lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCOc1cccc(C2Oc3cccc(OC)c3-c3ccc4c(c32)C(C)=CC(C)(C)N4)c1
InChIKey: AKWLHIKHZRXJAM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional activation in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 443.54, ALogP 6.43, HBA 5, HBD 1, PSA 48.95, QED 0.46
Compound (SMILES): CC(CN(C)C)OC(=O)c1cccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)c1
InChIKey: OXSZPKWHXPJDKU-NBVRZTHBSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against Carbonic anhydrase IV isolated from bovine lung
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 463.56, ALogP -0.47, HBA 10, HBD 1, PSA 154.02, QED 0.54
Compound (SMILES): CN(C)CCOC(=O)c1cccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)c1
InChIKey: ZHYYNYNDPMTVTM-GHRIWEEISA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against Carbonic anhydrase IV isolated from bovine lung
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 449.54, ALogP -0.86, HBA 10, HBD 1, PSA 154.02, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO
InChIKey: RUWQYEKJNXOXMW-VXKWHMMOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Binding affinity of compound was evaluated against cathepsin S.
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 440.54, ALogP 3.01, HBA 5, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): Cc1ccc2nc(O)oc2n1
InChIKey: AJIPIXAYNVCKAL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 150.14, ALogP 1.24, HBA 4, HBD 1, PSA 59.15, QED 0.61
Compound (SMILES): Cc1ccc2nc(O)oc2c1
InChIKey: SAQACWOVZKNHSB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 149.15, ALogP 1.84, HBA 3, HBD 1, PSA 46.26, QED 0.62
Compound (SMILES): Cc1cccc2oc(O)nc12
InChIKey: ZTOHIACMTGKKDU-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 149.15, ALogP 1.84, HBA 3, HBD 1, PSA 46.26, QED 0.62
Compound (SMILES): CN(Cc1ccccc1)Cn1c(=O)oc2ccc(Cl)cc21
InChIKey: MXLGRRCXEGWFFP-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 302.76, ALogP 3.34, HBA 4, HBD 0, PSA 38.38, QED 0.74
Compound (SMILES): N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: XOKJUSAYZUAMGJ-WOUKDFQISA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L (unknown origin) using chicken nucleosome as substrate in presence of [3H]SAM incubated for 1 hr by TopCount method
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 291.27, ALogP -1.5, HBA 9, HBD 4, PSA 150.44, QED 0.52
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)NCc2ccncc2)[C@H]1Cc1ccccc1
InChIKey: ZGESLRBWQWRGEC-BBRMVZONSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was tested for its activity against bovine pancreatic Alpha-chymotrypsin (BPC)
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 309.37, ALogP 2.38, HBA 3, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): Nc1nc(N)c2nc(CN3CCN(Cc4ccc(-c5ccccc5)cc4)CC3)nnc2n1
InChIKey: DZEQIAGNCDPNJU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of Protein-tyrosine phosphatase 1B in 300 nM DTT
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 427.52, ALogP 1.96, HBA 9, HBD 2, PSA 122.97, QED 0.49
Compound (SMILES): Oc1nc2cc(F)ccc2o1
InChIKey: KXMRAGBOYTUYGL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 153.11, ALogP 1.67, HBA 3, HBD 1, PSA 46.26, QED 0.63
Compound (SMILES): CC1(C)C(=O)N(C(=O)NCc2ccncc2)[C@H]1Cc1ccccc1
InChIKey: ZMRMZKSFYNLVTM-INIZCTEOSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was tested for its activity against bovine pancreatic Alpha-chymotrypsin (BPC)
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 323.4, ALogP 2.77, HBA 3, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(C)nc3c4ccccc4nc-3c2O)CC1
InChIKey: PTZPHMWEBRURCP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity at human Alpha-1B adrenergic receptor.
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 417.51, ALogP 3.38, HBA 7, HBD 1, PSA 66.65, QED 0.54
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCOCC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: QSRYPQMSBYPAQC-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 496.59, ALogP 3.85, HBA 7, HBD 1, PSA 106.03, QED 0.21
Compound (SMILES): COc1ccc(/C=C/C(=O)O)cc1
InChIKey: AFDXODALSZRGIH-QPJJXVBHSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 20986 nM (pChEMBL 4.679999828338623)
Descriptors: MW 178.19, ALogP 1.79, HBA 2, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): C[C@H](NC(=O)/C=C/c1ccccc1)c1cccc(N2CCOCC2)c1
InChIKey: QMIMHUDEVKGOTQ-DVQDXYAYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Effect on resting membrane potential in SH-SY5Y human neuroblastoma cells expressing native KCNQ channels
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 336.44, ALogP 3.41, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): Cc1cccnc1NC(P(C)(=O)O)P(=O)(O)O
InChIKey: VSTKZMZIQPQQSU-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins
Measurement: IC50 = 61.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 280.16, ALogP 1.16, HBA 4, HBD 4, PSA 119.75, QED 0.61
Compound (SMILES): CC[C@@H]1C(=O)N(C(=O)NCc2ccncc2)[C@H]1Cc1ccccc1
InChIKey: CMVUTFNKCAIDRF-IRXDYDNUSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was tested for its activity against bovine pancreatic Alpha-chymotrypsin (BPC)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 323.4, ALogP 2.77, HBA 3, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): C[C@H]1C(=O)N(C(=O)NCc2ccncc2)[C@H]1Cc1ccccc1
InChIKey: ZGESLRBWQWRGEC-CJNGLKHVSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was tested for its activity against bovine pancreatic Alpha-chymotrypsin (BPC)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.37, ALogP 2.38, HBA 3, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): CCN(CC)Cc1nnc2nc(N)nc(N)c2n1
InChIKey: YQHZTGWSLGCDMD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of Protein-tyrosine phosphatase 1B in 300 nM DTT
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 248.29, ALogP -0.18, HBA 8, HBD 2, PSA 119.73, QED 0.76
Compound (SMILES): CN(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)S(=O)(=O)c1cccc2ccccc12
InChIKey: FCGVXISUYVDDPU-RPWUZVMVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Strom-1 MMP-3
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 515.68, ALogP 3.79, HBA 5, HBD 2, PSA 107.02, QED 0.39
Compound (SMILES): Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: WHSIXKUPQCKWBY-IOSLPCCCSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) by ELISA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 392.15, ALogP -0.77, HBA 8, HBD 4, PSA 126.65, QED 0.49
Compound (SMILES): COc1cc2c(-c3cc(OCC4CC4)cc(OCC4CC4)c3)nc(-c3cccs3)nc2cc1OCCO
InChIKey: PUAYSZSGTRYVOR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Evaluated for its ability to inhibit PDE4D.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 518.64, ALogP 5.98, HBA 8, HBD 1, PSA 82.93, QED 0.25
Compound (SMILES): COc1cc2nc(C)nc(-c3cc(OCC4CC4)cc(OCC4CC4)c3)c2cc1OC
InChIKey: NEBKNEPHIHFRHN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Evaluated for its ability to inhibit PDE4D.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 420.51, ALogP 5.2, HBA 6, HBD 0, PSA 62.7, QED 0.47
Compound (SMILES): CSCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIKey: RJWLAIMXRBDUMH-ULQDDVLXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 Main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQ/SGFRKME(Edans) as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 401.57, ALogP 1.5, HBA 5, HBD 3, PSA 104.37, QED 0.41
Compound (SMILES): CN(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)S(C)(=O)=O
InChIKey: MVRHXCGLUWVMKH-CVEARBPZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Strom-1 MMP-3
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.55, ALogP 1.21, HBA 5, HBD 2, PSA 107.02, QED 0.47
Compound (SMILES): CCCc1c(OCCCOc2ccc(-c3cscn3)c(OC)c2CC2CC2)ccc2c1OC(C(=O)O)CC2
InChIKey: NFHKAMAWIQHXAT-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity for Leukotriene B4 (LTB4) receptor
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 537.68, ALogP 6.35, HBA 7, HBD 1, PSA 87.11, QED 0.25
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCN(OC(=O)C(C)(C)C)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: FUYGKZYSHSZHFI-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 595.72, ALogP 4.64, HBA 9, HBD 1, PSA 126.34, QED 0.15
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC2CCCC2)C(=O)N2CCOCC2)cc1
InChIKey: GWEITLSXCOXESW-RTWAWAEBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Strom-1 MMP-3
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 497.61, ALogP 1.49, HBA 7, HBD 2, PSA 125.48, QED 0.37
Compound (SMILES): CN(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCOCC1)S(C)(=O)=O
InChIKey: OEPLGUBYTRYCJX-CABCVRRESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Strom-1 MMP-3
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 405.52, ALogP 0.05, HBA 6, HBD 2, PSA 116.25, QED 0.44
Compound (SMILES): O=c1oc2ccc(Cl)cc2n1CN1CCOCC1
InChIKey: HUXKPGMUERDTKR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 268.7, ALogP 1.54, HBA 5, HBD 0, PSA 47.61, QED 0.83
Compound (SMILES): Cn1cc(C2=C(c3c4n(c5ccccc35)CCC(CN)C4)C(=O)NC2=O)c2ccccc21
InChIKey: QQKKPWJFHBFCTH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human p60 c-src
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.5, ALogP 3.22, HBA 5, HBD 2, PSA 82.05, QED 0.5
Compound (SMILES): CN(C)S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1
InChIKey: YLYMDJMYRSEUOA-SJORKVTESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Strom-1 MMP-3
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 432.59, ALogP 1.06, HBA 5, HBD 2, PSA 110.26, QED 0.42
Compound (SMILES): CN(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OKYUILRERWOFCH-RTWAWAEBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Strom-1 MMP-3
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 500.06, ALogP 3.29, HBA 5, HBD 2, PSA 107.02, QED 0.4
Compound (SMILES): CC(C)S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1
InChIKey: ZBTKKYFIZQHNDQ-MSOLQXFVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Strom-1 MMP-3
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 431.6, ALogP 1.99, HBA 5, HBD 2, PSA 107.02, QED 0.43
Compound (SMILES): CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N[C@H](C)C(=O)O
InChIKey: JTOZWTDCDPQQIV-INTSVSHNSA-N
Target: Protein phosphatase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: O75688
Assay: Inhibitory concentration against protein phosphatase 1 (PP1) using pNPP assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.57, ALogP 3.11, HBA 4, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): COc1cc2c(cc1O)CCN1Cc3c(ccc(O)c3OC)C[C@@H]21
InChIKey: OPLHOPJAFJJLPX-HNNXBMFYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity at human Alpha-1D adrenergic receptor.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 327.38, ALogP 2.77, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): CSCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: RXCRNUBYZRKEGC-IRXDYDNUSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 380.51, ALogP 2.76, HBA 5, HBD 2, PSA 84.5, QED 0.58
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2cc(C)cc(C(C)C)c2)C(=O)N1
InChIKey: YINOLIYDTHQXKP-PKTNWEFCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against Matrix metalloprotease-2
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 537.7, ALogP 4.22, HBA 5, HBD 4, PSA 116.76, QED 0.31
Compound (SMILES): O=c1oc2ccc(Cl)cc2n1CN1CCSCC1
InChIKey: MYQSQPBZCUAUEY-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 284.77, ALogP 2.25, HBA 5, HBD 0, PSA 38.38, QED 0.85
Compound (SMILES): O=c1oc2ccc(Cl)cc2n1CN1CCCCC1
InChIKey: VGVOSAQBSIETLT-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 266.73, ALogP 2.69, HBA 4, HBD 0, PSA 38.38, QED 0.84
Compound (SMILES): CN1CCN(Cn2c(=O)oc3ccc(Cl)cc32)CC1
InChIKey: SPYZISFDTZGWPQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 281.74, ALogP 1.45, HBA 5, HBD 0, PSA 41.62, QED 0.84
Compound (SMILES): Sc1nc2cc(Cl)ccc2o1
InChIKey: BOBIZYYFYLLRAH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 185.63, ALogP 2.77, HBA 3, HBD 1, PSA 26.03, QED 0.64
Compound (SMILES): Cc1ccc2oc(O)nc2c1
InChIKey: GBLBFWAKNXWFFS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 149.15, ALogP 1.84, HBA 3, HBD 1, PSA 46.26, QED 0.62
Compound (SMILES): N#Cc1ccc2oc(O)nc2c1
InChIKey: HGIWVOWYATXMHJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 160.13, ALogP 1.41, HBA 4, HBD 1, PSA 70.05, QED 0.63
Compound (SMILES): O=C(O)CNCP(=O)(O)O
InChIKey: XDDAORKBJWWYJS-UHFFFAOYSA-N
Target: Glutamine synthetase (SINGLE PROTEIN), Nicotiana tabacum
UniProt: Q42950
Assay: Inhibition of glutamine synthetase in Nicotiana tabacum (tobacco) cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 169.07, ALogP -1.2, HBA 3, HBD 4, PSA 106.86, QED 0.39
Compound (SMILES): O=C(NO)C1CN(C(=O)c2cccs2)c2ccccc2CN1S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: YQCWPKHRHVYSBQ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Concentration required in vitro to inhibit TNF-alpha converting enzyme (TACE)
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 584.08, ALogP 4.92, HBA 7, HBD 2, PSA 116.25, QED 0.25
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: OVZWUDZIAAHNFG-HXUWFJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory constant against human Opioid receptor kappa using [3H]diprenorphine as radio ligand
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 322.45, ALogP 3.52, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: PRQWPDFKJBVNKQ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Concentration required in vitro to inhibit TNF-alpha converting enzyme (TACE)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 457.51, ALogP 1.52, HBA 6, HBD 2, PSA 116.25, QED 0.4
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3ccccc3)CC2C(=O)NO)cc1
InChIKey: ASLUWSDEBRNVJV-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Concentration required in vitro to inhibit TNF-alpha converting enzyme (TACE)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 519.58, ALogP 2.81, HBA 6, HBD 2, PSA 116.25, QED 0.29
Compound (SMILES): CC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: XVUXPVPCALOADS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: In vitro binding affinity at human Adenosine A3 receptor from HEK293 cells by [125I]AB-MECA displacement.
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 327.73, ALogP 3.15, HBA 6, HBD 1, PSA 85.32, QED 0.61
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OCCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: XRJVZMRDYPBOSS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 461.95, ALogP 5.63, HBA 5, HBD 0, PSA 57.53, QED 0.33
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)C3CC3)CC2C(=O)NO)cc1
InChIKey: BLQAAMGUGMNRQN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Concentration required in vitro to inhibit TNF-alpha converting enzyme (TACE)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 483.55, ALogP 1.91, HBA 6, HBD 2, PSA 116.25, QED 0.37
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(S(C)(=O)=O)CC2C(=O)NO)cc1
InChIKey: DWAPKTBJQHYHER-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Concentration required in vitro to inhibit TNF-alpha converting enzyme (TACE)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 493.56, ALogP 0.93, HBA 7, HBD 2, PSA 133.32, QED 0.35
Compound (SMILES): O=C(O)CCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: JTVWWLKUEHXOQG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of 50 uM 5`-(N-ethylcarboxamido)adenosine induced cAMP production in CHO cell line expressing human Adenosine A2B receptor at 50 uM
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 399.79, ALogP 3.38, HBA 7, HBD 2, PSA 122.62, QED 0.51
Compound (SMILES): COCC(=O)N1CC(C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)Cc2ccccc21
InChIKey: UGMUJIKGJCCUOY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Concentration required in vitro to inhibit TNF-alpha converting enzyme (TACE)
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 512.54, ALogP 1.93, HBA 8, HBD 2, PSA 138.37, QED 0.36
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C(=C/C(C)C)CC(=O)NO
InChIKey: IHERVMJHCHNTKO-YJJOXIQCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 386.45, ALogP 1.42, HBA 4, HBD 5, PSA 123.32, QED 0.27
Compound (SMILES): CCC[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: VIIKXOMKTCBGQP-XAXZAPFOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonistic activity against metabotropic glutamate receptor 5 (mGluR5) was evaluated
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.45, ALogP 3.84, HBA 4, HBD 3, PSA 109.85, QED 0.66
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(CCCCOC)N1
InChIKey: CPNQDPLKZHXMSB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity against human Alpha-2a adrenergic receptor
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 679.86, ALogP 6.09, HBA 7, HBD 3, PSA 139.83, QED 0.09
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COC)N1
InChIKey: YLUGVAMRGOIDDQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity against human Alpha-2a adrenergic receptor
Measurement: Ki = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 637.78, ALogP 4.92, HBA 7, HBD 3, PSA 139.83, QED 0.14
Compound (SMILES): N/C(=N\O)c1cccc(CS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: JEBLYWBMDYPQRL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against Plasmodium falciparum dihydrofolate reductase
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 324.79, ALogP 2.41, HBA 4, HBD 2, PSA 92.75, QED 0.39
Compound (SMILES): NC(CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1[C@H](CCc2ccccc2)[C@@H]1C(=O)O
InChIKey: BCMKQOREHHIJIN-KOUVAXTNSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonistic activity against metabotropic glutamate receptor 5 (mGluR5) was evaluated
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.53, ALogP 4.68, HBA 4, HBD 3, PSA 109.85, QED 0.45
Compound (SMILES): CCCCCCCCC[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: JHMUTZFKEQDSCJ-FBQMFOLFSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonistic activity against metabotropic glutamate receptor 5 (mGluR5) was evaluated
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 479.62, ALogP 6.18, HBA 4, HBD 3, PSA 109.85, QED 0.3
Compound (SMILES): CN(c1ccc(/C=C/C(=O)NO)cc1)S(=O)(=O)c1ccccc1
InChIKey: IAMCGWXEUBEXCF-FMIVXFBMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Concentration of compound required for acetylation of histone-4 in human T24 cancer cells
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 332.38, ALogP 2.03, HBA 4, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): CCCCCC[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: HOARSDISRSQYDP-LLQWRFHZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonistic activity against metabotropic glutamate receptor 5 (mGluR5) was evaluated
Measurement: IC50 = 56100 nM (pChEMBL 4.25)
Descriptors: MW 437.54, ALogP 5.01, HBA 4, HBD 3, PSA 109.85, QED 0.45
Compound (SMILES): CCCCC[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: RVDRTVSKBHTUTQ-POHHUGBHSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Antagonistic activity against metabotropic glutamate receptor 4 (mGluR4) was evaluated
Measurement: IC50 = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 423.51, ALogP 4.62, HBA 4, HBD 3, PSA 109.85, QED 0.51
Compound (SMILES): CC(C)C[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: RQZMFVKQWUAIHP-CHYAVIAWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonistic activity against metabotropic glutamate receptor 5 (mGluR5) was evaluated
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.48, ALogP 4.09, HBA 4, HBD 3, PSA 109.85, QED 0.64
Compound (SMILES): CCCN(CCC)[C@H]1CCn2cc(C)cc2C1
InChIKey: SPZKFYULWLAAQF-AWEZNQCLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro ability to displace [3H]spiperone from human cloned Dopamine receptor D3 stably expressed in CHO cells.
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 234.39, ALogP 3.23, HBA 2, HBD 0, PSA 8.17, QED 0.76
Compound (SMILES): O=C(NO)C1CN(C(=O)c2ccccc2)c2ccccc2CN1S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: PAAGUAHWPSXIJP-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Concentration required in vitro to inhibit TNF-alpha converting enzyme (TACE)
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 578.05, ALogP 4.86, HBA 6, HBD 2, PSA 116.25, QED 0.25
Compound (SMILES): CC[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: NBAKIHCDPVZWRB-LFNZXSRPSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonistic activity against metabotropic glutamate receptor 5 (mGluR5) was evaluated
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.43, ALogP 3.45, HBA 4, HBD 3, PSA 109.85, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: OGJOCFPURGELIS-NYYWCZLTSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of Histone Deacetylase Enzymatic Assay: For deacetylase assays, 20,000 cpm of the [3H]-metabolically labeled acetylated histone substrate (M. Yoshida et al., J. Biol. Chem. 265(28): 17174-17179 (1990)) is incubated with 30 ug of H446 nuclear extract or an equivalent amount of the cloned recombinant hHDAC-1 for 10 minutes at 37 C. The reaction is stopped by adding acetic acid (0.04 M, final concentration) and HCl (250 mM, final concentration). The mixture is extracted with ethyl acetate and the released [3H]-acetic acid was quantified by scintillation counting. For inhibition studies, the enzyme is preincubated with compounds at 4 C. for 30 minutes prior to initiation of the enzymatic assay. IC50 values for HDAC enzyme inhibitors are determined by performing dose response curves with individual compounds and determining the concentration of inhibitor producing fifty percent of the maximal inhibition. Alternatively, the following protocol is used to assay the compounds of the invention.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 348.38, ALogP 2.01, HBA 5, HBD 3, PSA 104.73, QED 0.42
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1ccccc1
InChIKey: JLGPMOJYECOCEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase-12 assessed as reduction in CO2 hydration preincubated for 10 mins measured for 5 to 10 secs by stopped flow assay
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 273.31, ALogP 2.03, HBA 3, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3C)C[C@H](c3ccccc3)N(CC(=O)NC(C)(C)C)C2=O)c1
InChIKey: PIHWDFKUEPTNFH-RFYMFKDESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity against cholecystokinin-A (CCK-A) receptor in pancreas of guinea pig.
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 540.71, ALogP 5.86, HBA 3, HBD 3, PSA 90.54, QED 0.37
Compound (SMILES): CCCN(CCC)[C@H]1CCn2ccc(C)c2C1
InChIKey: HCZAXFOGTCSPTF-AWEZNQCLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro ability to displace [3H]spiperone from human cloned Dopamine receptor D3 stably expressed in CHO cells.
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 234.39, ALogP 3.23, HBA 2, HBD 0, PSA 8.17, QED 0.76
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
InChIKey: PDTYLGXVBIWRIM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK 2 beta-2 kinase
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 353.4, ALogP 3.08, HBA 6, HBD 1, PSA 64.86, QED 0.78
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2ccc(C=O)c2C1
InChIKey: VELJFQQYEQHBOB-CQSZACIVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro ability to displace [3H]spiperone from human cloned Dopamine receptor D3 stably expressed in CHO cells.
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 248.37, ALogP 2.74, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): CCCN(CCC)[C@H]1CCn2c(C=O)ccc2C1
InChIKey: RIOOLQVLOZQLQJ-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: In vitro ability to displace [3H]-spiperone from bovine cloned Dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 248.37, ALogP 2.74, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): O=C(NC1CC1)c1ccccc1NCC1=NCCN1
InChIKey: RGGYMFBJVPVXKH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Concentration required for 50% inhibition of binding against Alpha-1A adrenergic receptor in human
Measurement: IC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 258.32, ALogP 0.99, HBA 4, HBD 3, PSA 65.52, QED 0.74
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2[C@H]2CC[C@H](O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-WKILWMFISA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Inhibition of ERK2 kinase
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2c(C=O)ccc2C1
InChIKey: RIOOLQVLOZQLQJ-CYBMUJFWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro ability to displace [3H]spiperone from human cloned Dopamine receptor D3 stably expressed in CHO cells.
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 248.37, ALogP 2.74, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2ccc(CO)c2C1
InChIKey: XBHUNPOHYIWVNE-CQSZACIVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro ability to displace [3H]spiperone from human cloned Dopamine receptor D3 stably expressed in CHO cells.
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 250.39, ALogP 2.42, HBA 3, HBD 1, PSA 28.4, QED 0.84
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(O)C1C5
InChIKey: MUWNONLJXQJWBU-SXNYVGIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 487, ALogP 4.97, HBA 5, HBD 2, PSA 65.82, QED 0.51
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2cc(CO)cc2C1
InChIKey: ZLEOJNLZAQGTPM-CQSZACIVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro ability to displace [3H]spiperone from human cloned Dopamine receptor D3 stably expressed in CHO cells.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 250.39, ALogP 2.42, HBA 3, HBD 1, PSA 28.4, QED 0.84
Compound (SMILES): CCCN(CCC)[C@H]1CCn2cc(CO)cc2C1
InChIKey: ZLEOJNLZAQGTPM-AWEZNQCLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro ability to displace [3H]spiperone from human cloned Dopamine receptor D3 stably expressed in CHO cells.
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 250.39, ALogP 2.42, HBA 3, HBD 1, PSA 28.4, QED 0.84
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2ccc(C)c2C1
InChIKey: HCZAXFOGTCSPTF-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: In vitro ability to displace [3H]-spiperone from bovine cloned Dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 234.39, ALogP 3.23, HBA 2, HBD 0, PSA 8.17, QED 0.76
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(O)c4O[C@H]2c2n[nH]cc2C[C@@]3(O)C1C5
InChIKey: XYNMWXGXZKKUFD-GRDMHCDQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 365.43, ALogP 1.98, HBA 5, HBD 3, PSA 81.61, QED 0.71
Compound (SMILES): COc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21
InChIKey: XQDCKJKKMFWXGB-UHFFFAOYSA-N
Target: Telomere resolvase ResT (SINGLE PROTEIN), Borrelia burgdorferi (strain ATCC 35210 / B31 / CIP 102532 / DSM4680)
UniProt: O50979
Assay: Inhibition of Borrelia burgdorferi telomere resolvase by gel-based telomere resolution assay
Measurement: IC50 = 8670 nM (pChEMBL 5.059999942779541)
Descriptors: MW 314.25, ALogP 2.82, HBA 7, HBD 3, PSA 113.27, QED 0.37
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C(F)(F)F
InChIKey: MAHYXYTYTLCTQD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.43, ALogP 6.6, HBA 1, HBD 0, PSA 17.07, QED 0.33
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cccc(C(F)(F)F)c1)O2)C(C)=CC(C)(C)N3
InChIKey: AZKXBAPRQCXHRZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for androgen receptor
Measurement: Ki = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 451.49, ALogP 7.47, HBA 3, HBD 1, PSA 30.49, QED 0.44
Compound (SMILES): O=C(/C=C/C#Cc1cccc(NS(=O)(=O)c2ccccc2)c1)NO
InChIKey: QRPSQQUYPMFERG-LFYBBSHMSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 342.38, ALogP 1.9, HBA 4, HBD 3, PSA 95.5, QED 0.34
Compound (SMILES): O=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)NO
InChIKey: JTDYUFSDZATMKU-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 326.35, ALogP 2.5, HBA 4, HBD 2, PSA 86.71, QED 0.37
Compound (SMILES): CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccccc2C1=S
InChIKey: NLSLEAPXLGIRCU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human recombinant LXRbeta expressed in HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 323.46, ALogP 5.27, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): COCC(=O)N1CC(C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)Cc2ccccc21
InChIKey: UTFGYUICVDXOSK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Concentration required in vitro to inhibit TNF-alpha converting enzyme (TACE)
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 546, ALogP 3.19, HBA 7, HBD 2, PSA 125.48, QED 0.34
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccc(Br)cc1
InChIKey: VYGRRQURXQHVSD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 388.26, ALogP 4.4, HBA 3, HBD 1, PSA 51.46, QED 0.71
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2c(C)ccc2C1
InChIKey: OAWCCPORHBJQQY-CQSZACIVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro ability to displace [3H]spiperone from human cloned Dopamine receptor D3 stably expressed in CHO cells.
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 234.39, ALogP 3.23, HBA 2, HBD 0, PSA 8.17, QED 0.76
Compound (SMILES): CCCN(CCC)[C@H]1CCn2c(CO)ccc2C1
InChIKey: FFZALGRQJRVCKO-ZDUSSCGKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro ability to displace [3H]spiperone from human cloned Dopamine receptor D3 stably expressed in CHO cells.
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 250.39, ALogP 2.42, HBA 3, HBD 1, PSA 28.4, QED 0.84
Compound (SMILES): CCCN(CCC)[C@H]1CCn2ccc(C=O)c2C1
InChIKey: VELJFQQYEQHBOB-AWEZNQCLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro ability to displace [3H]spiperone from human cloned Dopamine receptor D3 stably expressed in CHO cells.
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 248.37, ALogP 2.74, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2cc(C)cc2C1
InChIKey: SPZKFYULWLAAQF-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: In vitro ability to displace [3H]-spiperone from bovine cloned Dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 234.39, ALogP 3.23, HBA 2, HBD 0, PSA 8.17, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(S(C)(=O)=O)CC2C(=O)NO)cc1
InChIKey: ZMVFZGHWXXXQJL-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Concentration required in vitro to inhibit TNF-alpha converting enzyme (TACE)
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 455.51, ALogP 0.54, HBA 7, HBD 2, PSA 133.32, QED 0.5
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2c(CO)ccc2C1
InChIKey: FFZALGRQJRVCKO-CYBMUJFWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro ability to displace [3H]spiperone from human cloned Dopamine receptor D3 stably expressed in CHO cells.
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 250.39, ALogP 2.42, HBA 3, HBD 1, PSA 28.4, QED 0.84
Compound (SMILES): CCCN(CCC)[C@H]1CCn2ccc(CO)c2C1
InChIKey: XBHUNPOHYIWVNE-AWEZNQCLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro ability to displace [3H]spiperone from human cloned Dopamine receptor D3 stably expressed in CHO cells.
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 250.39, ALogP 2.42, HBA 3, HBD 1, PSA 28.4, QED 0.84
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2cccc2C1
InChIKey: BCXCDTKLXHURCX-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: In vitro ability to displace [3H]-spiperone from bovine cloned Dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 220.36, ALogP 2.92, HBA 2, HBD 0, PSA 8.17, QED 0.74
Compound (SMILES): CCCN(CCC)[C@H]1CCn2c(C)ccc2C1
InChIKey: OAWCCPORHBJQQY-AWEZNQCLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro ability to displace [3H]spiperone from human cloned Dopamine receptor D3 stably expressed in CHO cells.
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 234.39, ALogP 3.23, HBA 2, HBD 0, PSA 8.17, QED 0.76
Compound (SMILES): O=C(c1cc(-c2ccccc2)on1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: HCFXIXXWTKYGAV-GOTSBHOMSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity determined against prolyl oligopeptidase (Tc80) in Trypanosoma cruzi
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 473.53, ALogP 4.32, HBA 6, HBD 0, PSA 92.95, QED 0.5
Compound (SMILES): O=c1c2cccnc2sn1-c1ccc(Cl)cc1
InChIKey: LOVRHTDKMNEUSB-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human p300 using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 262.72, ALogP 3.1, HBA 4, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): O=c1c2cccnc2sn1-c1ccccc1
InChIKey: LUMATLSEPMKELP-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of histone acetylase activity of human recombinant PCAF expressed in Escherichia coli using biotinylated oligopeptide sequences from histone H3 (1-21) substrate by In-vitro time-resolved fluorescence immunosorbent acetyltransferase assay
Measurement: IC50 = 7850 nM (pChEMBL 5.110000133514404)
Descriptors: MW 228.28, ALogP 2.45, HBA 4, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cc(Cl)cc(Cl)c1)O2)C(C)=CC(C)(C)N3
InChIKey: UTLVNNNRCCRBDZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for androgen receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 452.38, ALogP 7.76, HBA 3, HBD 1, PSA 30.49, QED 0.43
Compound (SMILES): COc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: ADVCMQZATPXDMZ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 257.31, ALogP 3.06, HBA 4, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc(Cl)cc1
InChIKey: XZZLYYYXSWYYKL-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 261.73, ALogP 3.71, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): COc1cccc(CN2CCN(C3CCC(O)(c4ccc5c(c4)OCO5)CC3)CC2)c1
InChIKey: OSVMSQACZRYAPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Inhibitory concentration required against 5-hydroxytryptamine 1D receptor in bovine caudate using [3H]5-HT
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 424.54, ALogP 3.37, HBA 6, HBD 1, PSA 54.4, QED 0.79
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cc(F)cc(F)c1)O2)C(C)=CC(C)(C)N3
InChIKey: WDWACRBIIZCRGV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Glucocorticoid-induced aromatase activity in human skin fibroblasts
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 419.47, ALogP 6.73, HBA 3, HBD 1, PSA 30.49, QED 0.5
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCc1ccccc1)CC(=O)O
InChIKey: NCCODGOBVZOLFU-KUUIDPPJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Tested for binding affinity towards cholecystokinin type A receptor in rat pancreas by displacement of [3H]pCCK-8 radioligand
Measurement: Ki = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 557.69, ALogP 5.18, HBA 4, HBD 3, PSA 111.73, QED 0.32
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cc(Oc6ccccc6)ccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: OOLKCFWNZIVZNS-OPHJQFGOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from morphine-sensitive Opioid receptor delta 1 (presence of 300 nM DELT-II) of rat brain membranes
Measurement: Ki = 89.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 506.6, ALogP 5.36, HBA 5, HBD 3, PSA 77.95, QED 0.35
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cccc(-c6ccccc6)c5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: BODOIOJWEKAOMM-OBSSAXLPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from morphine-sensitive Opioid receptor delta 1 (presence of 300 nM DELT-II) of rat brain membranes
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 490.6, ALogP 5.24, HBA 4, HBD 3, PSA 68.72, QED 0.37
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cccc(OCSC)c1)O2)C(C)=CC(C)(C)N3
InChIKey: PZGBWVRLVNGXMZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity for progesterone receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 459.61, ALogP 7.15, HBA 5, HBD 1, PSA 39.72, QED 0.41
Compound (SMILES): CC(C)N(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)S(C)(=O)=O
InChIKey: VWOQXPBXOWHZCH-MSOLQXFVSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of HNC MMP-8
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 431.6, ALogP 1.99, HBA 5, HBD 2, PSA 107.02, QED 0.43