBFOQDMFNBRRSY-UYAOXDASSA-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 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: 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 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(F)c1
InChIKey: YPGIBHQFMXBSIP-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 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 319.79, ALogP 4.17, HBA 4, HBD 0, PSA 30.18, QED 0.7
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1ccc(O)cc1
InChIKey: JVMJCWANJXNDNJ-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 317.8, ALogP 3.74, HBA 5, HBD 1, PSA 50.41, QED 0.78