lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)CCCN(CCCCN1CCN(c3ccccc3OC)CC1)C2=O
InChIKey: OLFPBASVCZUWSQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]Spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 437.58, ALogP 3.69, HBA 5, HBD 0, PSA 45.25, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3cc(F)ccc3C2=O)CC1
InChIKey: ZAZPPOBRQFIKRC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]Spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 411.52, ALogP 3.44, HBA 4, HBD 0, PSA 36.02, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3cc(-c4ccccc4)ccc3C2=O)CC1
InChIKey: UTEITPSYNTYGQL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]Spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 469.63, ALogP 4.96, HBA 4, HBD 0, PSA 36.02, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3c(cccc3-c3ccccc3)C2=O)CC1
InChIKey: VRJXNVWZJIUSSO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]Spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 469.63, ALogP 4.96, HBA 4, HBD 0, PSA 36.02, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3cc(-c4ccco4)ccc3C2=O)CC1
InChIKey: NEDWSVCVHMJKSZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]Spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 459.59, ALogP 4.56, HBA 5, HBD 0, PSA 49.16, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3cc(-c4cccs4)ccc3C2=O)CC1
InChIKey: AMJCGARHMZJBKQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]Spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 475.66, ALogP 5.02, HBA 5, HBD 0, PSA 36.02, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCCc3cc(-c4cccs4)ccc3C2=O)CC1
InChIKey: OXVZLPIGSCONSD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]Spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 489.69, ALogP 5.41, HBA 5, HBD 0, PSA 36.02, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3cc(-c4ccncc4)ccc3C2=O)CC1
InChIKey: PFLVUDAFKXUKEV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]Spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 470.62, ALogP 4.36, HBA 5, HBD 0, PSA 48.91, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3cc(C#N)ccc3C2=O)CC1
InChIKey: UAORLSRHSCKPEH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]Spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 418.54, ALogP 3.17, HBA 5, HBD 0, PSA 59.81, QED 0.65
Compound (SMILES): C#Cc1ccc2c(c1)CCN(CCCCN1CCN(c3ccccc3OC)CC1)C2=O
InChIKey: XKAIELUQYYUCFN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]Spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 417.55, ALogP 3.28, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: NXUHVWMBPOFLMA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 518.51, ALogP 3.14, HBA 8, HBD 2, PSA 114.4, QED 0.38
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)cc1
InChIKey: QCRPOQONCVCBFI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP-14
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 503.58, ALogP 1.49, HBA 8, HBD 2, PSA 125.48, QED 0.45
Compound (SMILES): COc1ccc(-c2nnn(CCCOc3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)n2)cc1
InChIKey: UIGGXLFLAQCMAY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 517.56, ALogP 1.65, HBA 11, HBD 2, PSA 154.76, QED 0.23
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCCCn3nnc(-c4ccc(OC(F)(F)F)cc4)n3)cc2)CCOCC1
InChIKey: BNPWNBBKUMLEJM-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP-8
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 571.53, ALogP 2.54, HBA 11, HBD 2, PSA 154.76, QED 0.21
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OCCCn3nnc(-c4ccc(OC(F)(F)F)cc4)n3)cc2)CC1
InChIKey: MTRATHZFTCSGDT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP-13
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 628.63, ALogP 2.47, HBA 12, HBD 2, PSA 158, QED 0.16
Compound (SMILES): Cc1ccc(-c2nnn(CCCOc3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)n2)nc1
InChIKey: MMCUCOOPEAHRPL-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP-8
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 502.55, ALogP 1.34, HBA 11, HBD 2, PSA 158.42, QED 0.25
Compound (SMILES): Cc1ccc(-c2nnnn2CCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)nc1
InChIKey: LIQFLIXIOKMDTJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP-13
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 502.55, ALogP 1.34, HBA 11, HBD 2, PSA 158.42, QED 0.25
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCCCc3nc(-c4ccc(OC(F)(F)F)cc4)no3)cc2)CCOCC1
InChIKey: VCIBNYPUVKINDS-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP-8
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 571.53, ALogP 3.48, HBA 10, HBD 2, PSA 150.08, QED 0.21
Compound (SMILES): CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OCCCc3nc(-c4ccc(OC(F)(F)F)cc4)no3)cc2)CC1
InChIKey: NVQGQIYFJRAZLX-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP-8
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 598.6, ALogP 3.78, HBA 10, HBD 2, PSA 144.09, QED 0.19
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCCCn3cnc(-c4ccc(OC(F)(F)F)cc4)c3)cc2)CCOCC1
InChIKey: JRPLACGAMSWTCU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP-13
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 569.56, ALogP 3.75, HBA 9, HBD 2, PSA 128.98, QED 0.21
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCCCn3cncc3-c3ccc(OC(F)(F)F)cc3)cc2)CCOCC1
InChIKey: FVPQYGSYGOKFLW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP-13
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 569.56, ALogP 3.75, HBA 9, HBD 2, PSA 128.98, QED 0.21
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCCCc3nnnn3-c3ccc(OC(F)(F)F)cc3)cc2)CCOCC1
InChIKey: UAFRGDNTZQMZFA-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP-8
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 571.53, ALogP 2.4, HBA 11, HBD 2, PSA 154.76, QED 0.21
Compound (SMILES): COc1cc(Cl)c(-c2c(C)nn3c(NCCNC4CCOCC4)cc(C)nc23)c(Cl)c1
InChIKey: CVABPTLRAQIZJU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.4, ALogP 4.51, HBA 7, HBD 2, PSA 72.71, QED 0.5
Compound (SMILES): Cc1cc(N/N=C/c2ccncc2)nc2ccccc12
InChIKey: YHEOEWAPXYGOOW-WOJGMQOQSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 262.32, ALogP 3.38, HBA 4, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)CN(c1cc[n+](Cc3ccc(C[n+]4ccc(N5CCCCC5)cc4)cc3)cc1)CC2.[Br-].[Br-]
InChIKey: XOUCLAXJXODANB-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 536.72, ALogP 4.93, HBA 4, HBD 0, PSA 32.7, QED 0.3
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.N=c1ccc2c(-c3ccc(C(=O)NCCNC(=O)COc4ccc(CCCn5ncc6c5nc(N)n5nc(-c7ccco7)nc65)cc4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIKey: PWTOTAUVEIEQAR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to C-terminal 10xHis and 1D4-tagged C-terminal-truncated human A2A adenosine receptor (1 to 316 residues) expressed in Pichia pastoris expression system at 2 nM after 1 hr by fluorescence polarization assay
Measurement: Kd = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 991.98, ALogP 3.65, HBA 19, HBD 8, PSA 376.54, QED 0.03
Compound (SMILES): CCCCc1ccc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)cc1
InChIKey: JPWASJCSEDYSDE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human SHP2 expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.47, ALogP 4.55, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): COc1ccc(N2CCN(C(c3cccs3)C(C)NC(=O)C(=O)NCc3ccco3)CC2)cc1
InChIKey: QAXOVMMDPXUGKF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12923
Assay: Inhibition of human FAP1 expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.61, ALogP 3.03, HBA 7, HBD 2, PSA 87.05, QED 0.48
Compound (SMILES): CC(NC(=O)C(=O)NCc1cccnc1)C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: OXAZEQNCEUDROZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12923
Assay: Inhibition of human FAP1 expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.6, ALogP 2.97, HBA 6, HBD 2, PSA 77.57, QED 0.51
Compound (SMILES): Cc1ccccc1-c1cccc(CNc2ccc(CCC(=O)O)cc2)c1
InChIKey: RUPXKSLKGSSZCP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium mobilization by microplate assay in presence of 0.05 % bovine serum albumin
Measurement: EC50 = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 345.44, ALogP 5.29, HBA 2, HBD 2, PSA 49.33, QED 0.61
Compound (SMILES): NS(=O)(=O)N1CCC(Nc2nccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)CC1
InChIKey: OMXIAXJGEYOQEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 482.59, ALogP 0.24, HBA 8, HBD 2, PSA 147.82, QED 0.6
Compound (SMILES): O=S(=O)(c1ccc(-c2ccnc(NC3CCNCC3)n2)cc1)N1CCNCC1
InChIKey: IXMFEZPRVSMTLE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 19730 nM (pChEMBL 4.710000038146973)
Descriptors: MW 402.52, ALogP 0.9, HBA 7, HBD 3, PSA 99.25, QED 0.68
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc([S+](C)[O-])n2C)ccn1
InChIKey: DRMJRHUMYBYDIX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 expressed in sf9 cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 372.43, ALogP 2.98, HBA 5, HBD 1, PSA 82.87, QED 0.71
Compound (SMILES): CCS(=O)(=O)c1ccc2oc(-c3ccc4ccccc4c3)nc2c1
InChIKey: KSGCNXAZROJSNW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 527.9 nM (pChEMBL 6.28000020980835)
Descriptors: MW 337.4, ALogP 4.44, HBA 4, HBD 0, PSA 60.17, QED 0.55
Compound (SMILES): Cc1ccc(-c2nc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)ncc2-c2ccc3c(c2)OCCO3)c(F)c1
InChIKey: MAZYNSFCRNJVOU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 604.64, ALogP 5.84, HBA 7, HBD 1, PSA 105.09, QED 0.27
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C1CCCc2onc(O)c21)c1sccc1C
InChIKey: CUESOMOCKVRNIW-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of [3H]GABA uptake at GAT2 in mouse neurons after 3 mins by scintillation counting analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.6, ALogP 5.95, HBA 6, HBD 1, PSA 49.5, QED 0.54
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2
InChIKey: VYUFUXRLJDFDIC-CLAROIROSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1B receptor expressed in CHO cells
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 460.41, ALogP 3.66, HBA 3, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): O=C(N[C@H]1C[C@H]2CC[C@@H](C1)N2)[C@@H](Cc1ccc(Cl)cc1)NC(=O)C1(c2ccc(Cl)cc2)CC1
InChIKey: SKYNZGWJAKYURD-WZYRSQIMSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1B receptor expressed in CHO cells
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 486.44, ALogP 4.15, HBA 3, HBD 3, PSA 70.23, QED 0.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: AVAOWCBMADPQBJ-RJLOISGXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of human XIAP linker BIR2-BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1073.4
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2F)cc1
InChIKey: SLFCKQWVMXDHDU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 576.63, ALogP 6.08, HBA 6, HBD 1, PSA 95.86, QED 0.26
Compound (SMILES): CNc1nc([C@H]2c3ccccc3CN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIKey: LOTUNSOIIWVNBG-JUJUEEDWSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 532.63, ALogP 2.4, HBA 9, HBD 4, PSA 132.61, QED 0.27
Compound (SMILES): O=C(NC1CC1)c1ccc(OCC2CC2C2CCN(c3ncc(Cl)cn3)CC2)cc1F
InChIKey: RWBWCXVARSSZKV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 444.94, ALogP 4.09, HBA 5, HBD 1, PSA 67.35, QED 0.7
Compound (SMILES): O=C(NC1CC1)c1ccc(OCCC2CC2C2CCN(c3ncc(Cl)cn3)CC2)cc1F
InChIKey: CMRYHKUOCWIKMH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in CHO cells co-expressing Galpha15 assessed as increase of intracellular cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 458.97, ALogP 4.48, HBA 5, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): O=C(NC1CC1)c1ccc(OCC2CC2CC2CCN(c3ncc(Cl)cn3)CC2)cc1F
InChIKey: HGXIXRDSWVTXLX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.97, ALogP 4.48, HBA 5, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): COc1ccc2c(c1)CCCN(CCCCN1CCN(c3ccccc3OC)CC1)C2=O
InChIKey: OLFPBASVCZUWSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]Ketanserin from pig 5-HT2 receptor
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 437.58, ALogP 3.69, HBA 5, HBD 0, PSA 45.25, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3cc(F)ccc3C2=O)CC1
InChIKey: ZAZPPOBRQFIKRC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]Ketanserin from pig 5-HT2 receptor
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 411.52, ALogP 3.44, HBA 4, HBD 0, PSA 36.02, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3cc(-c4ccccc4)ccc3C2=O)CC1
InChIKey: UTEITPSYNTYGQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]Ketanserin from pig 5-HT2 receptor
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 469.63, ALogP 4.96, HBA 4, HBD 0, PSA 36.02, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3c(cccc3-c3ccccc3)C2=O)CC1
InChIKey: VRJXNVWZJIUSSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]Ketanserin from pig 5-HT2 receptor
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 469.63, ALogP 4.96, HBA 4, HBD 0, PSA 36.02, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3cc(-c4ccco4)ccc3C2=O)CC1
InChIKey: NEDWSVCVHMJKSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]Ketanserin from pig 5-HT2 receptor
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 459.59, ALogP 4.56, HBA 5, HBD 0, PSA 49.16, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3cc(-c4cccs4)ccc3C2=O)CC1
InChIKey: AMJCGARHMZJBKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]Ketanserin from pig 5-HT2 receptor
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 475.66, ALogP 5.02, HBA 5, HBD 0, PSA 36.02, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCCc3cc(-c4cccs4)ccc3C2=O)CC1
InChIKey: OXVZLPIGSCONSD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]Ketanserin from pig 5-HT2 receptor
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 489.69, ALogP 5.41, HBA 5, HBD 0, PSA 36.02, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3cc(-c4ccncc4)ccc3C2=O)CC1
InChIKey: PFLVUDAFKXUKEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]Ketanserin from pig 5-HT2 receptor
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 470.62, ALogP 4.36, HBA 5, HBD 0, PSA 48.91, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3cc(C#N)ccc3C2=O)CC1
InChIKey: UAORLSRHSCKPEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]Ketanserin from pig 5-HT2 receptor
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 418.54, ALogP 3.17, HBA 5, HBD 0, PSA 59.81, QED 0.65
Compound (SMILES): C#Cc1ccc2c(c1)CCN(CCCCN1CCN(c3ccccc3OC)CC1)C2=O
InChIKey: XKAIELUQYYUCFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]Ketanserin from pig 5-HT2 receptor
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 417.55, ALogP 3.28, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: NXUHVWMBPOFLMA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 518.51, ALogP 3.14, HBA 8, HBD 2, PSA 114.4, QED 0.38
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)cc1
InChIKey: QCRPOQONCVCBFI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP-1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 503.58, ALogP 1.49, HBA 8, HBD 2, PSA 125.48, QED 0.45
Compound (SMILES): COc1ccc(-c2nnn(CCCOc3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)n2)cc1
InChIKey: UIGGXLFLAQCMAY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP-13
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 517.56, ALogP 1.65, HBA 11, HBD 2, PSA 154.76, QED 0.23
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCCCn3nnc(-c4ccc(OC(F)(F)F)cc4)n3)cc2)CCOCC1
InChIKey: BNPWNBBKUMLEJM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 571.53, ALogP 2.54, HBA 11, HBD 2, PSA 154.76, QED 0.21
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OCCCn3nnc(-c4ccc(OC(F)(F)F)cc4)n3)cc2)CC1
InChIKey: MTRATHZFTCSGDT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP-14
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 628.63, ALogP 2.47, HBA 12, HBD 2, PSA 158, QED 0.16
Compound (SMILES): Cc1ccc(-c2nnn(CCCOc3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)n2)nc1
InChIKey: MMCUCOOPEAHRPL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 502.55, ALogP 1.34, HBA 11, HBD 2, PSA 158.42, QED 0.25
Compound (SMILES): Cc1ccc(-c2nnnn2CCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)nc1
InChIKey: LIQFLIXIOKMDTJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP-14
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 502.55, ALogP 1.34, HBA 11, HBD 2, PSA 158.42, QED 0.25
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCCCc3nc(-c4ccc(OC(F)(F)F)cc4)no3)cc2)CCOCC1
InChIKey: VCIBNYPUVKINDS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 571.53, ALogP 3.48, HBA 10, HBD 2, PSA 150.08, QED 0.21
Compound (SMILES): CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OCCCc3nc(-c4ccc(OC(F)(F)F)cc4)no3)cc2)CC1
InChIKey: NVQGQIYFJRAZLX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 598.6, ALogP 3.78, HBA 10, HBD 2, PSA 144.09, QED 0.19
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCCCn3cnc(-c4ccc(OC(F)(F)F)cc4)c3)cc2)CCOCC1
InChIKey: JRPLACGAMSWTCU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP-14
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 569.56, ALogP 3.75, HBA 9, HBD 2, PSA 128.98, QED 0.21
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCCCn3cncc3-c3ccc(OC(F)(F)F)cc3)cc2)CCOCC1
InChIKey: FVPQYGSYGOKFLW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP-14
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 569.56, ALogP 3.75, HBA 9, HBD 2, PSA 128.98, QED 0.21
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCCCc3nnnn3-c3ccc(OC(F)(F)F)cc3)cc2)CCOCC1
InChIKey: UAFRGDNTZQMZFA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 571.53, ALogP 2.4, HBA 11, HBD 2, PSA 154.76, QED 0.21
Compound (SMILES): Cc1cc(N/N=C/c2ccncc2)nc2ccccc12
InChIKey: YHEOEWAPXYGOOW-WOJGMQOQSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 262.32, ALogP 3.38, HBA 4, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)CN(c1cc[n+](Cc3ccc(C[n+]4ccc(N5CCCCC5)cc4)cc3)cc1)CC2.[Br-].[Br-]
InChIKey: XOUCLAXJXODANB-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoK in HT29 cells using [methyl-14C]choline chloride as substrate after 14 hrs by radiography
Measurement: IC50 = 8430 nM (pChEMBL 5.070000171661377)
Descriptors: MW 536.72, ALogP 4.93, HBA 4, HBD 0, PSA 32.7, QED 0.3
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.N=c1ccc2c(-c3ccc(C(=O)NCCNC(=O)COc4ccc(CCCn5ncc6c5nc(N)n5nc(-c7ccco7)nc65)cc4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIKey: PWTOTAUVEIEQAR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to C-terminal 10xHis and 1D4-tagged C-terminal-truncated human A2A adenosine receptor (1 to 316 residues) expressed in Pichia pastoris expression system at 1 nM after 1 hr by fluorescence polarization assay
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 991.98, ALogP 3.65, HBA 19, HBD 8, PSA 376.54, QED 0.03
Compound (SMILES): CCCCc1ccc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)cc1
InChIKey: JPWASJCSEDYSDE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of human Lyp expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.47, ALogP 4.55, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): COc1ccc(N2CCN(C(c3cccs3)C(C)NC(=O)C(=O)NCc3ccco3)CC2)cc1
InChIKey: QAXOVMMDPXUGKF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P43378
Assay: Inhibition of human MEG2 expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.61, ALogP 3.03, HBA 7, HBD 2, PSA 87.05, QED 0.48
Compound (SMILES): CC(NC(=O)C(=O)NCc1cccnc1)C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: OXAZEQNCEUDROZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P43378
Assay: Inhibition of human MEG2 expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.6, ALogP 2.97, HBA 6, HBD 2, PSA 77.57, QED 0.51
Compound (SMILES): Cc1ccccc1-c1cccc(CNc2ccc(CCC(=O)O)cc2)c1
InChIKey: RUPXKSLKGSSZCP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium mobilization by microplate assay in presence of 0.5 % bovine serum albumin
Measurement: EC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 345.44, ALogP 5.29, HBA 2, HBD 2, PSA 49.33, QED 0.61
Compound (SMILES): NS(=O)(=O)N1CCC(Nc2nccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)CC1
InChIKey: OMXIAXJGEYOQEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 482.59, ALogP 0.24, HBA 8, HBD 2, PSA 147.82, QED 0.6
Compound (SMILES): O=S(=O)(c1ccc(-c2ccnc(NC3CCNCC3)n2)cc1)N1CCNCC1
InChIKey: IXMFEZPRVSMTLE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.52, ALogP 0.9, HBA 7, HBD 3, PSA 99.25, QED 0.68
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc([S+](C)[O-])n2C)ccn1
InChIKey: DRMJRHUMYBYDIX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human PDE4C1 expressed in sf9 cells
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 372.43, ALogP 2.98, HBA 5, HBD 1, PSA 82.87, QED 0.71
Compound (SMILES): CCS(=O)(=O)c1ccc2oc(-c3ccc4ccccc4c3)nc2c1
InChIKey: KSGCNXAZROJSNW-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Binding affinity to AhR (unknown origin) assessed as dissociation constant
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 337.4, ALogP 4.44, HBA 4, HBD 0, PSA 60.17, QED 0.55
Compound (SMILES): Cc1ccc(-c2nc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)ncc2-c2ccc3c(c2)OCCO3)c(F)c1
InChIKey: MAZYNSFCRNJVOU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of CCK2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 604.64, ALogP 5.84, HBA 7, HBD 1, PSA 105.09, QED 0.27
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C1CCCc2onc(O)c21)c1sccc1C
InChIKey: CUESOMOCKVRNIW-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of [3H]GABA uptake at GAT2 in mouse astrocytes after 3 mins by scintillation counting analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.6, ALogP 5.95, HBA 6, HBD 1, PSA 49.5, QED 0.54
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2
InChIKey: VYUFUXRLJDFDIC-CLAROIROSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human V2 receptor expressed in CHO cells
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 460.41, ALogP 3.66, HBA 3, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): O=C(N[C@H]1C[C@H]2CC[C@@H](C1)N2)[C@@H](Cc1ccc(Cl)cc1)NC(=O)C1(c2ccc(Cl)cc2)CC1
InChIKey: SKYNZGWJAKYURD-WZYRSQIMSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human V2 receptor expressed in CHO cells
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 486.44, ALogP 4.15, HBA 3, HBD 3, PSA 70.23, QED 0.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: AVAOWCBMADPQBJ-RJLOISGXSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Competitive inhibition of human cIAP2 BIR3 domain after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 1073.4
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2F)cc1
InChIKey: SLFCKQWVMXDHDU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of CCK2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.63, ALogP 6.08, HBA 6, HBD 1, PSA 95.86, QED 0.26
Compound (SMILES): CNc1nc([C@H]2c3ccccc3CN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIKey: LOTUNSOIIWVNBG-JUJUEEDWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 532.63, ALogP 2.4, HBA 9, HBD 4, PSA 132.61, QED 0.27
Compound (SMILES): O=C(NC1CC1)c1ccc(OCCC2CC2C2CCN(c3ncc(Cl)cn3)CC2)cc1F
InChIKey: CMRYHKUOCWIKMH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.97, ALogP 4.48, HBA 5, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3cc(-c4ccccc4)ccc3C2=O)CC1
InChIKey: UTEITPSYNTYGQL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in dhfr-deficient CHO cells assessed as [3H]thymidine incorporation
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 469.63, ALogP 4.96, HBA 4, HBD 0, PSA 36.02, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3cc(-c4ccco4)ccc3C2=O)CC1
InChIKey: NEDWSVCVHMJKSZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in dhfr-deficient CHO cells assessed as [3H]thymidine incorporation
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 459.59, ALogP 4.56, HBA 5, HBD 0, PSA 49.16, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3cc(-c4cccs4)ccc3C2=O)CC1
InChIKey: AMJCGARHMZJBKQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in dhfr-deficient CHO cells assessed as [3H]thymidine incorporation
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 475.66, ALogP 5.02, HBA 5, HBD 0, PSA 36.02, QED 0.43
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: NXUHVWMBPOFLMA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 518.51, ALogP 3.14, HBA 8, HBD 2, PSA 114.4, QED 0.38
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)cc1
InChIKey: QCRPOQONCVCBFI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP-2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 503.58, ALogP 1.49, HBA 8, HBD 2, PSA 125.48, QED 0.45
Compound (SMILES): COc1ccc(-c2nnn(CCCOc3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)n2)cc1
InChIKey: UIGGXLFLAQCMAY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP-14
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 517.56, ALogP 1.65, HBA 11, HBD 2, PSA 154.76, QED 0.23
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCCCn3nnc(-c4ccc(OC(F)(F)F)cc4)n3)cc2)CCOCC1
InChIKey: BNPWNBBKUMLEJM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP-13
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 571.53, ALogP 2.54, HBA 11, HBD 2, PSA 154.76, QED 0.21
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OCCCn3nnc(-c4ccc(OC(F)(F)F)cc4)n3)cc2)CC1
InChIKey: MTRATHZFTCSGDT-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP-1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 628.63, ALogP 2.47, HBA 12, HBD 2, PSA 158, QED 0.16
Compound (SMILES): Cc1ccc(-c2nnn(CCCOc3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)n2)nc1
InChIKey: MMCUCOOPEAHRPL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP-13
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 502.55, ALogP 1.34, HBA 11, HBD 2, PSA 158.42, QED 0.25
Compound (SMILES): Cc1ccc(-c2nnnn2CCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)nc1
InChIKey: LIQFLIXIOKMDTJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP-1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 502.55, ALogP 1.34, HBA 11, HBD 2, PSA 158.42, QED 0.25
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCCCc3nc(-c4ccc(OC(F)(F)F)cc4)no3)cc2)CCOCC1
InChIKey: VCIBNYPUVKINDS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP-13
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 571.53, ALogP 3.48, HBA 10, HBD 2, PSA 150.08, QED 0.21
Compound (SMILES): CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OCCCc3nc(-c4ccc(OC(F)(F)F)cc4)no3)cc2)CC1
InChIKey: NVQGQIYFJRAZLX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP-13
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 598.6, ALogP 3.78, HBA 10, HBD 2, PSA 144.09, QED 0.19
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCCCn3cnc(-c4ccc(OC(F)(F)F)cc4)c3)cc2)CCOCC1
InChIKey: JRPLACGAMSWTCU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP-1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 569.56, ALogP 3.75, HBA 9, HBD 2, PSA 128.98, QED 0.21
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCCCn3cncc3-c3ccc(OC(F)(F)F)cc3)cc2)CCOCC1
InChIKey: FVPQYGSYGOKFLW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP-1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 569.56, ALogP 3.75, HBA 9, HBD 2, PSA 128.98, QED 0.21
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCCCc3nnnn3-c3ccc(OC(F)(F)F)cc3)cc2)CCOCC1
InChIKey: UAFRGDNTZQMZFA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP-13
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 571.53, ALogP 2.4, HBA 11, HBD 2, PSA 154.76, QED 0.21
Compound (SMILES): Cc1cc(N/N=C/c2ccncc2)nc2ccccc12
InChIKey: YHEOEWAPXYGOOW-WOJGMQOQSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 262.32, ALogP 3.38, HBA 4, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): CCCCc1ccc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)cc1
InChIKey: JPWASJCSEDYSDE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12923
Assay: Inhibition of human FAP1 expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.47, ALogP 4.55, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): COc1ccc(N2CCN(C(c3cccs3)C(C)NC(=O)C(=O)NCc3ccco3)CC2)cc1
InChIKey: QAXOVMMDPXUGKF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of human LAR expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.61, ALogP 3.03, HBA 7, HBD 2, PSA 87.05, QED 0.48
Compound (SMILES): CC(NC(=O)C(=O)NCc1cccnc1)C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: OXAZEQNCEUDROZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of human LAR expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.6, ALogP 2.97, HBA 6, HBD 2, PSA 77.57, QED 0.51
Compound (SMILES): Cc1ccccc1-c1cccc(CNc2ccc(CCC(=O)O)cc2)c1
InChIKey: RUPXKSLKGSSZCP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 transfected in 1321N1 cells under serum-free condition after 1 hr by dose response curve/dynamic mass redistribution optical biosensor assay
Measurement: EC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 345.44, ALogP 5.29, HBA 2, HBD 2, PSA 49.33, QED 0.61
Compound (SMILES): NS(=O)(=O)N1CCC(Nc2nccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)CC1
InChIKey: OMXIAXJGEYOQEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 482.59, ALogP 0.24, HBA 8, HBD 2, PSA 147.82, QED 0.6
Compound (SMILES): O=S(=O)(c1ccc(-c2ccnc(NC3CCNCC3)n2)cc1)N1CCNCC1
InChIKey: IXMFEZPRVSMTLE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.52, ALogP 0.9, HBA 7, HBD 3, PSA 99.25, QED 0.68
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc([S+](C)[O-])n2C)ccn1
InChIKey: DRMJRHUMYBYDIX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 expressed in sf9 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 372.43, ALogP 2.98, HBA 5, HBD 1, PSA 82.87, QED 0.71
Compound (SMILES): Cc1ccc(-c2nc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)ncc2-c2ccc3c(c2)OCCO3)c(F)c1
InChIKey: MAZYNSFCRNJVOU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15382
Assay: Inhibition of IKr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 604.64, ALogP 5.84, HBA 7, HBD 1, PSA 105.09, QED 0.27
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2
InChIKey: VYUFUXRLJDFDIC-CLAROIROSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]OT from human OT receptor expressed in CHO cells
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 460.41, ALogP 3.66, HBA 3, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): O=C(N[C@H]1C[C@H]2CC[C@@H](C1)N2)[C@@H](Cc1ccc(Cl)cc1)NC(=O)C1(c2ccc(Cl)cc2)CC1
InChIKey: SKYNZGWJAKYURD-WZYRSQIMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]OT from human OT receptor expressed in CHO cells
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 486.44, ALogP 4.15, HBA 3, HBD 3, PSA 70.23, QED 0.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: AVAOWCBMADPQBJ-RJLOISGXSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Competitive inhibition of human cIAP1BIR2-BIR3 domain after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1073.4
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2F)cc1
InChIKey: SLFCKQWVMXDHDU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15382
Assay: Inhibition of IKr
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 576.63, ALogP 6.08, HBA 6, HBD 1, PSA 95.86, QED 0.26
Compound (SMILES): CNc1nc([C@H]2c3ccccc3CN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIKey: LOTUNSOIIWVNBG-JUJUEEDWSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 532.63, ALogP 2.4, HBA 9, HBD 4, PSA 132.61, QED 0.27
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: NXUHVWMBPOFLMA-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP8 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 518.51, ALogP 3.14, HBA 8, HBD 2, PSA 114.4, QED 0.38
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)cc1
InChIKey: QCRPOQONCVCBFI-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP-3
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 503.58, ALogP 1.49, HBA 8, HBD 2, PSA 125.48, QED 0.45
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCCCn3nnc(-c4ccc(OC(F)(F)F)cc4)n3)cc2)CCOCC1
InChIKey: BNPWNBBKUMLEJM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP-14
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 571.53, ALogP 2.54, HBA 11, HBD 2, PSA 154.76, QED 0.21
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OCCCn3nnc(-c4ccc(OC(F)(F)F)cc4)n3)cc2)CC1
InChIKey: MTRATHZFTCSGDT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP-2
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 628.63, ALogP 2.47, HBA 12, HBD 2, PSA 158, QED 0.16
Compound (SMILES): Cc1ccc(-c2nnn(CCCOc3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)n2)nc1
InChIKey: MMCUCOOPEAHRPL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP-14
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 502.55, ALogP 1.34, HBA 11, HBD 2, PSA 158.42, QED 0.25
Compound (SMILES): Cc1ccc(-c2nnnn2CCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)nc1
InChIKey: LIQFLIXIOKMDTJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP-2
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 502.55, ALogP 1.34, HBA 11, HBD 2, PSA 158.42, QED 0.25
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCCCc3nc(-c4ccc(OC(F)(F)F)cc4)no3)cc2)CCOCC1
InChIKey: VCIBNYPUVKINDS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP-14
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 571.53, ALogP 3.48, HBA 10, HBD 2, PSA 150.08, QED 0.21
Compound (SMILES): CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OCCCc3nc(-c4ccc(OC(F)(F)F)cc4)no3)cc2)CC1
InChIKey: NVQGQIYFJRAZLX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP-14
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 598.6, ALogP 3.78, HBA 10, HBD 2, PSA 144.09, QED 0.19
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCCCn3cnc(-c4ccc(OC(F)(F)F)cc4)c3)cc2)CCOCC1
InChIKey: JRPLACGAMSWTCU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP-2
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 569.56, ALogP 3.75, HBA 9, HBD 2, PSA 128.98, QED 0.21