lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(COCCO)C2)cc1
InChIKey: ONRIJZVBAOPUHE-GDLZYMKVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 539.67, ALogP 4.34, HBA 6, HBD 1, PSA 84.66, QED 0.45
Compound (SMILES): COCCOC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIKey: OMKDFVUMRKROMY-SSEXGKCCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 553.7, ALogP 4.99, HBA 6, HBD 0, PSA 73.66, QED 0.37
Compound (SMILES): COCCOC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(F)cc1)C2
InChIKey: IQSFLWKMHDHZDX-AREMUKBSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 515.58, ALogP 3.83, HBA 6, HBD 0, PSA 73.66, QED 0.43
Compound (SMILES): CC(C)CN(C[C@H](O)C(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: AEJMWTIBRVQCOF-KBPBESRZSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 368.39, ALogP 0.5, HBA 5, HBD 5, PSA 147.4, QED 0.43
Compound (SMILES): COc1nc(NCCN2CCOCC2)ncc1C(=O)Nc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1C
InChIKey: WUMDGSDOEVTXMW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 558.56, ALogP 4.06, HBA 8, HBD 3, PSA 117.71, QED 0.36
Compound (SMILES): COc1nc(NC2CCN(C)CC2)ncc1C(=O)Nc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1C
InChIKey: COOKXSKUMOQNOB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 542.56, ALogP 4.82, HBA 7, HBD 3, PSA 108.48, QED 0.39
Compound (SMILES): CC(C)c1c(-c2nnc(N3CCC(N)CC3)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
InChIKey: NLNSEABQNGLUMD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 537.58, ALogP 3.74, HBA 10, HBD 3, PSA 139.5, QED 0.32
Compound (SMILES): FCCOc1ccc(CN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: INXHZFDLASUEAY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 long receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 348.85, ALogP 4.01, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): CC(C)c1c(-c2nnc(NCCCCN)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
InChIKey: ZWBUEQUTXFJDFT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 525.56, ALogP 3.97, HBA 10, HBD 4, PSA 148.29, QED 0.21
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)c(OCCF)cc1OC
InChIKey: KPFBQVMYZMGXQK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 long receptor
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 404.48, ALogP 3.38, HBA 6, HBD 0, PSA 43.4, QED 0.64
Compound (SMILES): COc1cc(CN2CCN(c3ccc(Cl)cc3)CC2)ccc1OCCF
InChIKey: VVRAANFGOIKBRD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 long receptor
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 378.88, ALogP 4.02, HBA 4, HBD 0, PSA 24.94, QED 0.73
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=S)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: KAPPMFUDCROIMR-INIZCTEOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 492.38, ALogP 3.72, HBA 6, HBD 2, PSA 93.45, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(Cc2cccc(OCCF)c2)CC1
InChIKey: FTRMVNZQPKCUAS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 long receptor
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 344.43, ALogP 3.37, HBA 4, HBD 0, PSA 24.94, QED 0.77
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2cccn2C)C(=O)O)cc1
InChIKey: MNQPNRJJCPTCFB-HNNXBMFYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.43, ALogP 1.22, HBA 7, HBD 2, PSA 115.45, QED 0.61
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(C)noc2C)C(=O)O)cc1
InChIKey: KNSNCKFGKKFIGH-HNNXBMFYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 426.43, ALogP 1.49, HBA 8, HBD 2, PSA 136.55, QED 0.58
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2sccc2Cl)C(=O)O)cc1
InChIKey: CKVRPDLELYWMQI-AWEZNQCLSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 447.9, ALogP 2.6, HBA 7, HBD 2, PSA 110.52, QED 0.58
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](O)C(=O)NO)S(=O)(=O)C(C)C)cc2)cc1
InChIKey: BEGMRZSKEXZQQD-SFHVURJKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2
Measurement: IC50 = 1233 nM (pChEMBL 5.909999847412109)
Descriptors: MW 408.48, ALogP 2.2, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): CCCS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(Oc2ccc(C)cc2)cc1
InChIKey: QTXVUOFTEGYFFX-SFHVURJKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 408.48, ALogP 2.2, HBA 6, HBD 3, PSA 116.17, QED 0.43
Compound (SMILES): CCS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(Oc2ccc(C)cc2)cc1
InChIKey: KATLUBNAFTZQRL-KRWDZBQOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 394.45, ALogP 1.81, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CNCc1cccnc1
InChIKey: SKEKTDQXWYTVGO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.47, ALogP 3, HBA 3, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): O=C1CCCN1CCc1ccc(C2=CCC3CN(Cc4ccccc4)CC23)cc1
InChIKey: ZBSRSMRKEMXADB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 386.54, ALogP 4.39, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): COc1ccc(CSc2nnc(NC(=O)c3ccccc3Cl)s2)cc1
InChIKey: JDMACDSDZWBSHO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 391.91, ALogP 4.74, HBA 6, HBD 1, PSA 64.11, QED 0.49
Compound (SMILES): O=C(Nc1nnc(SCc2ccccc2)s1)c1ccccc1Cl
InChIKey: GRFQAUITCWORHS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 361.88, ALogP 4.74, HBA 5, HBD 1, PSA 54.88, QED 0.53
Compound (SMILES): O=C(Nc1nnc(SCc2cccc(Cl)c2)s1)c1ccccc1Cl
InChIKey: JDCSVKZQHUSGTB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 396.32, ALogP 5.39, HBA 5, HBD 1, PSA 54.88, QED 0.46
Compound (SMILES): COCCOC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccccc1)C2
InChIKey: WAWMUQMTWOCWRK-AREMUKBSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 497.59, ALogP 3.69, HBA 6, HBD 0, PSA 73.66, QED 0.44
Compound (SMILES): COCCOC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C)cc1)C2
InChIKey: RROWGHHVPJSOMA-HHHXNRCGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 511.62, ALogP 4, HBA 6, HBD 0, PSA 73.66, QED 0.43
Compound (SMILES): CC(C)CN(C[C@H](O)C(=O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: MKODWSWFPOSLLD-PMACEKPBSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 428.49, ALogP 2.46, HBA 4, HBD 4, PSA 127.17, QED 0.46
Compound (SMILES): CCCOC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIKey: QAFAJQWSDBZGNB-AREMUKBSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 549.59, ALogP 5.48, HBA 5, HBD 0, PSA 64.43, QED 0.29
Compound (SMILES): CNc1ncc(C(=O)Nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)c(Oc2ccccc2)n1
InChIKey: GSKDHAVJCUTIGZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 521.5, ALogP 6.14, HBA 6, HBD 3, PSA 105.24, QED 0.27
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1cnc(NCCN2CCOCC2)nc1Oc1ccccc1
InChIKey: WGALYVGOLFTUBQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 620.63, ALogP 5.84, HBA 8, HBD 3, PSA 117.71, QED 0.2
Compound (SMILES): CC(C)CN(C[C@H](O)C(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)O
InChIKey: UOJKOYVPHFAXMP-ROUUACIJSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 402.45, ALogP 1.95, HBA 4, HBD 4, PSA 127.17, QED 0.51
Compound (SMILES): CNc1ncc(C(=O)Nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3C)ccc2C)c(OC)n1
InChIKey: HDZJMFILKBJUIC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 473.46, ALogP 4.67, HBA 6, HBD 3, PSA 105.24, QED 0.48
Compound (SMILES): CC(C)c1c(-c2nnc(NCCCN(C)C)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
InChIKey: NATXHFKXFMNQDO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 539.59, ALogP 4.18, HBA 10, HBD 3, PSA 125.51, QED 0.24
Compound (SMILES): CNCCCNc1nnc(-c2cn3ncnc(Nc4cc(C(=O)NC5CC5)c(F)cc4F)c3c2C(C)C)o1
InChIKey: YXVBGKJDCKGSED-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 525.56, ALogP 3.84, HBA 10, HBD 4, PSA 134.3, QED 0.22
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(OCCF)cc2)CC1
InChIKey: RLXWQKHLDFBDJH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 long receptor
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 344.43, ALogP 3.37, HBA 4, HBD 0, PSA 24.94, QED 0.77
Compound (SMILES): CC(C)c1c(-c2nnc(NCCCN)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
InChIKey: GOZLZTGPYFRJDJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 511.54, ALogP 3.58, HBA 10, HBD 4, PSA 148.29, QED 0.23
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCF
InChIKey: FKHJOYFNYFVDRF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 long receptor
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 374.46, ALogP 3.37, HBA 5, HBD 0, PSA 34.17, QED 0.71
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2cccnc2Cl)C(=O)O)cc1
InChIKey: PWLBENPPAZYTLF-HNNXBMFYSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 442.86, ALogP 1.93, HBA 7, HBD 2, PSA 123.41, QED 0.54
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2cc(F)ccc2Cl)C(=O)O)cc1
InChIKey: GRCQDFIJVDYPTO-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 459.86, ALogP 2.67, HBA 6, HBD 2, PSA 110.52, QED 0.56
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cncc2Cl)C(=O)O)cc1
InChIKey: VVRIPMSPBSGFPZ-HNNXBMFYSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 477.3, ALogP 2.58, HBA 7, HBD 2, PSA 123.41, QED 0.54
Compound (SMILES): CC(=O)N(C[C@H](O)C(=O)NO)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: HFAMBBILJIHLFF-INIZCTEOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of catalytic domain MMP9
Measurement: IC50 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 364.79, ALogP 2.35, HBA 5, HBD 3, PSA 99.1, QED 0.54
Compound (SMILES): CC(C)C(=O)N(C[C@H](O)C(=O)NO)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: QMFXBRFSLXUTKY-KRWDZBQOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of catalytic domain MMP9
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 392.84, ALogP 2.99, HBA 5, HBD 3, PSA 99.1, QED 0.5
Compound (SMILES): FC1(F)CCN(CCc2ccc(C3=CCC4CN(Cc5ccccc5)CC34)cc2)C1
InChIKey: ARXINUPRMISVLG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex
Measurement: Ki = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 408.54, ALogP 5.11, HBA 2, HBD 0, PSA 6.48, QED 0.66
Compound (SMILES): NCC1CC1(C(=O)C1NCCc2ccccc21)c1ccccc1
InChIKey: QSCRGZVJRUUPPV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 306.41, ALogP 2.36, HBA 3, HBD 2, PSA 55.12, QED 0.91
Compound (SMILES): OC[C@@H]1CCCN1CCc1ccc(C2=CCC3CN(Cc4ccccc4)CC23)cc1
InChIKey: CNPAPCMIYUFOOZ-AYIJWJHJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 402.58, ALogP 4.22, HBA 3, HBD 1, PSA 26.71, QED 0.75
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CNCc1ccccn1
InChIKey: XYNHEKMBRVZVQR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 337.47, ALogP 3, HBA 3, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CNCc1ccc[nH]1
InChIKey: SZXFAVGUAGOGII-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 325.46, ALogP 2.93, HBA 2, HBD 2, PSA 48.13, QED 0.78
Compound (SMILES): O=C(Nc1nnc(SCc2cccc(Cl)c2)s1)c1ccc(F)cc1
InChIKey: GPICYOXDOHPDFD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 379.87, ALogP 4.88, HBA 5, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): O=C(Nc1nnc(SCc2ccccc2)s1)c1ccc(Cl)cc1
InChIKey: IGJJUKKHOIAHIX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 361.88, ALogP 4.74, HBA 5, HBD 1, PSA 54.88, QED 0.53
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccccc1Cl
InChIKey: WXXFWDYVXQHEJU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: Ki = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 379.87, ALogP 4.88, HBA 5, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): CCOC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIKey: SLKURXRZHJOZOD-RUZDIDTESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 535.56, ALogP 5.09, HBA 5, HBD 0, PSA 64.43, QED 0.41
Compound (SMILES): O=C(Nc1nnc(SCc2cccc(F)c2)s1)c1ccccc1Cl
InChIKey: ORNALFBTQOYCMM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 379.87, ALogP 4.88, HBA 5, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): CCOC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIKey: KEWIBZFESTXMFD-GDLZYMKVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 523.67, ALogP 5.37, HBA 5, HBD 0, PSA 64.43, QED 0.44
Compound (SMILES): COC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIKey: PDLFLFQYVXUBDM-XMMPIXPASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 521.54, ALogP 4.7, HBA 5, HBD 0, PSA 64.43, QED 0.46
Compound (SMILES): Fc1ccc(CC23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(Cc2ccncc2)C3)cc1
InChIKey: SKESTLBPFVXIPV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 468.55, ALogP 5.62, HBA 4, HBD 0, PSA 33.95, QED 0.38
Compound (SMILES): CC(C)c1c(-c2nnc(NCC(C)(C)CN)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
InChIKey: RHBYGIDSEIHDRP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 539.59, ALogP 4.21, HBA 10, HBD 4, PSA 148.29, QED 0.23
Compound (SMILES): CC(C)c1c(-c2nnc(NCC(C)(C)N)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
InChIKey: YTYBFVQRVOHAAA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 525.56, ALogP 3.97, HBA 10, HBD 4, PSA 148.29, QED 0.25
Compound (SMILES): O=C([C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O)N1CCSCC1
InChIKey: BRURSPOWURURLR-KSVNGYGVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 632.94, ALogP 2.61, HBA 10, HBD 3, PSA 116.4, QED 0.29
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2ccc(S(C)(=O)=O)cc2Cl)C(=O)O)cc1
InChIKey: CIENDPDTDYSFMM-SFHVURJKSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 519.96, ALogP 1.94, HBA 8, HBD 2, PSA 144.66, QED 0.46
Compound (SMILES): O=C([C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O)N1CCC(O)CC1
InChIKey: HGWXPRKOQIXJQM-GRXQJBFDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 630.9, ALogP 2.02, HBA 10, HBD 4, PSA 136.63, QED 0.25
Compound (SMILES): CO[C@@H](CN(c1ccc(Oc2ccc(C)cc2)cc1)S(C)(=O)=O)C(=O)NO
InChIKey: BNMLMEDMDSOEPR-KRWDZBQOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 394.45, ALogP 2.07, HBA 6, HBD 2, PSA 105.17, QED 0.52
Compound (SMILES): NCC1CC1(C(=O)N1CCCc2ccccc21)c1ccccc1
InChIKey: NUAPUMDPHIFPBC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 306.41, ALogP 2.88, HBA 2, HBD 1, PSA 46.33, QED 0.95
Compound (SMILES): CO[C@H](CN(c1ccc(Oc2ccc(C)cc2)cc1)S(C)(=O)=O)C(=O)NO
InChIKey: BNMLMEDMDSOEPR-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 394.45, ALogP 2.07, HBA 6, HBD 2, PSA 105.17, QED 0.52
Compound (SMILES): OC[C@H]1CCCN1CCc1ccc(C2=CCC3CN(Cc4ccccc4)CC23)cc1
InChIKey: CNPAPCMIYUFOOZ-JEUPEJDTSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex
Measurement: Ki = 0.5129 nM (pChEMBL 9.289999961853027)
Descriptors: MW 402.58, ALogP 4.22, HBA 3, HBD 1, PSA 26.71, QED 0.75
Compound (SMILES): C1=C(c2ccc(CCN3CCCC3)cc2)C2CN(Cc3ccccc3)CC2C1
InChIKey: JLDPRWUTMGAVLL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex
Measurement: Ki = 0.309 nM (pChEMBL 9.510000228881836)
Descriptors: MW 372.56, ALogP 4.86, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): CC1CCCN1CCc1ccc(C2=CCC3CN(Cc4ccccc4)CC23)cc1
InChIKey: OIHRIEUENZKCPW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex
Measurement: Ki = 0.05888 nM (pChEMBL 10.229999542236328)
Descriptors: MW 386.58, ALogP 5.25, HBA 2, HBD 0, PSA 6.48, QED 0.67
Compound (SMILES): CN1CCN(CCc2ccc(C3=CCC4CN(Cc5ccccc5)CC34)cc2)CC1
InChIKey: WTJMJPZPMMIOOV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 401.6, ALogP 4.01, HBA 3, HBD 0, PSA 9.72, QED 0.72
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(Br)cc2)s1)c1ccccc1Cl
InChIKey: ROHHUXKBFOQTFE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 440.78, ALogP 5.5, HBA 5, HBD 1, PSA 54.88, QED 0.42
Compound (SMILES): O=C(Nc1nnc(SCc2ccc([N+](=O)[O-])cc2)s1)c1ccc(F)cc1
InChIKey: ZCTZROLDASTMAW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 390.42, ALogP 4.13, HBA 7, HBD 1, PSA 98.02, QED 0.29
Compound (SMILES): O=C(Nc1nnc(SCc2cccc(F)c2)s1)c1ccc(Cl)cc1
InChIKey: YIGAJEDSJOASLF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 379.87, ALogP 4.88, HBA 5, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): COC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIKey: MQLYVQIGSYLRLH-MUUNZHRXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 509.65, ALogP 4.98, HBA 5, HBD 0, PSA 64.43, QED 0.49
Compound (SMILES): COc1ccc(CSc2nnc(NC(=O)c3ccc(F)cc3)s2)cc1
InChIKey: VODJFDOZEPTOQI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 375.45, ALogP 4.23, HBA 6, HBD 1, PSA 64.11, QED 0.52
Compound (SMILES): COC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C)cc1)C2
InChIKey: RGLSTIMKKNKDQQ-RUZDIDTESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 467.57, ALogP 3.99, HBA 5, HBD 0, PSA 64.43, QED 0.57
Compound (SMILES): COC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(F)cc1)C2
InChIKey: FYVABXFXVMYQBW-XMMPIXPASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 471.53, ALogP 3.82, HBA 5, HBD 0, PSA 64.43, QED 0.57
Compound (SMILES): CC(C)CN(C[C@H](O)C(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: CERYYXRBRYOZMX-HOTGVXAUSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 391.42, ALogP 1.28, HBA 4, HBD 5, PSA 142.96, QED 0.44
Compound (SMILES): Fc1ccc(CC23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(Cc2cccnc2)C3)cc1
InChIKey: NNNYOHDJEYLLKD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 468.55, ALogP 5.62, HBA 4, HBD 0, PSA 33.95, QED 0.38
Compound (SMILES): O=C([C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O)N1CCCC1
InChIKey: LPUWUJKXBAJQPQ-KSVNGYGVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 600.87, ALogP 2.65, HBA 9, HBD 3, PSA 116.4, QED 0.3
Compound (SMILES): O=C([C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O)N1CCC1
InChIKey: LNSSSKHVPAVKJO-QCUYGVNKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 586.84, ALogP 2.26, HBA 9, HBD 3, PSA 116.4, QED 0.31
Compound (SMILES): C[C@H]1CN([C@@H]2CC[C@@]3(CCO[C@H]3OCc3cc(F)cc(C(F)(F)F)c3)C2)CC[C@@]12C=Cc1ccccc12
InChIKey: MGGAVHMSVGABJH-NDVSTMMLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 assessed as inhibition of MCP1-induced monocyte chemotaxis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 515.59, ALogP 6.95, HBA 3, HBD 0, PSA 21.7, QED 0.41
Compound (SMILES): CS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: UNYQRNBJIKAMKU-INIZCTEOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2
Measurement: IC50 = 2917 nM (pChEMBL 5.539999961853027)
Descriptors: MW 448.42, ALogP 1.92, HBA 6, HBD 3, PSA 116.17, QED 0.42
Compound (SMILES): Cc1ccc(Oc2ccc(N(CC(C)(O)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: VAYOACRDUZWWKM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 394.45, ALogP 1.81, HBA 6, HBD 3, PSA 116.17, QED 0.49
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CNCc1ccco1
InChIKey: RBGQVIWIAYEYFG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.44, ALogP 3.2, HBA 3, HBD 1, PSA 45.48, QED 0.81
Compound (SMILES): NCC1CC1(C(=O)N1CCCCCC1)c1ccccc1
InChIKey: PZVMCTLCQFNWSD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 272.39, ALogP 2.31, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CNCc1cnco1
InChIKey: PGQYZXSMJFWTHI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 327.43, ALogP 2.59, HBA 4, HBD 1, PSA 58.37, QED 0.81
Compound (SMILES): O=C(Nc1nnc(SCc2cccc(F)c2)s1)c1ccc(F)cc1
InChIKey: WBVGJYCBBLEJDV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 363.41, ALogP 4.36, HBA 5, HBD 1, PSA 54.88, QED 0.54
Compound (SMILES): CN1CCN(C[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C3)CC1
InChIKey: CRNBLUOPQLCADK-YTTGMZPUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 577.77, ALogP 4.58, HBA 6, HBD 0, PSA 61.68, QED 0.44
Compound (SMILES): COc1ccc(CSc2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1
InChIKey: PDAYHGJHVAXFEJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 391.91, ALogP 4.74, HBA 6, HBD 1, PSA 64.11, QED 0.49
Compound (SMILES): COC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccccc1)C2
InChIKey: IKRBNDCVQKJNNL-XMMPIXPASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 453.54, ALogP 3.68, HBA 5, HBD 0, PSA 64.43, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(CN3CCOCC3)C2)cc1
InChIKey: GGJJEBNVSUSMAO-HKBQPEDESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 564.73, ALogP 4.66, HBA 6, HBD 0, PSA 67.67, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(CO)C2)cc1
InChIKey: CIJCJPHZCXBSOM-HHHXNRCGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 495.62, ALogP 4.32, HBA 5, HBD 1, PSA 75.43, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(CO)C1
InChIKey: ZSOYCCGDQFNMCS-HSZRJFAPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 457.5, ALogP 3.16, HBA 5, HBD 1, PSA 75.43, QED 0.65
Compound (SMILES): Fc1ccc(CC23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(Cc2ccccn2)C3)cc1
InChIKey: ZJBUZFTUQSSYEH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 468.55, ALogP 5.62, HBA 4, HBD 0, PSA 33.95, QED 0.38
Compound (SMILES): Fc1ccc(CC23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(Cc2ccccc2)C3)cc1
InChIKey: WFSIGTBJUNJKRG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 467.56, ALogP 6.23, HBA 3, HBD 0, PSA 21.06, QED 0.35
Compound (SMILES): O=C(CSc1nc2ccc(NC(=O)c3ccccc3Br)cc2s1)NCCc1ccccc1
InChIKey: ZBNHYUPVZXORPI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 526.48, ALogP 5.76, HBA 5, HBD 2, PSA 71.09, QED 0.29
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C(=O)C(=O)c4ccccc4)cc3)cc2)nc(C)n1
InChIKey: BYEFPUXSXQNOAP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 514.56, ALogP 4.21, HBA 7, HBD 2, PSA 135.19, QED 0.27
Compound (SMILES): CC(C)Nc1nnc(-c2cn3ncnc(Nc4cc(C(=O)NC5CC5)c(F)cc4F)c3c2C(C)C)o1
InChIKey: AVSVDPPALUYPPZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 496.52, ALogP 4.64, HBA 9, HBD 3, PSA 122.27, QED 0.32
Compound (SMILES): CC(C)c1c(-c2nnc(NCCO)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
InChIKey: FXFJPJRHXSPGDP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 498.49, ALogP 3.22, HBA 10, HBD 4, PSA 142.5, QED 0.27
Compound (SMILES): CCCNc1nnc(-c2cn3ncnc(Nc4cc(C(=O)NC5CC5)c(F)cc4F)c3c2C(C)C)o1
InChIKey: RDIYHPCEDLSJLN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 496.52, ALogP 4.64, HBA 9, HBD 3, PSA 122.27, QED 0.31
Compound (SMILES): CN1CCN(C(=O)[C@H]2S[C@@H](n3cnc4c(NCc5cccc(I)c5)nc(Cl)nc43)[C@H](O)[C@@H]2O)CC1
InChIKey: MYBNXQKFNAUZPY-GRXQJBFDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 629.91, ALogP 1.81, HBA 10, HBD 3, PSA 119.64, QED 0.29
Compound (SMILES): CCN(C(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O)c1ccccc1
InChIKey: REMDNJBPGYCGTO-CMCWBKRRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 650.93, ALogP 4.09, HBA 9, HBD 3, PSA 116.4, QED 0.2
Compound (SMILES): O=C([C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O)N1CCCCC1
InChIKey: UIMMMRXEOXHKFQ-GRXQJBFDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 614.9, ALogP 3.04, HBA 9, HBD 3, PSA 116.4, QED 0.3
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@@H](O)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: BMSDLUUZGPIUGG-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 380.42, ALogP 1.42, HBA 6, HBD 3, PSA 116.17, QED 0.49
Compound (SMILES): CCCc1cccc2c1n(C)c(=N)n2CC(=O)c1ccc(Cl)cc1
InChIKey: JDZGIFFBNRYBOR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells by FLIPR-based calcium mobilization assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 341.84, ALogP 3.95, HBA 4, HBD 1, PSA 50.78, QED 0.7
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CNCc1ncco1
InChIKey: NCRFMJNGTNNKEE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 327.43, ALogP 2.59, HBA 4, HBD 1, PSA 58.37, QED 0.81
Compound (SMILES): CN(C)c1ccc(/C=C2\CCC/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1
InChIKey: XRJCFZUOXQVWGF-NWILIBCHSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi trypanothione reductase expressed in Escherichia coli BL21(DE3) assessed as reduction of oxidized trypanothione preincubated for 30 mins measured for 30 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.5, ALogP 5.04, HBA 3, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): C1=C(c2ccc(CCN3CCOCC3)cc2)C2CN(Cc3ccccc3)CC2C1
InChIKey: UNRGMCLRRBQICS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex
Measurement: Ki = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 388.56, ALogP 4.1, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): CN(C)c1ccc(/C=C2\CC/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1
InChIKey: GPXHIYXWGUYGHF-MXWIWYRXSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi trypanothione reductase expressed in Escherichia coli BL21(DE3) assessed as reduction of oxidized trypanothione preincubated for 30 mins measured for 30 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.47, ALogP 4.65, HBA 3, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(CN2CCOCC2)C1
InChIKey: UOWXQTQXUROMFM-MHZLTWQESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 508.62, ALogP 3.36, HBA 6, HBD 0, PSA 67.67, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(CN3CCCCC3)C2)cc1
InChIKey: DOLSDPWCNNSYNQ-YTTGMZPUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 562.76, ALogP 5.82, HBA 5, HBD 0, PSA 58.44, QED 0.39
Compound (SMILES): CC(C)CN(CP(=O)(O)O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O
InChIKey: IQHFJQXJLKTGJO-KRWDZBQOSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.39, ALogP 2.64, HBA 3, HBD 4, PSA 127.17, QED 0.5
Compound (SMILES): Fc1ccc(CC23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(c2ccccc2)C3)cc1
InChIKey: KHCJTDGBXVYTEN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 453.54, ALogP 6.23, HBA 3, HBD 0, PSA 21.06, QED 0.37
Compound (SMILES): COc1cc(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)cc(OC)c1
InChIKey: ZNHZMFMDDLFSPW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 447.5, ALogP 4.05, HBA 8, HBD 1, PSA 104.3, QED 0.46
Compound (SMILES): CCCc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1
InChIKey: WQAFOQHZNVQHFW-KEPSJGTLSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 562.76, ALogP 3.89, HBA 5, HBD 4, PSA 110.77, QED 0.3
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(N2CCCC2)cc(N2CCCC2=O)c1)C(=O)NC1CCCCC1
InChIKey: JMVWEZMBTQMNME-RJSONGRPSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 8793 nM (pChEMBL 5.059999942779541)
Descriptors: MW 589.78, ALogP 3.54, HBA 6, HBD 4, PSA 114.01, QED 0.3
Compound (SMILES): CNc1nnc(-c2cn3ncnc(Nc4cc(C(=O)NC5CC5)c(F)cc4F)c3c2C(C)C)o1
InChIKey: KDTMLCXQOWKVOF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 468.47, ALogP 3.86, HBA 9, HBD 3, PSA 122.27, QED 0.37
Compound (SMILES): CC(C)c1c(-c2nnc(N(C)C)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
InChIKey: DQBDGBGYLBNZBT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 482.5, ALogP 3.88, HBA 9, HBD 2, PSA 113.48, QED 0.41
Compound (SMILES): CN(CCO)C(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: XCHYITXDTFKRLZ-QCUYGVNKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 604.86, ALogP 1.48, HBA 10, HBD 4, PSA 136.63, QED 0.23
Compound (SMILES): CN(C)C(=O)[C@H]1S[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: MZEXKOVEDRMBNG-MEQWQQMJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 426.93, ALogP 1.26, HBA 9, HBD 3, PSA 116.4, QED 0.63
Compound (SMILES): CCCN(C)C(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: KLCIFIUHOLBBDX-KSVNGYGVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 602.89, ALogP 2.9, HBA 9, HBD 3, PSA 116.4, QED 0.28
Compound (SMILES): CN(C)C(=O)[C@H]1S[C@@H](n2cnc3c(NC4CCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: ZGHAVCDDQXZSFI-BQVMBELUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 412.9, ALogP 0.87, HBA 9, HBD 3, PSA 116.4, QED 0.63
Compound (SMILES): CS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: WUDIIDPVRNKUNH-INIZCTEOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2
Measurement: IC50 = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 414.87, ALogP 1.55, HBA 6, HBD 3, PSA 116.17, QED 0.45
Compound (SMILES): NCC1CC1(C(=O)N1CCOCC1)c1ccccc1
InChIKey: YLMUIVZGFNCEHD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 260.34, ALogP 0.76, HBA 3, HBD 1, PSA 55.56, QED 0.87
Compound (SMILES): Cc1ccc(Oc2ccc(N(CCC(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: JZMCRZFBCUTVMT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 364.42, ALogP 2.45, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): NCC1CC1(C(=O)N1CCCCC1)c1ccccc1
InChIKey: HFDKMRZLKAZCKK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 258.37, ALogP 1.92, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CNCC(OC)OC
InChIKey: KGCAQBRBCVWBSF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 334.46, ALogP 2.02, HBA 4, HBD 1, PSA 50.8, QED 0.67
Compound (SMILES): Cc1ccc(Oc2ccc(N(CC(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: VOASHVXIDJYPJH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of catalytic domain MMP9
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 350.4, ALogP 2.06, HBA 5, HBD 2, PSA 95.94, QED 0.61