lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ncc(C2CC3CCC2N3)cc1-c1ccc(Cl)cc1
InChIKey: UQPRWQKVHVBIQE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of alpha beta[3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cerebral cortex
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 302.78, ALogP 4.15, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1
InChIKey: ATBAETXFFCOZOY-DAXSKMNVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human Cyclin-dependent kinase 5-p35nck5a
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 324.14, ALogP 0.07, HBA 4, HBD 4, PSA 112.37, QED 0.51
Compound (SMILES): Cc1cccc(-c2n[nH]cc2-c2ccc3ncccc3n2)n1
InChIKey: LBPKYPYHDKKRFS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin E expressed in Sf9 insect cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.33, ALogP 3.39, HBA 4, HBD 1, PSA 67.35, QED 0.61
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1
InChIKey: ATBAETXFFCOZOY-DAXSKMNVSA-N
Target: CDK1/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin E (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 324.14, ALogP 0.07, HBA 4, HBD 4, PSA 112.37, QED 0.51
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1
InChIKey: ATBAETXFFCOZOY-DAXSKMNVSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of CDK3/Cyclin E (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 324.14, ALogP 0.07, HBA 4, HBD 4, PSA 112.37, QED 0.51
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1
InChIKey: ATBAETXFFCOZOY-DAXSKMNVSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 324.14, ALogP 0.07, HBA 4, HBD 4, PSA 112.37, QED 0.51
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1
InChIKey: ATBAETXFFCOZOY-DAXSKMNVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 324.14, ALogP 0.07, HBA 4, HBD 4, PSA 112.37, QED 0.51
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1
InChIKey: ATBAETXFFCOZOY-DAXSKMNVSA-N
Target: CDK6/cyclin D2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin D2 (unknown origin)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 324.14, ALogP 0.07, HBA 4, HBD 4, PSA 112.37, QED 0.51
Compound (SMILES): Cc1[nH]c2cc(S(C)(=O)=O)ccc2c1Sc1ccccn1
InChIKey: DCNFOZPTCDBWRR-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 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 318.42, ALogP 3.43, HBA 4, HBD 1, PSA 62.82, QED 0.8
Compound (SMILES): C[C@@H](N)C(=O)N1N=CCC1C#N
InChIKey: NPVPDJZJNSCJAH-LWOQYNTDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory concentration against rat dipeptidyl peptidase IV
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 166.18, ALogP -0.56, HBA 4, HBD 1, PSA 82.48, QED 0.57
Compound (SMILES): CC(C)[C@@H](N)C(=O)N1N=CCC1C#N
InChIKey: AYQFWMKPQJTLFS-BRFYHDHCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory concentration against rat dipeptidyl peptidase IV
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 194.24, ALogP 0.08, HBA 4, HBD 1, PSA 82.48, QED 0.68
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\C1CCC1
InChIKey: GSXJNCOIBLABDQ-SQFISAMPSA-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 279.8, ALogP 3.26, HBA 4, HBD 0, PSA 30.18, QED 0.83
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\C1CCCC1
InChIKey: HUNFMZVRUGWIOD-PEZBUJJGSA-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 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 293.82, ALogP 3.65, HBA 4, HBD 0, PSA 30.18, QED 0.83
Compound (SMILES): Cn1nc(-c2cccc(O)c2)s/c1=N\C1CCCCC1
InChIKey: IVBQQHWJIIFRAO-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 289.4, ALogP 3.09, HBA 5, HBD 1, PSA 50.41, QED 0.92
Compound (SMILES): N#CC1CC=NN1C(=O)CNC1CC2CCC1C2
InChIKey: NDVKWGMPXUTCCN-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 246.31, ALogP 0.87, HBA 4, HBD 1, PSA 68.49, QED 0.8
Compound (SMILES): Cc1[nH]c2cc(S(C)(=O)=O)ccc2c1Cc1ccc(F)cc1
InChIKey: OCTQSGGVEFSDOV-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 = 63900 nM (pChEMBL 4.190000057220459)
Descriptors: MW 317.38, ALogP 3.61, HBA 2, HBD 1, PSA 49.93, QED 0.8
Compound (SMILES): CC(C)C[C@H](N)C(=O)N1N=CCC1C#N
InChIKey: URLSGRFSKSBTGN-GKAPJAKFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory concentration against rat dipeptidyl peptidase IV
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 208.26, ALogP 0.47, HBA 4, HBD 1, PSA 82.48, QED 0.73
Compound (SMILES): O=CNc1cc([C@@H](O)CNCCc2cccc(OCCCOc3ccccc3)c2)ccc1O
InChIKey: BBSLSOKVEMCSEB-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity for human beta-2 adrenergic receptor
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 450.54, ALogP 3.67, HBA 6, HBD 4, PSA 100.05, QED 0.17
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(-c2ccccc2Cl)o1
InChIKey: GKIOHUBKQAKOEV-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Concentration required for 50% inhibition of Flap endonuclease-1
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 292.67, ALogP 2.83, HBA 4, HBD 1, PSA 84.58, QED 0.52
Compound (SMILES): CO[C@@H]1C[C@@H](C(=O)NCCN(C)C)N(C(=O)NCc2ccc(C(=O)N3CCCCc4sccc43)cc2Cl)C1
InChIKey: FCHGZKUNZPQIBE-OFNKIYASSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Effective concentration for human Oxytocin receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.14, ALogP 3.36, HBA 6, HBD 2, PSA 94.22, QED 0.52
Compound (SMILES): N[C@@H](CC(=O)N1CCNC[C@H]1Cc1ccccc1)Cc1cc(F)ccc1F
InChIKey: HHMZCPXVXBWKDD-RTBURBONSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 373.45, ALogP 2.27, HBA 3, HBD 2, PSA 58.36, QED 0.82
Compound (SMILES): CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: ZQTNQVWKHCQYLQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 556.77, ALogP 7.05, HBA 6, HBD 1, PSA 88.85, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C
InChIKey: GXFBUNKCUVSLDI-KJXXECKLSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Inhibitory concentration required against human GLP1 receptor expressed in CHO cell membrane homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 3574.96
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C
InChIKey: CPQPLZVSFUUEDQ-YNEQKPLGSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Inhibitory concentration required against human GLP1 receptor expressed in CHO cell membrane homogenates
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 3579.93
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNC2CC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: ICRJCGLBFZCEKH-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 572.15, ALogP 3.68, HBA 5, HBD 3, PSA 76.71, QED 0.37
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNC2CCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: NAWJMOMXCKISGL-ROJLCIKYSA-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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 600.21, ALogP 4.46, HBA 5, HBD 3, PSA 76.71, QED 0.34
Compound (SMILES): Cc1c(Cl)nc(NCC2CCNCC2)c(=O)n1CC(=O)Nc1cccc(CN)c1.O=C(O)C(F)(F)F
InChIKey: MYUVEGLWBDWWPU-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human Tryptase beta 2 expressed in yeast cells
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 418.93, ALogP 1.71, HBA 7, HBD 4, PSA 114.07, QED 0.54
Compound (SMILES): Cc1cc(-c2nn(C)/c(=N/C3CCCCC3)s2)ccc1C(N)=O
InChIKey: ABNOHYZWJQIMFA-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 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 330.46, ALogP 2.79, HBA 5, HBD 1, PSA 73.27, QED 0.94
Compound (SMILES): N#CC1CC=NN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
InChIKey: WCIJKBADKWHCFY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory concentration against rat dipeptidyl peptidase IV
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 302.38, ALogP 0.77, HBA 5, HBD 2, PSA 88.72, QED 0.81
Compound (SMILES): N#Cc1ccc(NCCNCC(=O)N2N=CCC2C#N)nc1
InChIKey: XNYVGGJJENHRBZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory concentration against rat dipeptidyl peptidase IV
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 297.32, ALogP 0.07, HBA 7, HBD 2, PSA 117.2, QED 0.72
Compound (SMILES): N[C@@H](CC(=O)N1CCSC1)Cc1cccc(F)c1F
InChIKey: NEJOVKVZLPYZKK-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidyl peptidase IV
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 286.35, ALogP 1.76, HBA 3, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): N[C@@H](CC(=O)N1CCSC1)Cc1ccc(F)cc1F
InChIKey: VEVRJRJDJAXXNT-LLVKDONJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidyl peptidase IV
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 286.35, ALogP 1.76, HBA 3, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): COc1cc(-c2nn(C)/c(=N/C3CCCCC3)s2)ccc1C(N)=O
InChIKey: AUHBJNGBLVOSHF-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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 346.46, ALogP 2.49, HBA 6, HBD 1, PSA 82.5, QED 0.92
Compound (SMILES): O=C1Nc2c(F)cccc2C2(CCCCC2)N1
InChIKey: CVCXRGUMWPQPHN-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 234.27, ALogP 3.12, HBA 1, HBD 2, PSA 41.13, QED 0.71
Compound (SMILES): O=C1Nc2c(Br)cccc2C2(CCCCC2)N1
InChIKey: DWXMDQKTOBEPEO-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 295.18, ALogP 3.74, HBA 1, HBD 2, PSA 41.13, QED 0.75
Compound (SMILES): Cc1ccccc1Oc1ccc(S(=O)(=O)[C@@H]2CCOC[C@]2(O)C(=O)NO)cc1
InChIKey: ZXSHUUVACBVHFP-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): N[C@@H](CC(=O)N1CCNC[C@H]1Cc1cscn1)Cc1ccccc1F
InChIKey: SVPIOYVXVPKAGM-GDBMZVCRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 362.47, ALogP 1.59, HBA 5, HBD 2, PSA 71.25, QED 0.82
Compound (SMILES): N[C@@H](CC(=O)N1CCNC[C@H]1Cc1cccnc1)Cc1ccccc1F
InChIKey: LNHRGTXACIDDCN-QZTJIDSGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 356.45, ALogP 1.52, HBA 4, HBD 2, PSA 71.25, QED 0.82
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)CN2CCN(C[C@@H](N)Cc3ccccc3)C(Cc3ccccc3)C2)c1
InChIKey: FOJSXRONJUPKFM-ALLRNTDFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 535.71, ALogP 2.8, HBA 6, HBD 3, PSA 107.77, QED 0.35
Compound (SMILES): Cc1cccc(Oc2ccc(S(=O)(=O)[C@@H]3CCOC[C@]3(O)C(=O)NO)cc2)c1
InChIKey: YEBHJCQWJHLMTP-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): Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)ccc(F)c2F)cc1
InChIKey: DXEYLPSIPOLYIO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Binding affinity for Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 358.41, ALogP 5.01, HBA 2, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)ccc(F)c2F)cc1
InChIKey: FLXYEGPJLCNQPX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Binding affinity for Prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 359.4, ALogP 4.25, HBA 2, HBD 1, PSA 60.16, QED 0.76
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\C1CCC(N)CC1
InChIKey: WIQKUJASFBFQQE-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 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 322.87, ALogP 2.97, HBA 5, HBD 1, PSA 56.2, QED 0.92
Compound (SMILES): Cn1nc(-c2cccc(C(N)=O)c2)s/c1=N\C1CCCCC1
InChIKey: WDUPXXTYSQUFPJ-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 316.43, ALogP 2.48, HBA 5, HBD 1, PSA 73.27, QED 0.94
Compound (SMILES): Cn1nc(-c2cccc(C(=O)O)c2)s/c1=N\C1CCCCC1
InChIKey: FBFDHLUQTUXBAH-MSUUIHNZSA-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 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 317.41, ALogP 3.08, HBA 5, HBD 1, PSA 67.48, QED 0.95
Compound (SMILES): CNC(=O)c1[nH]c2cc(S(C)(=O)=O)ccc2c1Sc1ccc(F)cc1F
InChIKey: DVMXKPLKWXNNHI-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 396.44, ALogP 3.36, HBA 4, HBD 2, PSA 79.03, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc2c(Sc3ccc(F)cc3F)c(C#N)[nH]c2c1
InChIKey: XAOIOAYWZAVEIW-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 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 364.4, ALogP 3.87, HBA 4, HBD 1, PSA 73.72, QED 0.77
Compound (SMILES): O=C1Nc2c(Cl)ccc(OCCO)c2C2(CCCCC2)N1
InChIKey: JMCCOEJBVQAXPU-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 310.78, ALogP 3.01, HBA 3, HBD 3, PSA 70.59, QED 0.8
Compound (SMILES): NCC(O)COc1ccccc1C(=O)CCc1ccccc1
InChIKey: HIGKMVIPYOFHBP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory concentration against IKr potassium channel
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 299.37, ALogP 2.2, HBA 4, HBD 2, PSA 72.55, QED 0.73
Compound (SMILES): CN[C@@H]1C[C@@H]2O[C@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: HKSZLNNOFSGOKW-UCBFMKAXSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 466.54, ALogP 4.35, HBA 6, HBD 2, PSA 69.45, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(C(=O)CC(=O)C(=O)O)o2)cc1
InChIKey: XLGFKEGWQLHSTR-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Concentration required for 50% inhibition of Flap endonuclease-1
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 314.34, ALogP 3.47, HBA 4, HBD 1, PSA 84.58, QED 0.52
Compound (SMILES): CO[C@@H]1C[C@@H](C(=S)N2CCCN(C)CC2)N(C(=O)NCc2ccc(C(=O)N3CCCCc4sccc43)cc2Cl)C1
InChIKey: WWKGZIXZPOXUJL-RDGATRHJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Effective concentration for human Oxytocin receptor
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 604.24, ALogP 4.65, HBA 6, HBD 1, PSA 68.36, QED 0.5
Compound (SMILES): CO[C@@H]1C[C@@H](C(=O)N2CCC(N3CCCCC3)CC2)N(C(=O)NCc2ccc(C(=O)N3CCCCc4sccc43)cc2Cl)C1
InChIKey: QAGFIGGUESYAIG-UHSQPCAPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Effective concentration for human Oxytocin receptor
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 642.27, ALogP 5.16, HBA 6, HBD 1, PSA 85.43, QED 0.47
Compound (SMILES): CCOC(=O)c1ccc(COc2ccc(Cl)c3c2C2(CCCCC2)NC(=O)N3)o1
InChIKey: LRJDXDRKLRBINJ-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 418.88, ALogP 4.98, HBA 5, HBD 2, PSA 89.8, QED 0.67
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: DLIFOYWFFOECPC-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Concentration required for 50% inhibition of Flap endonuclease-1
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 292.67, ALogP 2.83, HBA 4, HBD 1, PSA 84.58, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C
InChIKey: YOCJHOMIMBDYRE-LCFZGWJQSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Inhibitory concentration required against human GLP1 receptor expressed in CHO cell membrane homogenates
Measurement: IC50 = 5354 nM (pChEMBL 5.269999980926514)
Descriptors: MW 3593.96
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C
InChIKey: BAARKANKGTWWRS-OJYXVWHPSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Inhibitory concentration required against human GLP1 receptor expressed in CHO cell membrane homogenates
Measurement: IC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 3635.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C
InChIKey: HDVVNHKZPXWXAS-PAWNKOFTSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Inhibitory concentration required against human GLP1 receptor expressed in CHO cell membrane homogenates
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 3594
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C
InChIKey: VMKQGJUFNNAAPJ-ULLIZGOKSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Inhibitory concentration required against human GLP1 receptor expressed in CHO cell membrane homogenates
Measurement: IC50 = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 3593.96
Compound (SMILES): Cn1cncc1C(OCc1c(-c2cccc(C(F)(F)F)c2)cc(C#N)n(C)c1=O)c1ccc(C#N)cc1
InChIKey: LPLRFECVNFTFFX-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 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 503.48, ALogP 4.85, HBA 7, HBD 0, PSA 96.63, QED 0.37
Compound (SMILES): CC(C)/N=c1\sc(-c2ccc(Cl)cc2)nn1C
InChIKey: DKYWZPJMHKCOHC-OWBHPGMISA-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 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 267.79, ALogP 3.11, HBA 4, HBD 0, PSA 30.18, QED 0.82
Compound (SMILES): CCC/N=c1\sc(-c2ccc(Cl)cc2)nn1C
InChIKey: WVJMWSNMVJLMTK-OWBHPGMISA-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 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 267.79, ALogP 3.11, HBA 4, HBD 0, PSA 30.18, QED 0.84
Compound (SMILES): NCc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: MJWHBKTUULEGMJ-KAYWLYCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in HEK293 cells assessed as stimulation of cAMP production
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 532.09, ALogP 2.89, HBA 5, HBD 3, PSA 90.7, QED 0.44
Compound (SMILES): N#CC1CC=NN1C(=O)CNC12CC3CC(CC(C3)C1)C2
InChIKey: FLCVZIOIMMGLDA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory concentration against rat dipeptidyl peptidase IV
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 286.38, ALogP 1.66, HBA 4, HBD 1, PSA 68.49, QED 0.86
Compound (SMILES): COC(=O)c1ccc(-c2nn(C)/c(=N/C3CCCCC3)s2)cc1
InChIKey: JSJGEFGEFQKFQY-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 331.44, ALogP 3.17, HBA 6, HBD 0, PSA 56.48, QED 0.81
Compound (SMILES): Cn1nc(-c2ccc(S(N)(=O)=O)cc2)s/c1=N\C1CCCCC1
InChIKey: OFEHNIXMCHRJCA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 352.49, ALogP 2.03, HBA 6, HBD 1, PSA 90.34, QED 0.92
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(F)c(F)c2-c2ccc3c(c2)OCO3)cc1
InChIKey: RNSDUBSZLCYQHW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Binding affinity for Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 388.39, ALogP 4.43, HBA 4, HBD 0, PSA 52.6, QED 0.67
Compound (SMILES): Cn1nc(-c2ccc(N)cc2)s/c1=N\C1CCCCC1
InChIKey: GPXKFJSQIAPXSL-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 = 560 nM (pChEMBL 6.25)
Descriptors: MW 288.42, ALogP 2.96, HBA 5, HBD 1, PSA 56.2, QED 0.86
Compound (SMILES): N#CC1CC=NN1C(=O)CNC1C2CC3CC(C2)CC1C3
InChIKey: ODKLDWQDOZXVCW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory concentration against rat dipeptidyl peptidase IV
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 286.38, ALogP 1.51, HBA 4, HBD 1, PSA 68.49, QED 0.85
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O
InChIKey: XMJAJFVLHDIEHF-CRBRZBHVSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.44, ALogP 2.77, HBA 4, HBD 2, PSA 66.76, QED 0.62
Compound (SMILES): CN1CCCN(C(=S)[C@@H]2CCCN2C(=O)NCc2ccc(C(=O)N3CCCCc4sccc43)cc2Cl)CC1
InChIKey: IOOCNUDRIJJIAZ-DEOSSOPVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Effective concentration for human Oxytocin receptor
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 574.22, ALogP 5.02, HBA 5, HBD 1, PSA 59.13, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(F)c(F)c2-c2ccc3c(c2)OCO3)cc1
InChIKey: RAMPXBCEBDAPGP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Binding affinity for Prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 389.38, ALogP 3.67, HBA 4, HBD 1, PSA 78.62, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(-c2nn(C)/c(=N/C3CCCCC3)s2)cc1
InChIKey: HMLIQWYFUWNFED-ZPHPHTNESA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Scintillation Proximity Assay: The assay method used was a scintillation proximity assay (SPA) (obtained from GE Healthcare, Product Code TRKQ7100), with [3H]-cGMP as the substrate (SPA manual, Amersham Biosciences). Purified human PDE7A and PDE7B (obtained from BPS Bioscience, San Diego, Calif.) were diluted and stored in a solution containing 25 mM Tris-Cl (pH 8.0), 100 mM NaCl, 0.05% Tween 20, 50% glycerol, and 3 mM DTT. PDE7 assays were carried out in the following reaction mixture (final concentrations): 50 mM Tris-Cl (pH 8.0), 8.3 mM MgCl2, 1.7 mM EGTA, 0.5 mg/ml BSA, 5% DMSO (except for OM056 which was in 2.5% DMSO) and 2 ng PDE7A or 0.2 ng PDE7B recombinant protein in a final volume of 0.1 mL.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 330.46, ALogP 3.34, HBA 5, HBD 1, PSA 59.28, QED 0.94
Compound (SMILES): O=C1Nc2ccccc2C2(CCCCC2)N1
InChIKey: ZGVAHJCPAGIFMR-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 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 216.28, ALogP 2.98, HBA 1, HBD 2, PSA 41.13, QED 0.69
Compound (SMILES): Cc1cccc(C)c1COc1ccc(S(=O)(=O)[C@@H]2CCOC[C@]2(O)C(=O)NO)cc1
InChIKey: SGQACAXGGCVZOS-TZIWHRDSSA-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 435.5, ALogP 1.68, HBA 7, HBD 3, PSA 122.16, QED 0.47
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(-c2ccccc2)o1
InChIKey: XYHPLPFTLHGQMS-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Concentration required for 50% inhibition of Flap endonuclease-1
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 258.23, ALogP 2.17, HBA 4, HBD 1, PSA 84.58, QED 0.5
Compound (SMILES): N[C@@H](CC(=O)N1CCSC1)Cc1ccc(Cl)c(Cl)c1
InChIKey: BRJCMPKFINKGJD-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidyl peptidase IV
Measurement: IC50 = 2026 nM (pChEMBL 5.690000057220459)
Descriptors: MW 319.26, ALogP 2.79, HBA 3, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): N[C@@H](CC(=O)N1CCSC1)Cc1cc(F)c(F)cc1F
InChIKey: INUDFZPOCPXRIM-SECBINFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidyl peptidase IV
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 304.34, ALogP 1.9, HBA 3, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): N[C@@H](CC(=O)N1CCNC[C@H]1Cc1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: QIQKWBMHNYJKBE-IAGOWNOFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 391.44, ALogP 2.41, HBA 3, HBD 2, PSA 58.36, QED 0.74
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc1
InChIKey: ZEZLEPSGWNNZAS-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.44, ALogP 4.1, HBA 4, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCc2ccco2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: JPVZHIOIJQFRBB-ROJLCIKYSA-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 612.17, ALogP 4.31, HBA 6, HBD 3, PSA 89.85, QED 0.25
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2ccccc2F)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: TXSUTEHZKIBGJG-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 654.23, ALogP 4.9, HBA 5, HBD 3, PSA 76.71, QED 0.2
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccc(F)c2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: CZFWSGDEYZMQOV-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 654.23, ALogP 4.9, HBA 5, HBD 3, PSA 76.71, QED 0.2
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2ccc(F)cc2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: PSXOZKLCEKKWIU-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 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 654.23, ALogP 4.9, HBA 5, HBD 3, PSA 76.71, QED 0.2
Compound (SMILES): N#CC1CC=NN1C(=O)CNCCNc1ccc([N+](=O)[O-])cn1
InChIKey: SRHWMQYFUXFQGA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory concentration against rat dipeptidyl peptidase IV
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 317.31, ALogP 0.1, HBA 8, HBD 2, PSA 136.55, QED 0.41
Compound (SMILES): COc1ccc(CCNC(C)COc2c(C)cccc2C)cc1OC
InChIKey: MXFHZPNMOBHODH-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in guinea pig ventricular myocytes
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 343.47, ALogP 3.92, HBA 4, HBD 1, PSA 39.72, QED 0.75
Compound (SMILES): COC(=O)c1[nH]c2cc(S(C)(=O)=O)ccc2c1Sc1ccc(F)cc1F
InChIKey: YMNRYTSZOBEQFB-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 397.42, ALogP 3.79, HBA 5, HBD 1, PSA 76.23, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc2c(Sc3ccc(F)cc3F)c(C(N)=O)[nH]c2c1
InChIKey: VXWGLTPHZVFVSR-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 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 382.41, ALogP 3.1, HBA 4, HBD 2, PSA 93.02, QED 0.73
Compound (SMILES): O=C1Nc2c(Cl)ccc(O)c2C2(CCCCC2)N1
InChIKey: DHMOUHKNWPAATO-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 266.73, ALogP 3.34, HBA 2, HBD 3, PSA 61.36, QED 0.67
Compound (SMILES): N#CC1CC=NN1C(=O)CNC1CCC(Nc2ccc([N+](=O)[O-])cn2)CC1
InChIKey: TWRFWMDVSNHWQK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory concentration against rat dipeptidyl peptidase IV
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 371.4, ALogP 1.41, HBA 8, HBD 2, PSA 136.55, QED 0.57
Compound (SMILES): N#CCOc1ccc(Cl)c2c1C1(CCCCC1)NC(=O)N2
InChIKey: PSOBALBMMYVCLY-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 305.77, ALogP 3.54, HBA 3, HBD 2, PSA 74.15, QED 0.88
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MIBIFNGSEXRTSC-KRCBVYEFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 882.29, ALogP 3.55, HBA 6, HBD 9, PSA 237.18, QED 0.01
Compound (SMILES): Cn1nc(-c2ccc(C(=O)O)cc2)s/c1=N\C1CCCCC1
InChIKey: MLQLLPVQUQSOGV-MSUUIHNZSA-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 317.41, ALogP 3.08, HBA 5, HBD 1, PSA 67.48, QED 0.95
Compound (SMILES): Cn1cncc1C(OCc1c(-c2cc(Cl)cc(Cl)c2)cc(C#N)n(C)c1=O)c1ccc(C#N)cc1
InChIKey: VWNGPDZHHGXWPW-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 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 504.38, ALogP 5.14, HBA 7, HBD 0, PSA 96.63, QED 0.36
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\C1(CO)CCCC1
InChIKey: CNYKECKPTRQRDR-VKAVYKQESA-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 323.85, ALogP 3.01, HBA 5, HBD 1, PSA 50.41, QED 0.94
Compound (SMILES): Cn1nc(-c2ccc(S(C)(=O)=O)cc2)s/c1=N\C1CCCCC1
InChIKey: RQDOCFUCSDZXNR-MSUUIHNZSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 351.5, ALogP 2.79, HBA 6, HBD 0, PSA 64.32, QED 0.85
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)ccc(F)c2F)cc1Cl
InChIKey: CLPUNKXEFJOSCM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Binding affinity for Prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 392.85, ALogP 5.66, HBA 2, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)ccc(F)c2F)cc1Cl
InChIKey: XQGKEIYUUUKXAH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Binding affinity for Prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 393.84, ALogP 4.91, HBA 2, HBD 1, PSA 60.16, QED 0.69
Compound (SMILES): CCC(CC)/N=c1\sc(-c2ccc(Cl)cc2)nn1C
InChIKey: CSYAYZJHCVUALR-PEZBUJJGSA-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 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 295.84, ALogP 3.89, HBA 4, HBD 0, PSA 30.18, QED 0.84
Compound (SMILES): COc1c(O)cc(-c2nn(C)/c(=N/C3CCCCC3)s2)cc1O
InChIKey: UZDBDDOQDGKSBO-MSUUIHNZSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 335.43, ALogP 2.8, HBA 7, HBD 2, PSA 79.87, QED 0.9
Compound (SMILES): Cn1nc(-c2ccc(O)cc2)s/c1=N\C1CCCCC1
InChIKey: OCYJXEDMSKZPBY-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 289.4, ALogP 3.09, HBA 5, HBD 1, PSA 50.41, QED 0.92
Compound (SMILES): N[C@@H](CC(=O)N1CCSC1)Cc1cc(F)ccc1F
InChIKey: UJJVBGYGDMZKMQ-LLVKDONJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 286.35, ALogP 1.76, HBA 3, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): N[C@@H](CC(=O)N1CCSC1)Cc1c(F)cccc1F
InChIKey: XQDWFGSQJBKUPA-SECBINFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidyl peptidase IV
Measurement: IC50 = 8476 nM (pChEMBL 5.070000171661377)
Descriptors: MW 286.35, ALogP 1.76, HBA 3, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): N[C@@H](CC(=O)N1CCNC[C@H]1Cc1ccc(F)cc1)Cc1ccccc1F
InChIKey: QHLCAZPXWSTOHD-RTBURBONSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 373.45, ALogP 2.27, HBA 3, HBD 2, PSA 58.36, QED 0.82
Compound (SMILES): CC(C)OCc1ccc2c(c1)c1c3c(c4c(c1n2CCCCC(=O)N(C)C)Cc1ccccc1-4)C(=O)NC3
InChIKey: FBRQJIGPZJLFIQ-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 509.65, ALogP 5.79, HBA 4, HBD 1, PSA 63.57, QED 0.27
Compound (SMILES): CCOc1ccc(-c2ccc(C(=O)CC(=O)C(=O)O)o2)cc1
InChIKey: YGRZOALMXDUDIZ-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Concentration required for 50% inhibition of Xeroderma pigmentosum G
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 302.28, ALogP 2.57, HBA 5, HBD 1, PSA 93.81, QED 0.48
Compound (SMILES): CN1Cc2ccccc2[C@@H](c2ccccc2)N=C1CCc1ccccc1
InChIKey: ULFIJMOTDRIEPH-XMMPIXPASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory concentration against IKr potassium channel
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 340.47, ALogP 5.25, HBA 2, HBD 0, PSA 15.6, QED 0.63
Compound (SMILES): CCN(CC)CC#CCOC(=O)[C@](O)(c1ccccc1)C1CCCCC1
InChIKey: XIQVNETUBQGFHX-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory concentration against IKr potassium channel
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 357.49, ALogP 3.34, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): O=C(O)C(=O)CC(=O)c1c(Cl)cccc1Cl
InChIKey: JNJNEAZUJSUZGZ-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Concentration required for 50% inhibition of Flap endonuclease-1
Measurement: IC50 = 37900 nM (pChEMBL 4.420000076293945)
Descriptors: MW 261.06, ALogP 2.22, HBA 3, HBD 1, PSA 71.44, QED 0.51
Compound (SMILES): Cc1cc(O)cc2cc(-c3ccc(O)c(F)c3)oc12
InChIKey: YSLYGNKZBSKTIF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 258.25, ALogP 3.96, HBA 3, HBD 2, PSA 53.6, QED 0.69
Compound (SMILES): N#CCc1cc(O)cc2cc(-c3ccc(O)cc3)oc12
InChIKey: ZKJVCUXZMYKTLT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 265.27, ALogP 3.58, HBA 4, HBD 2, PSA 77.39, QED 0.74
Compound (SMILES): CCCC1(CCC)NC(=O)Nc2c(Br)cccc21
InChIKey: GGOVELLLSQUTBK-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 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 311.22, ALogP 4.38, HBA 1, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): CCC1(CC)NC(=O)Nc2c(Br)cccc21
InChIKey: PUSIWYCHMFNIJE-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 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 283.17, ALogP 3.6, HBA 1, HBD 2, PSA 41.13, QED 0.86