lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cc(Cl)c4c(c3)C3(CCCCC3)NC(=O)N4)cc2)CC1
InChIKey: UNFGOVWIPVJXET-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human Phosphodiesterase 5
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 452.99, ALogP 4.69, HBA 3, HBD 2, PSA 64.68, QED 0.69
Compound (SMILES): CC(C)C[C@H](Nc1cccc(-c2ccc(N3CCNCC3)cc2)c1)C(=O)NCC#N
InChIKey: MIKDFLKJUSAVHP-QHCPKHFHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against human cathepsin L
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 405.55, ALogP 3.23, HBA 5, HBD 3, PSA 80.19, QED 0.59
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1
InChIKey: ATBAETXFFCOZOY-DAXSKMNVSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: In vitro inhibitory concentration against human protein kinase C alpha (PKCa) by using [gamma-33P]-ATP] as radioligand
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): CCCCOc1ccc(C(=O)n2c(C)c(CCCCC(=O)O)c3cc(OC)ccc32)cc1
InChIKey: JDNVFYCHZVXLHI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Binding affinity for mouse Prostanoid EP4 receptor
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 437.54, ALogP 5.62, HBA 5, HBD 1, PSA 77.76, QED 0.39
Compound (SMILES): C#[N+][O-]
InChIKey: UXKUODQYLDZXDL-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Methanosarcina thermophila
UniProt: P40881
Assay: Inhibitory constant against Zn-Cam (Methanosarcina thermophila)
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 43.02, ALogP 0.45, HBA 1, HBD 0, PSA 27.42, QED 0.36
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(CC(=O)O)c3ccccc32)cc1
InChIKey: UOSTZGUQPUPGOE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Binding affinity for mouse Prostanoid EP4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 365.43, ALogP 4.44, HBA 4, HBD 1, PSA 68.53, QED 0.63
Compound (SMILES): CN(C)CCCNC(=O)c1cccc(-c2cc(Cl)c3c(c2)C2(CCCCC2)NC(=O)N3)c1
InChIKey: IAPOFRHTBMRGPF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of human Phosphodiesterase 5
Measurement: IC50 > 84900 nM (pChEMBL 4.071000099182129)
Descriptors: MW 455, ALogP 4.98, HBA 3, HBD 3, PSA 73.47, QED 0.54
Compound (SMILES): CC(C)C[C@H](Nc1cscc1-c1ccc(N2CCNCC2)cc1)C(=O)NCC#N
InChIKey: VMUVUIMPWWGDDN-FQEVSTJZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against human cathepsin K
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 411.58, ALogP 3.29, HBA 6, HBD 3, PSA 80.19, QED 0.58
Compound (SMILES): O=C(O)CCCn1c2ccccc2c2ccccc21
InChIKey: HQAKVYGASUTQHH-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: In vitro inhibitory concentration against epithelial fatty acid binding protein(E-FABP)
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 253.3, ALogP 3.66, HBA 2, HBD 1, PSA 42.23, QED 0.77
Compound (SMILES): C#N
InChIKey: LELOWRISYMNNSU-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibitory activity against mouse carbonic anhydrase XIII expressed in Escherichia coli TOP 10
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 27.03, ALogP 0.14, HBA 1, HBD 0, PSA 23.79, QED 0.37
Compound (SMILES): CC(C)C[C@H](Nc1ccccc1-c1ccc(N2CCNCC2)cc1)C(=O)NCC#N
InChIKey: WCQPSYKSQVVPTP-QHCPKHFHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human cathepsin S
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 405.55, ALogP 3.23, HBA 5, HBD 3, PSA 80.19, QED 0.59
Compound (SMILES): [F-]
InChIKey: KRHYYFGTRYWZRS-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition constant of anion against human carbonic anhydrase isozyme hCA IV
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
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: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 partially purified from MCF-7 cells
Measurement: IC50 > 88000 nM (pChEMBL 4.056000232696533)
Descriptors: MW 348.79, ALogP 2.73, HBA 5, HBD 3, PSA 104.82, QED 0.79
Compound (SMILES): CN1CCN(C(=O)c2cccc(-c3cc(Cl)c4c(c3)C3(CCCCC3)NC(=O)N4)c2)CC1
InChIKey: DSLSJOVOZDIHMA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of human Phosphodiesterase 5
Measurement: IC50 = 52400 nM (pChEMBL 4.28000020980835)
Descriptors: MW 452.99, ALogP 4.69, HBA 3, HBD 2, PSA 64.68, QED 0.69
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(CCCC(=O)O)c3cc(OC)ccc32)cc1
InChIKey: OGNGNXGCXSFDBN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Binding affinity for mouse Prostanoid EP4 receptor
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
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: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of human Phosphodiesterase 5
Measurement: IC50 > 50700 nM (pChEMBL 4.295000076293945)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human cathepsin S
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human cathepsin S
Measurement: IC50 = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 330.25, ALogP 2.98, HBA 4, HBD 2, PSA 64.92, QED 0.79
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 Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 316.43, ALogP 2.48, HBA 5, HBD 1, PSA 73.27, QED 0.94
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=S)N1CCCN(C)CC1
InChIKey: KSNHHKZYKYNBEI-NDEPHWFRSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Effective concentration for human Oxytocin receptor
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 600.79, ALogP 4.27, HBA 7, HBD 2, PSA 88.98, QED 0.43
Compound (SMILES): O=C(O)c1sccc1S(=O)(=O)n1c2ccccc2c2ccccc21
InChIKey: MSZGQUMLLPVAPJ-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: In vitro inhibitory concentration against epithelial fatty acid binding protein(E-FABP)
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 357.41, ALogP 3.79, HBA 5, HBD 1, PSA 76.37, QED 0.61
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(C)ccc32)cc1
InChIKey: GKSICVCQOHLSNK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Binding affinity for mouse Prostanoid EP2 receptor
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
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 EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Binding affinity for mouse Prostanoid EP4 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): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1cccc(C(=O)O)c1
InChIKey: ARXGWWJAFSVHBR-VLGSPTGOSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human Phosphodiesterase 5 purified from MCF-7 cells
Measurement: IC50 = 7270 nM (pChEMBL 5.139999866485596)
Descriptors: MW 345.81, ALogP 3.73, HBA 5, HBD 1, PSA 67.48, QED 0.79
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1cccc(-c2noc(O)n2)c1
InChIKey: CLMXVSMJQABXJM-MNDPQUGUSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human Phosphodiesterase 5 purified from MCF-7 cells
Measurement: IC50 = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 385.84, ALogP 3.79, HBA 8, HBD 1, PSA 89.33, QED 0.58
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1
InChIKey: BPZSYCZIITTYBL-YJYMSZOUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in CHO cells assessed as increase in intracellular cAMP level incubated for 1 hr by alphascreen technology
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 344.41, ALogP 2.22, HBA 5, HBD 4, PSA 90.82, QED 0.41
Compound (SMILES): CC(N[C@H]1CCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: YUWKIIAXKBDHDF-ULPYORLWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-3 receptor
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 615.22, ALogP 3.44, HBA 6, HBD 4, PSA 88.74, QED 0.3
Compound (SMILES): Cc1ncc(CO)c(CO)c1O
InChIKey: LXNHXLLTXMVWPM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 169.18, ALogP 0.08, HBA 4, HBD 3, PSA 73.58, QED 0.59
Compound (SMILES): O=C1Nc2c(Cl)ccc(OCCCS(=O)(=O)O)c2C2(CCCCC2)N1
InChIKey: MZDYWLVQWRQFMV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 partially purified from MCF-7 cells
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 388.87, ALogP 3.29, HBA 4, HBD 3, PSA 104.73, QED 0.53
Compound (SMILES): CC(=O)O[C@@H]1COC(=O)/C1=C/C[C@@H]1[C@@]2(CC[C@@H]3[C@](C)(CO)[C@H](O)CC[C@]31C)CO2
InChIKey: NAURXZFHWXEHHU-WNSJHVJWSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human HeLa cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.49, ALogP 1.75, HBA 7, HBD 2, PSA 105.59, QED 0.41
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1cccc(-c2nn[nH]n2)c1
InChIKey: SKVDDXFAECGHTI-VLGSPTGOSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human Phosphodiesterase 5 purified from MCF-7 cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 369.84, ALogP 3.21, HBA 7, HBD 1, PSA 84.64, QED 0.6
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1cccc(CC(=O)O)c1
InChIKey: XQYSTENIACNVMM-ZPHPHTNESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human Phosphodiesterase 5 purified from MCF-7 cells
Measurement: IC50 = 20160 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.84, ALogP 3.66, HBA 5, HBD 1, PSA 67.48, QED 0.77
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1cccc(C(=O)O)c1O
InChIKey: DJXDQVVNDSVVRH-VLGSPTGOSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human Phosphodiesterase 5 purified from MCF-7 cells
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 361.81, ALogP 3.44, HBA 6, HBD 2, PSA 87.71, QED 0.75
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1ccc(F)c(C(=O)O)c1
InChIKey: RTVAXMAAIDVFHH-MNDPQUGUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 39660 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.8, ALogP 3.87, HBA 5, HBD 1, PSA 67.48, QED 0.77
Compound (SMILES): O=C(NO)[C@@]1(O)COCC[C@H]1S(=O)(=O)c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIKey: WJULIBHPWZXMJA-IEBWSBKVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease 2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 476.33, ALogP 2.37, HBA 7, HBD 3, PSA 122.16, QED 0.43
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1c(O)cccc1C(=O)O
InChIKey: ZNYCEFWVYJWNGQ-VLGSPTGOSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human Phosphodiesterase 5 purified from MCF-7 cells
Measurement: IC50 = 18770 nM (pChEMBL 4.730000019073486)
Descriptors: MW 361.81, ALogP 3.44, HBA 6, HBD 2, PSA 87.71, QED 0.75
Compound (SMILES): Cc1cccc(C(=O)O)c1/N=c1\sc(-c2ccc(Cl)cc2)nn1C
InChIKey: JSGVQCIPGFMKPW-ZPHPHTNESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human Phosphodiesterase 5 purified from MCF-7 cells
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 359.84, ALogP 4.04, HBA 5, HBD 1, PSA 67.48, QED 0.77
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O
InChIKey: BOJKULTULYSRAS-OTESTREVSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of NF-kappaB stimulated STAT3 activation in human AD293 cells incubated with NF-kappaB for 16 hrs followed by compound addition measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.46, ALogP 1.96, HBA 5, HBD 3, PSA 86.99, QED 0.41
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1ccc(O)c(C(=O)O)c1
InChIKey: RZUPSYPYOYBGEM-VLGSPTGOSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human Phosphodiesterase 5 purified from MCF-7 cells
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.81, ALogP 3.44, HBA 6, HBD 2, PSA 87.71, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: DTHNMHAUYICORS-KTKZVXAJSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at GCGR (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 30 mins by HTRF method
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 3297.68
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)SC1=S
InChIKey: KDHQPBOMSXIRRL-YBEGLDIGSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in NADPH oxidation using L-idose as substrate
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 385.47, ALogP 3.55, HBA 5, HBD 1, PSA 66.84, QED 0.61
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2cccc(OCc3ccccc3)c2)SC1=S
InChIKey: DHUZZZSRYGMFNN-YBEGLDIGSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in NADPH oxidation using L-idose as substrate
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 385.47, ALogP 3.55, HBA 5, HBD 1, PSA 66.84, QED 0.61
Compound (SMILES): CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC
InChIKey: OZLPUNFFCJDMJD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 510.83, ALogP 5.45, HBA 3, HBD 0, PSA 27.69, QED 0.21
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC
InChIKey: YXSLJKQTIDHPOT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 929.16, ALogP 8.07, HBA 12, HBD 0, PSA 126.44, QED 0.04
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1
InChIKey: GVEAYVLWDAFXET-XGHATYIMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.88, ALogP 6.11, HBA 4, HBD 0, PSA 52.6, QED 0.3
Compound (SMILES): Cc1nc(C#Cc2ccc(-c3cccnc3)nc2)cs1
InChIKey: PTKUANYKLGZFAX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against human recombinant mGlu5 receptor was determined by [Ca2+] flux assay using glutamate as agonist
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 277.35, ALogP 3.31, HBA 4, HBD 0, PSA 38.67, QED 0.64
Compound (SMILES): N#Cc1c(C2CCCNC2)cc(-c2ccccc2O)nc1N
InChIKey: CDNQNPSWFHDZDZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human I-kappa-B-kinase beta (IKK beta)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 294.36, ALogP 2.38, HBA 5, HBD 3, PSA 94.96, QED 0.79
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: MMGXOGPDBICRQF-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: inhibitory activity against human tissue plasminogen activator
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 483.04, ALogP 5.66, HBA 6, HBD 1, PSA 63.3, QED 0.38
Compound (SMILES): O=C(c1cc2ccccc2n1Cc1cc(-c2ccc(Cl)s2)on1)N1CCC(Nc2ccncc2)CC1
InChIKey: MGMRQNKJMRCNMF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration in dilute prothrombin time assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 518.04, ALogP 6.17, HBA 7, HBD 1, PSA 76.19, QED 0.29
Compound (SMILES): Cc1cccc(-c2n[nH]cc2-c2ccc3ncccc3n2)n1
InChIKey: LBPKYPYHDKKRFS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Stimulation of Transforming growth factor beta receptor I kinase in HepG2 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 287.33, ALogP 3.39, HBA 4, HBD 1, PSA 67.35, QED 0.61
Compound (SMILES): CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(O)cc3)c2O)O1
InChIKey: IQHPDUUSMBMDGN-WEVVVXLNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in baculovirus-expression system using Rh-EVNLDAEFK-Quencher substrate by FRET assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 322.36, ALogP 4.18, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): CN(CC[C@@H](Oc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1)CC(=O)O
InChIKey: FDORQEIHOKEJNX-HSZRJFAPSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 393.46, ALogP 5.02, HBA 3, HBD 1, PSA 49.77, QED 0.55
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1
InChIKey: ADRQFDIWPRFKSP-RUDMXATFSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccccc2)cc1)Cc1ccc(F)cc1F
InChIKey: JFMRDJSHFJJWFS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Inhibition of dexamethasone-induced glucocorticoid receptor mediated tyrosine aminotransferase in rat hepatocytes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 508.59, ALogP 6.64, HBA 4, HBD 1, PSA 58.64, QED 0.28
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2CC(=O)Nc2ccc(Cl)cc2)CC1
InChIKey: BDLMBQRBNPDCSS-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: inhibitory activity against human tissue plasminogen activator
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 452.99, ALogP 4.54, HBA 4, HBD 2, PSA 66.37, QED 0.58
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCCCC(=O)NCCCC(=O)O)c2)cc1
InChIKey: KHLLMEXZTPDMCY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to glucocorticoid receptor
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 659.8, ALogP 6.51, HBA 7, HBD 3, PSA 134.27, QED 0.1
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2CC(=O)Nc2ccc(Cl)cn2)CC1
InChIKey: ILRJJEMRKWAJMZ-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: inhibitory activity against human tissue plasminogen activator
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 453.97, ALogP 3.93, HBA 5, HBD 2, PSA 79.26, QED 0.59
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cc3ccc(Cl)cc3s2)CC1
InChIKey: PQDRFBZXRKOETO-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: inhibitory activity against human tissue plasminogen activator
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 466.05, ALogP 6.16, HBA 4, HBD 1, PSA 37.27, QED 0.38
Compound (SMILES): O=C(NC1CCN(C2CC2)CC1)c1cc2ccccc2n1Cc1cc(-c2ccc(Cl)s2)on1
InChIKey: XDHLEMSKBSBEDC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration in dilute prothrombin time assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 481.02, ALogP 5.42, HBA 6, HBD 1, PSA 63.3, QED 0.4
Compound (SMILES): O=C(NC1CCN(c2ccncc2)CC1)c1cc2ccccc2n1Cc1cc(-c2ccc(Cl)s2)on1
InChIKey: VGXIAQUUVIGDPS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration in dilute prothrombin time assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 518.04, ALogP 5.85, HBA 7, HBD 1, PSA 76.19, QED 0.31
Compound (SMILES): c1ccc2c(N3CCN(CCc4ccc5c(c4)NCN5)CC3)cccc2c1
InChIKey: XCKMSIBEVNAANY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxytryptamine 2C receptor
Measurement: Ki = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 358.49, ALogP 4, HBA 4, HBD 2, PSA 30.54, QED 0.74
Compound (SMILES): CN1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: GZYLKYFEFKEDRG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration in dilute prothrombin time assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 454.98, ALogP 4.88, HBA 6, HBD 1, PSA 63.3, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc3[nH]nnc3c2)CC1
InChIKey: QOTYCLIFPPZNAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-Hydroxytryptamine 2C receptor
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 337.43, ALogP 2.33, HBA 5, HBD 1, PSA 57.28, QED 0.77
Compound (SMILES): CCN1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: ZBYUTHMPEVJBEL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration in dilute prothrombin time assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 469.01, ALogP 5.27, HBA 6, HBD 1, PSA 63.3, QED 0.42
Compound (SMILES): CC(C)N1CC[C@@H](NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)C1
InChIKey: XDOHRNCCDDHHBW-QGZVFWFLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration in dilute prothrombin time assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 469.01, ALogP 5.27, HBA 6, HBD 1, PSA 63.3, QED 0.42
Compound (SMILES): Cc1cccc(N2CCN(CCc3ccc4[nH]nnc4c3)CC2)c1C
InChIKey: IOUSMYRYFCYRJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-Hydroxytryptamine 1A receptor
Measurement: Ki = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 335.46, ALogP 2.94, HBA 4, HBD 1, PSA 48.05, QED 0.8
Compound (SMILES): c1ccc2c(N3CCN(CCc4ccc5[nH]nnc5c4)CC3)cccc2c1
InChIKey: YQSXXLHEQOZMOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-Hydroxytryptamine 1A receptor
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 357.46, ALogP 3.48, HBA 4, HBD 1, PSA 48.05, QED 0.61
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: OKIVGPUCUWMOIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory activity against human 5-HT2C receptor
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 424.93, ALogP 3.97, HBA 5, HBD 1, PSA 57.7, QED 0.67
Compound (SMILES): N=C(N)c1ccc(OCc2ccc(COc3ccc(C(=N)N)cc3)cc2)cc1
InChIKey: CMQUKOACSUWXOS-UHFFFAOYSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human matriptase-2 transfected in HEK cells using Boc-Gln-Ala-Arg-AMC as substrate after 20 mins by fluorimetric analysis
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 374.44, ALogP 3.41, HBA 4, HBD 4, PSA 118.2, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCCN3)cc2)c2ccccc2n1
InChIKey: MBVFAXQWLSRZPW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 483.59, ALogP 3.3, HBA 7, HBD 3, PSA 117.62, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(I)ccc3s2)CC1
InChIKey: YIUMSISCOUIOHZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Binding affinity towards D1 receptor from porcine striatal membranes using [3H]-SCH- 23390
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 549.48, ALogP 4.85, HBA 5, HBD 1, PSA 44.81, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCNC3)cc2)c2ccccc2n1
InChIKey: QKSLJJWUWAALHK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 469.56, ALogP 2.77, HBA 7, HBD 3, PSA 117.62, QED 0.34
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(I)ccc2o1
InChIKey: OBGOWZOSTXHAGD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Binding affinity towards D1 receptor from porcine striatal membranes using [3H]-SCH- 23390
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 572.27, ALogP 5.68, HBA 4, HBD 1, PSA 48.72, QED 0.29
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(I)s1
InChIKey: CPTTYKNXUVQTGN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Binding affinity towards D1 receptor from porcine striatal membranes using [3H]-SCH- 23390
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 538.28, ALogP 4.99, HBA 4, HBD 1, PSA 35.58, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(I)ccc3o2)CC1
InChIKey: BAGJQDYWVPCFCU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human D2 long receptor using [3H]spiperone expressed in CHO cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 533.41, ALogP 4.38, HBA 5, HBD 1, PSA 57.95, QED 0.34
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2Br)[C@H](c2ccccc2)O1
InChIKey: RBKIJGLHFFQHBE-IRXDYDNUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: Ki = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 484.19, ALogP 5.23, HBA 3, HBD 2, PSA 59.59, QED 0.63
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(I)ccc2s1
InChIKey: PKBFRDZADXJQRC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Binding affinity towards D1 receptor from porcine striatal membranes using [3H]-SCH- 23390
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 588.34, ALogP 6.14, HBA 4, HBD 1, PSA 35.58, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(I)s2)CC1
InChIKey: HBYKTDPONPUZPO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human D2 long receptor using [3H]spiperone expressed in CHO cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 499.42, ALogP 3.69, HBA 5, HBD 1, PSA 44.81, QED 0.44
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3CN(C)CCC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: ZLXSMXRIMOZSHG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 483.59, ALogP 2.97, HBA 7, HBD 2, PSA 108.83, QED 0.39
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCN(C(C)C)C3)cc2)c2ccccc2n1
InChIKey: SUTQJRNQIINAFC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 525.67, ALogP 4.28, HBA 7, HBD 2, PSA 108.83, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCC3)cc2)c2ccccc2n1
InChIKey: KVMYRTIGLLQRFY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 1511 nM (pChEMBL 5.820000171661377)
Descriptors: MW 468.58, ALogP 4.35, HBA 6, HBD 2, PSA 105.59, QED 0.38
Compound (SMILES): C=CCN1CCC(C(=O)NO)C(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: PGTJOSSSBWAALE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 509.63, ALogP 3.53, HBA 7, HBD 2, PSA 108.83, QED 0.26
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCNCC3)cc2)c2ccccc2n1
InChIKey: PVWTVPDAGBLFIJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 483.59, ALogP 3.16, HBA 7, HBD 3, PSA 117.62, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCC3)cc2)c2ccccc2n1
InChIKey: MCBALNMZVCCHAP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 454.55, ALogP 3.96, HBA 6, HBD 2, PSA 105.59, QED 0.39
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3NCCCC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: QDMJDGKLXWJUSU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 469.56, ALogP 2.77, HBA 7, HBD 3, PSA 117.62, QED 0.36
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(N/C(=N/C2CCCCC2)N2CCNCC2)cc1
InChIKey: YEXGHTGVNJDCFJ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity for human Melanocortin 4 receptor as stimulated cAMP release
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 502.49, ALogP 4.97, HBA 3, HBD 3, PSA 68.76, QED 0.39
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCN(C(C)C)C3)cc2)c2ccccc2n1
InChIKey: AENHIDVKFOYIJJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 511.64, ALogP 3.89, HBA 7, HBD 2, PSA 108.83, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3CNCCC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: YCBSBKZAEBKTSY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 469.56, ALogP 2.63, HBA 7, HBD 3, PSA 117.62, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCN(C)C3)cc2)c2ccccc2n1
InChIKey: NGBXKQSVMZPDNE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 497.62, ALogP 3.5, HBA 7, HBD 2, PSA 108.83, QED 0.36
Compound (SMILES): CCCCCN1CCC(CC(=O)NO)(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: YDTKUAMJIYPIGB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 539.7, ALogP 4.67, HBA 7, HBD 2, PSA 108.83, QED 0.2
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3CN(C(C)C)CCC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: RLQDDFZTFKMONF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 511.64, ALogP 3.75, HBA 7, HBD 2, PSA 108.83, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCN(CC(C)C)C3)cc2)c2ccccc2n1
InChIKey: GZPFSVVEOIXUBD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 539.7, ALogP 4.53, HBA 7, HBD 2, PSA 108.83, QED 0.29
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)COC3)cc2)c2ccccc2n1
InChIKey: JTEXDSSTTHRJGK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 456.52, ALogP 2.81, HBA 7, HBD 2, PSA 114.82, QED 0.4
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN([C@@H]2CCCC[C@H]2n2cncn2)CC1)C1Cc2ccccc2CN1
InChIKey: OUXUPILGGCGFJJ-STXVGSIRSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity towards Melanocortin 5 receptor using [125I]NDP-MSH
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 576.15, ALogP 3, HBA 7, HBD 2, PSA 95.39, QED 0.45
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCCN3C)cc2)c2ccccc2n1
InChIKey: OOVNTYFKKPGWIY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 497.62, ALogP 3.65, HBA 7, HBD 2, PSA 108.83, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCN(C)C3)cc2)c2ccccc2n1
InChIKey: HUNBFLZYPNPINY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 483.59, ALogP 3.11, HBA 7, HBD 2, PSA 108.83, QED 0.37
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3C(C(=O)NO)CCCN3C)cc2)c2ccccc2n1
InChIKey: HTTGXWWZNURROV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 483.59, ALogP 3.11, HBA 7, HBD 2, PSA 108.83, QED 0.39
Compound (SMILES): C[C@@H]1CN(/C(=N/c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)NC2CCCCC2)CCN1
InChIKey: PBZOSRKDAHPMMH-LJQANCHMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of human Melanocortin 5 receptor
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 516.52, ALogP 5.17, HBA 3, HBD 3, PSA 68.76, QED 0.37
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCNC3)cc2)c2ccccc2n1
InChIKey: ZYBZWGUZKUJPEX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 483.59, ALogP 3.16, HBA 7, HBD 3, PSA 117.62, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCN(CC(C)C)C3)cc2)c2ccccc2n1
InChIKey: QNVRWDPZVVAENF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 525.67, ALogP 4.14, HBA 7, HBD 2, PSA 108.83, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3NCCC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: NWEMVUGYMZFTLT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 455.54, ALogP 2.38, HBA 7, HBD 3, PSA 117.62, QED 0.37
Compound (SMILES): CC(=O)N1CCCC1(CC(=O)NO)CS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1
InChIKey: SGKYEMLYQFTLEW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 511.6, ALogP 3.17, HBA 7, HBD 2, PSA 125.9, QED 0.35
Compound (SMILES): Fc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: FSSDAFCFDRVHKW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta2 using 0.5 nM [3H]epibatidine
Measurement: Ki = 0.504 nM (pChEMBL 9.300000190734863)
Descriptors: MW 286.32, ALogP 3.63, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): CCCCN1CCC(C(=O)NO)C(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: IGCXXFVEWDCCKV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 525.67, ALogP 4.14, HBA 7, HBD 2, PSA 108.83, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCOCC3)cc2)c2ccccc2n1
InChIKey: KCWUMRBDUUZPAL-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Effect on TNF-Alpha release in LPS-stimulated human whole blood assay
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 484.57, ALogP 3.59, HBA 7, HBD 2, PSA 114.82, QED 0.37
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3CCNCC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: VTKKCTKODCNOOX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 469.56, ALogP 2.63, HBA 7, HBD 3, PSA 117.62, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCN3)cc2)c2ccccc2n1
InChIKey: TUZYRFJHUHCUNQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 469.56, ALogP 2.91, HBA 7, HBD 3, PSA 117.62, QED 0.34
Compound (SMILES): C[C@H]1CN(/C(=N/c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)NC2CCCCC2)CCN1
InChIKey: PBZOSRKDAHPMMH-IBGZPJMESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of human Melanocortin 5 receptor
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 516.52, ALogP 5.17, HBA 3, HBD 3, PSA 68.76, QED 0.37
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3CCN(C(C)C)CC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: IFZNBBFLMYGGPO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 511.64, ALogP 3.75, HBA 7, HBD 2, PSA 108.83, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCN3CC(C)C)cc2)c2ccccc2n1
InChIKey: JCNKARFKCMFPMK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 525.67, ALogP 4.28, HBA 7, HBD 2, PSA 108.83, QED 0.3
Compound (SMILES): CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5ccc(OC)cc45)[C@](C(=O)OC)(C2)[C@H]13
InChIKey: MMAYTCMMKJYIAM-RUGRQLENSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human brain TRPV1 expressed in HEK293T cells assessed as inhibition of heat-induced intracellular Ca2+ influx measured for 42 mins by fluorescence-based assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 368.48, ALogP 3.26, HBA 4, HBD 1, PSA 54.56, QED 0.85
Compound (SMILES): C#CN1CCC(C(=O)NO)C(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: VACPECYZKUSTIV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 493.59, ALogP 2.93, HBA 7, HBD 2, PSA 108.83, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCN(C)CC3)cc2)c2ccccc2n1
InChIKey: GQEXSMDDEGSZJA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 497.62, ALogP 3.5, HBA 7, HBD 2, PSA 108.83, QED 0.36
Compound (SMILES): Fc1ncc(C2CC3CCC2N3)cc1-c1ccc(Cl)cc1
InChIKey: UQPRWQKVHVBIQE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta2 using 0.5 nM [3H]epibatidine
Measurement: Ki = 0.339 nM (pChEMBL 9.470000267028809)
Descriptors: MW 302.78, ALogP 4.15, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): CCC(C)N1CCC(C(=O)NO)C(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: XDBJJTDYSZNDQT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 525.67, ALogP 4.14, HBA 7, HBD 2, PSA 108.83, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCCC3)cc2)c2ccccc2n1
InChIKey: UXWAVVXCMUJGHD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 482.6, ALogP 4.74, HBA 6, HBD 2, PSA 105.59, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3CCN(C)CC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: UJCQVXJYOKSWGB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 483.59, ALogP 2.97, HBA 7, HBD 2, PSA 108.83, QED 0.39
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCN3C)cc2)c2ccccc2n1
InChIKey: VMEQJHZAHNCRQC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 483.59, ALogP 3.26, HBA 7, HBD 2, PSA 108.83, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)cc1C
InChIKey: VCSQVKQFGYRGEH-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 371.44, ALogP 4.86, HBA 2, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): O=C(NC1CN(c2ccncc2)C1)c1cc2ccccc2n1Cc1cc(-c2ccc(Cl)s2)on1
InChIKey: OVIAMVWKKVORLD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration in dilute prothrombin time assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 489.99, ALogP 5.07, HBA 7, HBD 1, PSA 76.19, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3C(C(=O)NO)CCN3C)cc2)c2ccccc2n1
InChIKey: QPQUYVHWOXJEPM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 469.56, ALogP 2.72, HBA 7, HBD 2, PSA 108.83, QED 0.4
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCO3)cc2)c2ccccc2n1
InChIKey: LCIIHDPWZSSNGB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 470.55, ALogP 3.34, HBA 7, HBD 2, PSA 114.82, QED 0.38