lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)c1
InChIKey: ZAARMHXLYCHRAK-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 357.41, ALogP 4.55, HBA 2, HBD 3, PSA 70.23, QED 0.64
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(C(=O)O)c3cc(OC)ccc32)cc1
InChIKey: FFDFWESIOXOETM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Binding affinity for mouse Prostanoid DP receptor
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 381.43, ALogP 4.52, HBA 5, HBD 1, PSA 77.76, QED 0.61
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(CCC(=O)O)c3cc(OC)ccc32)cc1
InChIKey: UXCQDNMQHAPVFF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Binding affinity for mouse Prostanoid EP2 receptor
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 409.48, ALogP 4.84, HBA 5, HBD 1, PSA 77.76, QED 0.51
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2C)c1
InChIKey: BOBGABAXWFYHQX-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 371.44, ALogP 4.86, HBA 2, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): CCCCOc1ccccc1C(=O)n1c(C)c(CC(=O)O)c2cc(OC)ccc21
InChIKey: YRYWUFDCDFYVLK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Binding affinity for mouse Prostanoid DP receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 4.45, HBA 5, HBD 1, PSA 77.76, QED 0.57
Compound (SMILES): CCCCOc1ccc(C(=O)n2cc(C(=O)O)c3cc(OC)ccc32)cc1
InChIKey: QUCIHCZTHDGJSY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Binding affinity for mouse Prostanoid DP receptor
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 367.4, ALogP 4.22, HBA 5, HBD 1, PSA 77.76, QED 0.63
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(CCC)c(C(=O)O)c3cc(OC)ccc32)cc1
InChIKey: MREIXXPWQSBOAX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Binding affinity for mouse Prostanoid DP receptor
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 409.48, ALogP 5.17, HBA 5, HBD 1, PSA 77.76, QED 0.49
Compound (SMILES): CCCCOc1cccc(C(=O)n2c(C)c(CC(=O)O)c3cc(OC)ccc32)c1
InChIKey: CHMGDCFWVDYLGZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Binding affinity for mouse Prostanoid DP receptor
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 395.46, ALogP 4.45, HBA 5, HBD 1, PSA 77.76, QED 0.57
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(OC)ccc32)cc1
InChIKey: ROFCWYRMFXUFSI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Binding affinity for mouse Prostanoid DP receptor
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 395.46, ALogP 4.45, HBA 5, HBD 1, PSA 77.76, QED 0.57
Compound (SMILES): CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CCNCC3)cc2)c1
InChIKey: AQPCFTUFFUSBNZ-HSZRJFAPSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against cathepsin K using humanized rabbit enzyme
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 390.53, ALogP 3.53, HBA 4, HBD 2, PSA 68.16, QED 0.71
Compound (SMILES): O=C(O)c1ccccc1S(=O)(=O)n1c2ccccc2c2ccccc21
InChIKey: WVHKYPINALNKJJ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P12104
Assay: In vitro inhibitory concentration against intestinal fatty acid binding protein(I-FABP)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.38, ALogP 3.73, HBA 4, HBD 1, PSA 76.37, QED 0.61
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1
InChIKey: ATBAETXFFCOZOY-DAXSKMNVSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: In vitro inhibitory concentration against human protein kinase C beta-2 (PKCbetaII) by using [gamma-33P]-ATP] as radioligand
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 324.14, ALogP 0.07, HBA 4, HBD 4, PSA 112.37, QED 0.51
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(CCCCC(=O)O)c3cc(OC)ccc32)cc1
InChIKey: JDNVFYCHZVXLHI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Binding affinity for mouse Prostanoid DP receptor
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 437.54, ALogP 5.62, HBA 5, HBD 1, PSA 77.76, QED 0.39
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(CC(=O)O)c3ccccc32)cc1
InChIKey: UOSTZGUQPUPGOE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Binding affinity for mouse Prostanoid DP receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 365.43, ALogP 4.44, HBA 4, HBD 1, PSA 68.53, QED 0.63
Compound (SMILES): CC(C)C[C@H](Nc1cscc1-c1ccc(N2CCNCC2)cc1)C(=O)NCC#N
InChIKey: VMUVUIMPWWGDDN-FQEVSTJZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory concentration against human cathepsin B
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 411.58, ALogP 3.29, HBA 6, HBD 3, PSA 80.19, QED 0.58
Compound (SMILES): O=C(O)CCCn1c2ccccc2c2ccccc21
InChIKey: HQAKVYGASUTQHH-UHFFFAOYSA-N
Target: Fatty acid-binding protein, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P12104
Assay: In vitro inhibitory concentration against intestinal fatty acid binding protein(I-FABP)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.3, ALogP 3.66, HBA 2, HBD 1, PSA 42.23, QED 0.77
Compound (SMILES): C#N
InChIKey: LELOWRISYMNNSU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant of anion against human carbonic anhydrase isozyme hCA IX
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 27.03, ALogP 0.14, HBA 1, HBD 0, PSA 23.79, QED 0.37
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(CCCC(=O)O)c3cc(OC)ccc32)cc1
InChIKey: OGNGNXGCXSFDBN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Binding affinity for mouse Prostanoid DP receptor
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 423.51, ALogP 5.23, HBA 5, HBD 1, PSA 77.76, QED 0.45
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=S)N1CCCN(C)CC1
InChIKey: KSNHHKZYKYNBEI-NDEPHWFRSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Effective concentration for human Vasopressin V2 receptor
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 600.79, ALogP 4.27, HBA 7, HBD 2, PSA 88.98, QED 0.43
Compound (SMILES): O=C(O)c1sccc1S(=O)(=O)n1c2ccccc2c2ccccc21
InChIKey: MSZGQUMLLPVAPJ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P12104
Assay: In vitro inhibitory concentration against intestinal fatty acid binding protein(I-FABP)
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 357.41, ALogP 3.79, HBA 5, HBD 1, PSA 76.37, QED 0.61
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(C)ccc32)cc1
InChIKey: GKSICVCQOHLSNK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Binding affinity for mouse Prostanoid EP3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 379.46, ALogP 4.75, HBA 4, HBD 1, PSA 68.53, QED 0.6
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(O)ccc32)cc1
InChIKey: MKBSAFKTKFOPHL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Binding affinity for mouse Prostanoid DP receptor
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 381.43, ALogP 4.15, HBA 5, HBD 2, PSA 88.76, QED 0.6
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1
InChIKey: BPZSYCZIITTYBL-YJYMSZOUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in CHO cells assessed as increase in intracellular cAMP level incubated for 1 hr by alphascreen technology
Measurement: EC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 344.41, ALogP 2.22, HBA 5, HBD 4, PSA 90.82, QED 0.41
Compound (SMILES): CC(N[C@H]1CCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: YUWKIIAXKBDHDF-ULPYORLWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-5 receptor
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 615.22, ALogP 3.44, HBA 6, HBD 4, PSA 88.74, QED 0.3
Compound (SMILES): Cc1ncc(CO)c(CO)c1O
InChIKey: LXNHXLLTXMVWPM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 169.18, ALogP 0.08, HBA 4, HBD 3, PSA 73.58, QED 0.59
Compound (SMILES): CC(=O)O[C@@H]1COC(=O)/C1=C/C[C@@H]1[C@@]2(CC[C@@H]3[C@](C)(CO)[C@H](O)CC[C@]31C)CO2
InChIKey: NAURXZFHWXEHHU-WNSJHVJWSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of NF-kappaB stimulated STAT3 activation in human HeLa cells incubated with NF-kappaB for 16 hrs followed by compound addition measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 7540 nM (pChEMBL 5.119999885559082)
Descriptors: MW 408.49, ALogP 1.75, HBA 7, HBD 2, PSA 105.59, QED 0.41
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1ccc(F)c(C(=O)O)c1
InChIKey: RTVAXMAAIDVFHH-MNDPQUGUSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human Phosphodiesterase 3A3 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 16980 nM (pChEMBL 4.769999980926514)
Descriptors: MW 363.8, ALogP 3.87, HBA 5, HBD 1, PSA 67.48, QED 0.77
Compound (SMILES): O=C(NO)[C@@]1(O)COCC[C@H]1S(=O)(=O)c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIKey: WJULIBHPWZXMJA-IEBWSBKVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease 3
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 476.33, ALogP 2.37, HBA 7, HBD 3, PSA 122.16, QED 0.43
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O
InChIKey: BOJKULTULYSRAS-OTESTREVSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human HeLa cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.46, ALogP 1.96, HBA 5, HBD 3, PSA 86.99, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: DTHNMHAUYICORS-KTKZVXAJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 3297.68
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)SC1=S
InChIKey: KDHQPBOMSXIRRL-YBEGLDIGSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 385.47, ALogP 3.55, HBA 5, HBD 1, PSA 66.84, QED 0.61
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2cccc(OCc3ccccc3)c2)SC1=S
InChIKey: DHUZZZSRYGMFNN-YBEGLDIGSA-N
Target: Dolichyl-phosphate-mannose--protein mannosyltransferase 1 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74189
Assay: In vitro inhibition of Candida albicans protein mannosyl transferase 1
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 385.47, ALogP 3.55, HBA 5, HBD 1, PSA 66.84, QED 0.61
Compound (SMILES): CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC
InChIKey: OZLPUNFFCJDMJD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 510.83, ALogP 5.45, HBA 3, HBD 0, PSA 27.69, QED 0.21
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC
InChIKey: YXSLJKQTIDHPOT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 929.16, ALogP 8.07, HBA 12, HBD 0, PSA 126.44, QED 0.04
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1
InChIKey: GVEAYVLWDAFXET-XGHATYIMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.88, ALogP 6.11, HBA 4, HBD 0, PSA 52.6, QED 0.3
Compound (SMILES): Cc1nc(C#Cc2ccc(-c3cccnc3)nc2)cs1
InChIKey: PTKUANYKLGZFAX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement by compound of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 277.35, ALogP 3.31, HBA 4, HBD 0, PSA 38.67, QED 0.64
Compound (SMILES): N#Cc1c(C2CCCNC2)cc(-c2ccccc2O)nc1N
InChIKey: CDNQNPSWFHDZDZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta by TR-FRET assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 294.36, ALogP 2.38, HBA 5, HBD 3, PSA 94.96, QED 0.79
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: MMGXOGPDBICRQF-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory activity against coagulation factor Kallikrein
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 483.04, ALogP 5.66, HBA 6, HBD 1, PSA 63.3, QED 0.38
Compound (SMILES): Cc1cccc(-c2n[nH]cc2-c2ccc3ncccc3n2)n1
InChIKey: LBPKYPYHDKKRFS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase LCK (SINGLE PROTEIN), Mus musculus
UniProt: P06240
Assay: Inhibition of p56 Lck tyrosine kinase binding in HTRF assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 287.33, ALogP 3.39, HBA 4, HBD 1, PSA 67.35, QED 0.61
Compound (SMILES): CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(O)cc3)c2O)O1
InChIKey: IQHPDUUSMBMDGN-WEVVVXLNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Mixed type inhibition of BChE (unknown origin) using butyrylthiocholine iodide as substrate by Ellman's method based Lineweaver-Burk plot analysis
Measurement: Ki = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 322.36, ALogP 4.18, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): CN(CC[C@@H](Oc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1)CC(=O)O
InChIKey: FDORQEIHOKEJNX-HSZRJFAPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.46, ALogP 5.02, HBA 3, HBD 1, PSA 49.77, QED 0.55
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1
InChIKey: ADRQFDIWPRFKSP-RUDMXATFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2CC(=O)Nc2ccc(Cl)cc2)CC1
InChIKey: BDLMBQRBNPDCSS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required for 50% inhibition of dilute prothrombin time
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 452.99, ALogP 4.54, HBA 4, HBD 2, PSA 66.37, QED 0.58
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCCCC(=O)NCCCC(=O)O)c2)cc1
InChIKey: KHLLMEXZTPDMCY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor Dexamethasone response
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 659.8, ALogP 6.51, HBA 7, HBD 3, PSA 134.27, QED 0.1
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2CC(=O)Nc2ccc(Cl)cn2)CC1
InChIKey: ILRJJEMRKWAJMZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required for 50% inhibition of dilute prothrombin time
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 453.97, ALogP 3.93, HBA 5, HBD 2, PSA 79.26, QED 0.59
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cc3ccc(Cl)cc3s2)CC1
InChIKey: PQDRFBZXRKOETO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required for 50% inhibition of dilute prothrombin time
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 466.05, ALogP 6.16, HBA 4, HBD 1, PSA 37.27, QED 0.38
Compound (SMILES): c1ccc2c(N3CCN(CCc4ccc5c(c4)NCN5)CC3)cccc2c1
InChIKey: XCKMSIBEVNAANY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity against 5-Hydroxytryptamine 3 receptor
Measurement: Ki = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 358.49, ALogP 4, HBA 4, HBD 2, PSA 30.54, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc3[nH]nnc3c2)CC1
InChIKey: QOTYCLIFPPZNAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity against 5-Hydroxytryptamine 3 receptor
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 337.43, ALogP 2.33, HBA 5, HBD 1, PSA 57.28, QED 0.77
Compound (SMILES): Cc1cccc(N2CCN(CCc3ccc4[nH]nnc4c3)CC2)c1C
InChIKey: IOUSMYRYFCYRJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-Hydroxytryptamine 2A receptor
Measurement: Ki = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 335.46, ALogP 2.94, HBA 4, HBD 1, PSA 48.05, QED 0.8
Compound (SMILES): c1ccc2c(N3CCN(CCc4ccc5[nH]nnc5c4)CC3)cccc2c1
InChIKey: YQSXXLHEQOZMOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-Hydroxytryptamine 2A receptor
Measurement: Ki = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 357.46, ALogP 3.48, HBA 4, HBD 1, PSA 48.05, QED 0.61
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: OKIVGPUCUWMOIH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of Melanin-concentrating hormone 1 receptor expressed in CHO cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 424.93, ALogP 3.97, HBA 5, HBD 1, PSA 57.7, QED 0.67
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCCN3)cc2)c2ccccc2n1
InChIKey: MBVFAXQWLSRZPW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 483.59, ALogP 3.3, HBA 7, HBD 3, PSA 117.62, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(I)ccc3s2)CC1
InChIKey: YIUMSISCOUIOHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-HT1A receptor from porcine cortical membranes using [3H]8-OH-DPAT
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 549.48, ALogP 4.85, HBA 5, HBD 1, PSA 44.81, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCNC3)cc2)c2ccccc2n1
InChIKey: QKSLJJWUWAALHK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: Ki = 3266 nM (pChEMBL 5.489999771118164)
Descriptors: MW 469.56, ALogP 2.77, HBA 7, HBD 3, PSA 117.62, QED 0.34
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(I)ccc2o1
InChIKey: OBGOWZOSTXHAGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-HT1A receptor from porcine cortical membranes using [3H]8-OH-DPAT
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 572.27, ALogP 5.68, HBA 4, HBD 1, PSA 48.72, QED 0.29
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(I)s1
InChIKey: CPTTYKNXUVQTGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-HT1A receptor from porcine cortical membranes using [3H]8-OH-DPAT
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 538.28, ALogP 4.99, HBA 4, HBD 1, PSA 35.58, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(I)ccc3o2)CC1
InChIKey: BAGJQDYWVPCFCU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human D2 short receptor using [3H]spiperone expressed in CHO cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 533.41, ALogP 4.38, HBA 5, HBD 1, PSA 57.95, QED 0.34
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2Br)[C@H](c2ccccc2)O1
InChIKey: RBKIJGLHFFQHBE-IRXDYDNUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity towards human orexin receptor type 2 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 484.19, ALogP 5.23, HBA 3, HBD 2, PSA 59.59, QED 0.63
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(I)ccc2s1
InChIKey: PKBFRDZADXJQRC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-HT1A receptor from porcine cortical membranes using [3H]8-OH-DPAT
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 588.34, ALogP 6.14, HBA 4, HBD 1, PSA 35.58, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(I)s2)CC1
InChIKey: HBYKTDPONPUZPO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human D2 short receptor using [3H]spiperone expressed in CHO cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 499.42, ALogP 3.69, HBA 5, HBD 1, PSA 44.81, QED 0.44
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3CN(C)CCC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: ZLXSMXRIMOZSHG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 483.59, ALogP 2.97, HBA 7, HBD 2, PSA 108.83, QED 0.39
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCN(C(C)C)C3)cc2)c2ccccc2n1
InChIKey: SUTQJRNQIINAFC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 525.67, ALogP 4.28, HBA 7, HBD 2, PSA 108.83, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCC3)cc2)c2ccccc2n1
InChIKey: KVMYRTIGLLQRFY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: Ki = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 468.58, ALogP 4.35, HBA 6, HBD 2, PSA 105.59, QED 0.38
Compound (SMILES): C=CCN1CCC(C(=O)NO)C(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: PGTJOSSSBWAALE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: Ki = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 509.63, ALogP 3.53, HBA 7, HBD 2, PSA 108.83, QED 0.26
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCC3)cc2)c2ccccc2n1
InChIKey: MCBALNMZVCCHAP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: Ki = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 454.55, ALogP 3.96, HBA 6, HBD 2, PSA 105.59, QED 0.39
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3NCCCC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: QDMJDGKLXWJUSU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: Ki = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 469.56, ALogP 2.77, HBA 7, HBD 3, PSA 117.62, QED 0.36
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(N/C(=N/C2CCCCC2)N2CCNCC2)cc1
InChIKey: YEXGHTGVNJDCFJ-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of human Melanocortin 5 receptor
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 502.49, ALogP 4.97, HBA 3, HBD 3, PSA 68.76, QED 0.39
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCN(C(C)C)C3)cc2)c2ccccc2n1
InChIKey: AENHIDVKFOYIJJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: Ki = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 511.64, ALogP 3.89, HBA 7, HBD 2, PSA 108.83, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3CNCCC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: YCBSBKZAEBKTSY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 469.56, ALogP 2.63, HBA 7, HBD 3, PSA 117.62, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCN(C)C3)cc2)c2ccccc2n1
InChIKey: NGBXKQSVMZPDNE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: Ki = 3869 nM (pChEMBL 5.409999847412109)
Descriptors: MW 497.62, ALogP 3.5, HBA 7, HBD 2, PSA 108.83, QED 0.36
Compound (SMILES): CCCCCN1CCC(CC(=O)NO)(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: YDTKUAMJIYPIGB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: Ki = 1758 nM (pChEMBL 5.75)
Descriptors: MW 539.7, ALogP 4.67, HBA 7, HBD 2, PSA 108.83, QED 0.2
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3CN(C(C)C)CCC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: RLQDDFZTFKMONF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 511.64, ALogP 3.75, HBA 7, HBD 2, PSA 108.83, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCN(CC(C)C)C3)cc2)c2ccccc2n1
InChIKey: GZPFSVVEOIXUBD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 539.7, ALogP 4.53, HBA 7, HBD 2, PSA 108.83, QED 0.29
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)COC3)cc2)c2ccccc2n1
InChIKey: JTEXDSSTTHRJGK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 456.52, ALogP 2.81, HBA 7, HBD 2, PSA 114.82, QED 0.4
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCCN3C)cc2)c2ccccc2n1
InChIKey: OOVNTYFKKPGWIY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 497.62, ALogP 3.65, HBA 7, HBD 2, PSA 108.83, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCN(C)C3)cc2)c2ccccc2n1
InChIKey: HUNBFLZYPNPINY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 483.59, ALogP 3.11, HBA 7, HBD 2, PSA 108.83, QED 0.37
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3C(C(=O)NO)CCCN3C)cc2)c2ccccc2n1
InChIKey: HTTGXWWZNURROV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 483.59, ALogP 3.11, HBA 7, HBD 2, PSA 108.83, QED 0.39
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCNC3)cc2)c2ccccc2n1
InChIKey: ZYBZWGUZKUJPEX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 483.59, ALogP 3.16, HBA 7, HBD 3, PSA 117.62, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCN(CC(C)C)C3)cc2)c2ccccc2n1
InChIKey: QNVRWDPZVVAENF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: Ki = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 525.67, ALogP 4.14, HBA 7, HBD 2, PSA 108.83, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3NCCC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: NWEMVUGYMZFTLT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: Ki = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 455.54, ALogP 2.38, HBA 7, HBD 3, PSA 117.62, QED 0.37
Compound (SMILES): Fc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: FSSDAFCFDRVHKW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 286.32, ALogP 3.63, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): CCCCN1CCC(C(=O)NO)C(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: IGCXXFVEWDCCKV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 525.67, ALogP 4.14, HBA 7, HBD 2, PSA 108.83, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCOCC3)cc2)c2ccccc2n1
InChIKey: KCWUMRBDUUZPAL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 484.57, ALogP 3.59, HBA 7, HBD 2, PSA 114.82, QED 0.37
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3CCNCC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: VTKKCTKODCNOOX-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine Tumor necrosis factor- alpha converting enzyme (TACE, ADAM17)
Measurement: IC50 < 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 469.56, ALogP 2.63, HBA 7, HBD 3, PSA 117.62, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCN3)cc2)c2ccccc2n1
InChIKey: TUZYRFJHUHCUNQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 469.56, ALogP 2.91, HBA 7, HBD 3, PSA 117.62, QED 0.34
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3CCN(C(C)C)CC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: IFZNBBFLMYGGPO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 511.64, ALogP 3.75, HBA 7, HBD 2, PSA 108.83, QED 0.35
Compound (SMILES): CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5ccc(OC)cc45)[C@](C(=O)OC)(C2)[C@H]13
InChIKey: MMAYTCMMKJYIAM-RUGRQLENSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at TRPA1 isolated from human W138 cells expressed in HEK293T cells assessed as intracellular Ca2+ influx by Fluo-4 AM staining-based fluorescence analysis
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.48, ALogP 3.26, HBA 4, HBD 1, PSA 54.56, QED 0.85
Compound (SMILES): C#CN1CCC(C(=O)NO)C(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: VACPECYZKUSTIV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 493.59, ALogP 2.93, HBA 7, HBD 2, PSA 108.83, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCN(C)CC3)cc2)c2ccccc2n1
InChIKey: GQEXSMDDEGSZJA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: Ki = 2613 nM (pChEMBL 5.579999923706055)
Descriptors: MW 497.62, ALogP 3.5, HBA 7, HBD 2, PSA 108.83, QED 0.36
Compound (SMILES): Fc1ncc(C2CC3CCC2N3)cc1-c1ccc(Cl)cc1
InChIKey: UQPRWQKVHVBIQE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 302.78, ALogP 4.15, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): CCC(C)N1CCC(C(=O)NO)C(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: XDBJJTDYSZNDQT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 525.67, ALogP 4.14, HBA 7, HBD 2, PSA 108.83, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCCC3)cc2)c2ccccc2n1
InChIKey: UXWAVVXCMUJGHD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: Ki = 1206 nM (pChEMBL 5.920000076293945)
Descriptors: MW 482.6, ALogP 4.74, HBA 6, HBD 2, PSA 105.59, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3CCN(C)CC3C(=O)NO)cc2)c2ccccc2n1
InChIKey: UJCQVXJYOKSWGB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 483.59, ALogP 2.97, HBA 7, HBD 2, PSA 108.83, QED 0.39
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCN3C)cc2)c2ccccc2n1
InChIKey: VMEQJHZAHNCRQC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: Ki = 3266 nM (pChEMBL 5.489999771118164)
Descriptors: MW 483.59, ALogP 3.26, HBA 7, HBD 2, PSA 108.83, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)cc1C
InChIKey: VCSQVKQFGYRGEH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK4
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.44, ALogP 4.86, HBA 2, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3C(C(=O)NO)CCN3C)cc2)c2ccccc2n1
InChIKey: QPQUYVHWOXJEPM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: Ki = 1708 nM (pChEMBL 5.769999980926514)
Descriptors: MW 469.56, ALogP 2.72, HBA 7, HBD 2, PSA 108.83, QED 0.4
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCO3)cc2)c2ccccc2n1
InChIKey: LCIIHDPWZSSNGB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 470.55, ALogP 3.34, HBA 7, HBD 2, PSA 114.82, QED 0.38
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)c1
InChIKey: ZAARMHXLYCHRAK-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 357.41, ALogP 4.55, HBA 2, HBD 3, PSA 70.23, QED 0.64
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(C(=O)O)c3cc(OC)ccc32)cc1
InChIKey: FFDFWESIOXOETM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Inhibition of mouse Prostanoid DP receptor
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 381.43, ALogP 4.52, HBA 5, HBD 1, PSA 77.76, QED 0.61
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(CCC(=O)O)c3cc(OC)ccc32)cc1
InChIKey: UXCQDNMQHAPVFF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Binding affinity for mouse Prostanoid EP3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.48, ALogP 4.84, HBA 5, HBD 1, PSA 77.76, QED 0.51
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2C)c1
InChIKey: BOBGABAXWFYHQX-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 371.44, ALogP 4.86, HBA 2, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): CCCCOc1cccc(C(=O)n2c(C)c(CC(=O)O)c3cc(OC)ccc32)c1
InChIKey: CHMGDCFWVDYLGZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Inhibition of mouse Prostanoid DP receptor
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 395.46, ALogP 4.45, HBA 5, HBD 1, PSA 77.76, QED 0.57
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(OC)ccc32)cc1
InChIKey: ROFCWYRMFXUFSI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Inhibition of mouse Prostanoid DP receptor
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 395.46, ALogP 4.45, HBA 5, HBD 1, PSA 77.76, QED 0.57
Compound (SMILES): CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CCNCC3)cc2)c1
InChIKey: AQPCFTUFFUSBNZ-HSZRJFAPSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit cathepsin K
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 390.53, ALogP 3.53, HBA 4, HBD 2, PSA 68.16, QED 0.71
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1
InChIKey: ATBAETXFFCOZOY-DAXSKMNVSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: In vitro inhibitory concentration against checkpoint kinase 1 (Chk1) by using [gamma-33P]-ATP] as radioligand
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 324.14, ALogP 0.07, HBA 4, HBD 4, PSA 112.37, QED 0.51
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(CCCCC(=O)O)c3cc(OC)ccc32)cc1
InChIKey: JDNVFYCHZVXLHI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Inhibition of mouse Prostanoid DP receptor
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 437.54, ALogP 5.62, HBA 5, HBD 1, PSA 77.76, QED 0.39
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(CC(=O)O)c3ccccc32)cc1
InChIKey: UOSTZGUQPUPGOE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Inhibition of mouse Prostanoid DP receptor
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 365.43, ALogP 4.44, HBA 4, HBD 1, PSA 68.53, QED 0.63
Compound (SMILES): CC(C)C[C@H](Nc1cscc1-c1ccc(N2CCNCC2)cc1)C(=O)NCC#N
InChIKey: VMUVUIMPWWGDDN-FQEVSTJZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against cathepsin K using humanized rabbit enzyme
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 411.58, ALogP 3.29, HBA 6, HBD 3, PSA 80.19, QED 0.58
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(CCCC(=O)O)c3cc(OC)ccc32)cc1
InChIKey: OGNGNXGCXSFDBN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Inhibition of mouse Prostanoid DP receptor
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 423.51, ALogP 5.23, HBA 5, HBD 1, PSA 77.76, QED 0.45
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=S)N1CCCN(C)CC1
InChIKey: KSNHHKZYKYNBEI-NDEPHWFRSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of DY647 from SNAP-tagged V1A receptor (unknown origin) expressed in HEK293 cells by TR-FRET assay
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 600.79, ALogP 4.27, HBA 7, HBD 2, PSA 88.98, QED 0.43
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(C)ccc32)cc1
InChIKey: GKSICVCQOHLSNK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Binding affinity for mouse Prostanoid EP4 receptor
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 379.46, ALogP 4.75, HBA 4, HBD 1, PSA 68.53, QED 0.6
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(O)ccc32)cc1
InChIKey: MKBSAFKTKFOPHL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Inhibition of mouse Prostanoid DP receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.43, ALogP 4.15, HBA 5, HBD 2, PSA 88.76, QED 0.6
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1
InChIKey: BPZSYCZIITTYBL-YJYMSZOUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.41, ALogP 2.22, HBA 5, HBD 4, PSA 90.82, QED 0.41
Compound (SMILES): Cc1ncc(CO)c(CO)c1O
InChIKey: LXNHXLLTXMVWPM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 169.18, ALogP 0.08, HBA 4, HBD 3, PSA 73.58, QED 0.59
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1ccc(F)c(C(=O)O)c1
InChIKey: RTVAXMAAIDVFHH-MNDPQUGUSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human Phosphodiesterase 5 purified from MCF-7 cells
Measurement: IC50 = 17880 nM (pChEMBL 4.75)
Descriptors: MW 363.8, ALogP 3.87, HBA 5, HBD 1, PSA 67.48, QED 0.77
Compound (SMILES): O=C(NO)[C@@]1(O)COCC[C@H]1S(=O)(=O)c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIKey: WJULIBHPWZXMJA-IEBWSBKVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease 9
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 476.33, ALogP 2.37, HBA 7, HBD 3, PSA 122.16, QED 0.43
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O
InChIKey: BOJKULTULYSRAS-OTESTREVSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of NF-kappaB stimulated STAT3 activation in human HeLa cells incubated with NF-kappaB for 16 hrs followed by compound addition measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.46, ALogP 1.96, HBA 5, HBD 3, PSA 86.99, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: DTHNMHAUYICORS-KTKZVXAJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1 receptor (unknown origin) overexpressed in CHO-K1 cells assessed as cAMP production incubated for 30 mins by HitHunter cAMP assay
Measurement: EC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 3297.68
Compound (SMILES): CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC
InChIKey: OZLPUNFFCJDMJD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 510.83, ALogP 5.45, HBA 3, HBD 0, PSA 27.69, QED 0.21
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC
InChIKey: YXSLJKQTIDHPOT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 3630.2 nM (pChEMBL 5.440000057220459)
Descriptors: MW 929.16, ALogP 8.07, HBA 12, HBD 0, PSA 126.44, QED 0.04