lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C2CC(OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1[C@@H](C(=O)O)C2
InChIKey: RFSBZRWCRLFPFN-LWCMGDNJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter of rat brain membrane
Measurement: Ki = 5.81 nM (pChEMBL 8.239999771118164)
Descriptors: MW 387.43, ALogP 4.01, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): O=C(CCCCCCC(=O)N[C@H](Cc1ccccc1)C(=O)O)NO
InChIKey: ULHQUNKWQUAIGA-CQSZACIVSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of in vitro enzyme activity measured in a highly purified maize Histone deacetylase 2 preparation
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 336.39, ALogP 1.64, HBA 4, HBD 4, PSA 115.73, QED 0.28
Compound (SMILES): O=C(OCN1C(=O)C2=C(C3CCC2C3)S1(=O)=O)c1c(Cl)cccc1Cl
InChIKey: AAEYGVNCMBCJDC-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Ratio of Kreact to that of Kinact was determined on human leukocyte elastase(HLE)
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 402.25, ALogP 2.96, HBA 5, HBD 0, PSA 80.75, QED 0.73
Compound (SMILES): CCc1cc([C@@H]2[C@@H](C(=O)N=C(N)N)C2(C)C)ccc1F
InChIKey: QQDGVOCPOVILRK-NEPJUHHUSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Screened in AP1 cells expressing human NHE-1 for sodium hydrogen exchange activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 277.34, ALogP 1.93, HBA 1, HBD 2, PSA 81.47, QED 0.65
Compound (SMILES): CC1(C)[C@H](C(=O)N=C(N)N)[C@H]1c1ccc(F)c(Br)c1
InChIKey: AOXSBTBCCUZZSC-ZJUUUORDSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Screened in AP1 cells expressing human NHE-1 for sodium hydrogen exchange activity
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 328.19, ALogP 2.13, HBA 1, HBD 2, PSA 81.47, QED 0.64
Compound (SMILES): CC(C)C(NC(=O)Cn1cc(-c2ccccc2)cc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: SDCIBTKVLKWCDN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Tested for inhibitory activity against human leukocyte elastase(HLE) enzyme
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 529.52, ALogP 4.54, HBA 6, HBD 2, PSA 106.5, QED 0.42
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1cccnc1)C(C)C
InChIKey: GMDQLNXDMANLQR-FTMHBDIKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 738.89, ALogP 4.49, HBA 9, HBD 5, PSA 180.87, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N(C)Cc1ccccn1)C(C)C
InChIKey: QPVWMQXBTCSLCB-JIBQIMBESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 795, ALogP 3.69, HBA 8, HBD 6, PSA 189.12, QED 0.08
Compound (SMILES): CCC1CCCC2=C1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
InChIKey: MXNDYFGCAIMNEX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Ratio of Kreact to that of Kinact was determined on human leukocyte elastase(HLE)
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 418.3, ALogP 3.74, HBA 5, HBD 0, PSA 80.75, QED 0.7
Compound (SMILES): CC1(C)CCCC2=C1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
InChIKey: GACPRWAFZBLVIL-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Ratio of Kreact to that of Kinact was determined on human leukocyte elastase(HLE)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 418.3, ALogP 3.74, HBA 5, HBD 0, PSA 80.75, QED 0.7
Compound (SMILES): Cc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIKey: DCHTVANWMDHNOB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 240.24, ALogP 0.45, HBA 5, HBD 0, PSA 87.11, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)OCc2ccccc2)c(=O)n1CC(=O)NC(C(=O)C(F)(F)F)C(C)C
InChIKey: RVEJCCBJNMJQLU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Tested for inhibitory activity against human leukocyte elastase(HLE) enzyme
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 467.44, ALogP 3.18, HBA 6, HBD 2, PSA 106.5, QED 0.62
Compound (SMILES): O=C(NCC1(c2ccccc2)CCCCC1)Nc1cc(Cl)ccc1Cl
InChIKey: SGCQAUIBIFGTGF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 377.32, ALogP 6.02, HBA 1, HBD 2, PSA 41.13, QED 0.67
Compound (SMILES): CC(C)[C@H](NC(=O)OCC1CCCCN1C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: NPNDZQKGYRYMJV-WCIUPFQRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 757.97, ALogP 4.99, HBA 8, HBD 5, PSA 158.33, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)OCC1CCCN(C)C1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: HJSMZUZGWGAPBK-WCIUPFQRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 757.97, ALogP 4.85, HBA 8, HBD 5, PSA 158.33, QED 0.12
Compound (SMILES): CC(C)C(NC(=O)Cn1c(Cc2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: MRXKKSMEIBBSHN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Tested for inhibitory activity against human leukocyte elastase(HLE) enzyme
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 543.54, ALogP 4.46, HBA 6, HBD 2, PSA 106.5, QED 0.39
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC1CC1c1ccccc1
InChIKey: ZBUBNJVXRGWYJI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 336.48, ALogP 5.61, HBA 1, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CCCCCCC(=O)NO
InChIKey: XRULYJVQSRATNM-HNNXBMFYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of in vitro enzyme activity measured in a highly purified maize Histone deacetylase 2 preparation
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 395.41, ALogP 1.64, HBA 7, HBD 3, PSA 147.87, QED 0.16
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CCCCCCC(=O)NO
InChIKey: ZMQJPWQAQDTYQS-INIZCTEOSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of in vitro enzyme activity measured in a highly purified maize Histone deacetylase 2 preparation
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 380.44, ALogP 1.74, HBA 6, HBD 3, PSA 113.96, QED 0.22
Compound (SMILES): COc1ccccc1CN1CCCCCCCCN(Cc2ccccc2OC)C(=O)CCCCCNCc2cccc(c2)Cc2cccc(c2)CNCCCCCC1=O
InChIKey: KTURDSDPPQHUFH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity on Acetylcholinesterase (AChE) from human erythrocytes
Measurement: IC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 803.14, ALogP 10.01, HBA 6, HBD 2, PSA 83.14, QED 0.2
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1cscn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N(C)Cc1csc(N)n1)C(C)C
InChIKey: STVNKKOOXDKKFM-CXJNCMCBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 822.07, ALogP 3.39, HBA 11, HBD 7, PSA 215.14, QED 0.07
Compound (SMILES): O=C(OCN1C(=O)C2=C(CCC2)S1(=O)=O)c1c(Cl)cccc1Cl
InChIKey: UJHNKHYJPFUFQM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Ratio of Kreact to that of Kinact was determined on human leukocyte elastase(HLE)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 376.22, ALogP 2.72, HBA 5, HBD 0, PSA 80.75, QED 0.76
Compound (SMILES): Cc1cc([C@@H]2[C@@H](C(=O)N=C(N)N)C2(C)C)ccc1F
InChIKey: YRLSJNKMVJPCPC-MNOVXSKESA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Screened in AP1 cells expressing human NHE-1 for sodium hydrogen exchange activity
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 263.32, ALogP 1.67, HBA 1, HBD 2, PSA 81.47, QED 0.63
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2cccc(Cl)c2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: CLKDPPRTOWHHKD-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Tested for inhibitory activity against human leukocyte elastase(HLE) enzyme
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 563.96, ALogP 5.19, HBA 6, HBD 2, PSA 106.5, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)OCc3ccccc3)c(=O)n2CC(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: GIBOZBAASDGNEK-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Tested for inhibitory activity against human leukocyte elastase(HLE) enzyme
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 559.54, ALogP 4.54, HBA 7, HBD 2, PSA 115.73, QED 0.38
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2cccc(O)c2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: LSVUBTXFYRGRQP-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Tested for inhibitory activity against human leukocyte elastase(HLE) enzyme
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 545.51, ALogP 4.24, HBA 7, HBD 3, PSA 126.73, QED 0.37
Compound (SMILES): O=C(NCC1(c2ccccc2)CCCCC1)Nc1ccc(Cl)c(Cl)c1
InChIKey: UGPCBGUEUZWVMR-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 377.32, ALogP 6.02, HBA 1, HBD 2, PSA 41.13, QED 0.67
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCCCCCC(=O)NO
InChIKey: NNEAUAUOLKPOJY-NRFANRHFSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of in vitro enzyme activity measured in a highly purified maize Histone deacetylase 2 preparation
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 426.51, ALogP 3.4, HBA 5, HBD 3, PSA 104.73, QED 0.21
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)NCc2ccc(cc2)OCCCCNC1=O
InChIKey: AOOUKNIZXIPRPV-YVHASNINSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for inhibition of HIV-1 protease was assayed in infected MT-4 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 582.74, ALogP 3.07, HBA 7, HBD 5, PSA 138.02, QED 0.33
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H]1NCc2ccc(cc2)OCCOCCOCCNC(=O)[C@H](C(C)C)NC1=O
InChIKey: BOMYVDPSYNOFDI-LOFFRUMASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 proteinase was assayed in infected MT-4 cells
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 775.94, ALogP 2.87, HBA 10, HBD 6, PSA 185.58, QED 0.16
Compound (SMILES): Cc1c(O)nc(SC2CCCC2)nc1Cc1ccccc1
InChIKey: KNXWBWVEOBYEQH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 300.43, ALogP 4.12, HBA 4, HBD 1, PSA 46.01, QED 0.86
Compound (SMILES): COc1cccc2c1C13CCN(CC4CC4)[C@H](C2)[C@]1(OCCCc1ccccc1)CCC(=O)C3
InChIKey: UFAUQZKEVAHHCZ-RUNCHOGJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity determined by displacing [3H][Ile5,6]deltorphin II from opioid receptor delta 1 in rat brain membranes
Measurement: Ki = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 459.63, ALogP 5.11, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3Cl)cc2O1
InChIKey: LNHVXGYUBBGCLW-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for human Peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 468.93, ALogP 6.15, HBA 5, HBD 1, PSA 74.22, QED 0.38
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2ccc[nH]2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO
InChIKey: FXEYKJYOHRTUNG-VWPQPMDRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease 2 isolated from human HT1080 fibrosarcoma cells induced with TNF
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 455.56, ALogP 3.27, HBA 5, HBD 4, PSA 120.52, QED 0.31
Compound (SMILES): CCCCCCCCC/C=C1/CC(CO)(COC(=O)c2ccccc2)OC1=O
InChIKey: MGLVTIFLCJBETJ-HKWRFOASSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from a recombinant protein kinase C alpha with phosphatidylserine
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 388.5, ALogP 4.59, HBA 5, HBD 1, PSA 72.83, QED 0.32
Compound (SMILES): CCCCCCCCC/C=C1/CC(CO)(COC(=O)Cc2ccccc2)OC1=O
InChIKey: IDPDXTVGSQLZNX-QNGOZBTKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from a recombinant protein kinase C alpha with phosphatidylserine
Measurement: Ki = 92.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 402.53, ALogP 4.52, HBA 5, HBD 1, PSA 72.83, QED 0.3
Compound (SMILES): COc1cc2ncc(C(=O)O)c(Nc3cccc(Br)c3)c2cc1OC
InChIKey: CISJBDCCOIMBGW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 50 mins by HTRF assay
Measurement: IC50 = 8719 nM (pChEMBL 5.059999942779541)
Descriptors: MW 403.23, ALogP 4.46, HBA 5, HBD 2, PSA 80.68, QED 0.66
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: OQNPTSUNKXNSTK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for recombinant human mu-opioid receptor was determined by using [3H]- diprenophine radioligand
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 437.81, ALogP 5.86, HBA 2, HBD 1, PSA 23.47, QED 0.61
Compound (SMILES): CCOC(=O)c1cc(=O)c(O)c(C(=O)OCC)o1
InChIKey: CWZGQDOSIVDCEJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory potency of compound in presence of Mg2+ ion against NS5B HCV polymerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.21, ALogP 0.7, HBA 7, HBD 1, PSA 103.04, QED 0.79
Compound (SMILES): COc1ccc([C@@H]2CNC(=O)C2)cc1OC1CCCC1
InChIKey: HJORMJIFDVBMOB-LBPRGKRZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 275.35, ALogP 2.62, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2ccccc2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO
InChIKey: JQYSJWITJMOASO-VXNXHJTFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease 2 isolated from human HT1080 fibrosarcoma cells induced with TNF
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 466.58, ALogP 3.94, HBA 5, HBD 3, PSA 104.73, QED 0.35
Compound (SMILES): CC[C@@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccc(F)cc4)cc3Cl)cc2O1
InChIKey: OKUQEVHPQXKPCP-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for human Peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 500.95, ALogP 6.68, HBA 5, HBD 1, PSA 74.22, QED 0.31
Compound (SMILES): CCCCCCCCC/C=C1/CC(CO)(COC(=O)c2ccc(-c3ccccc3)cc2)OC1=O
InChIKey: VCRMOJKRLFDSOZ-YSMPRRRNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from a recombinant protein kinase C alpha with phosphatidylserine
Measurement: Ki = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 464.6, ALogP 6.26, HBA 5, HBD 1, PSA 72.83, QED 0.22
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)OC(CC(C)C)(C(=O)O)CC2
InChIKey: MVEJBLDUMKNERO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for human Peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 518.65, ALogP 7.47, HBA 5, HBD 1, PSA 74.22, QED 0.24
Compound (SMILES): CSc1nc(O)cc(Cc2ccccc2)n1
InChIKey: FQRCZXHZAKAIFX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 232.31, ALogP 2.49, HBA 4, HBD 1, PSA 46.01, QED 0.65
Compound (SMILES): O=C(O)c1occc(=O)c1O
InChIKey: XZUDOWCTKOXYCZ-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 156.09, ALogP 0.04, HBA 4, HBD 2, PSA 87.74, QED 0.6
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)OC(C(=O)O)CC2
InChIKey: GOEXSUARGSRYAV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for human Peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 462.54, ALogP 6.06, HBA 5, HBD 1, PSA 74.22, QED 0.35
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCCOc1ccc2c(c1)OC(C(=O)O)CC2
InChIKey: DYNYHTZWMQNCJA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for human Peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 476.57, ALogP 6.45, HBA 5, HBD 1, PSA 74.22, QED 0.3
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)OC(CC)(C(=O)O)CC2
InChIKey: PSMAGJYUQUDBIP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for human Peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.6, ALogP 6.84, HBA 5, HBD 1, PSA 74.22, QED 0.28
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3)cc2)[C@@H](C(=O)NO)[C@@H]1C
InChIKey: RSGVYIJLQVPSNJ-VBKZILBWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor-alpha (TNF-alpha) release in human whole blood
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 465.5, ALogP 1.52, HBA 6, HBD 2, PSA 116.25, QED 0.49
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3ccccc3C(F)(F)F)cc2)[C@@H](C(=O)NO)[C@@H]1C
InChIKey: YSMSZPWEAVKTEN-VBKZILBWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor-alpha (TNF-alpha) release in human whole blood
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 515.51, ALogP 2.4, HBA 6, HBD 2, PSA 116.25, QED 0.45
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)CC
InChIKey: YLQBSSFZOXXRNR-OTWHNJEPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease 2 isolated from human HT1080 fibrosarcoma cells induced with TNF
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 388.51, ALogP 3.05, HBA 4, HBD 3, PSA 95.5, QED 0.29
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccc(F)cc4)cc3Cl)cc2O1
InChIKey: OKUQEVHPQXKPCP-HHHXNRCGSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for human Peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 500.95, ALogP 6.68, HBA 5, HBD 1, PSA 74.22, QED 0.31
Compound (SMILES): C[C@@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3Cl)cc2O1
InChIKey: LNHVXGYUBBGCLW-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for human Peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 468.93, ALogP 6.15, HBA 5, HBD 1, PSA 74.22, QED 0.38
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2ccc(CO)cc2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO
InChIKey: ZAXDLNVDZOYNCA-GVAUOCQISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease 2 isolated from human HT1080 fibrosarcoma cells induced with TNF
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 496.6, ALogP 3.44, HBA 6, HBD 4, PSA 124.96, QED 0.28
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1cccs1
InChIKey: LPRBYIANGHPFSM-ZCNNSNEGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 3
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 442.58, ALogP 4.02, HBA 5, HBD 3, PSA 95.5, QED 0.2
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1ccccc1
InChIKey: AALOSJKQIIRSAO-ZRBLBEILSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease 2 isolated from human HT1080 fibrosarcoma cells induced with TNF
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 436.55, ALogP 3.96, HBA 4, HBD 3, PSA 95.5, QED 0.2
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1cccnc1
InChIKey: YLXVWRCBKXEQFD-BDTNDASRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease 2 isolated from human HT1080 fibrosarcoma cells induced with TNF
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 437.54, ALogP 3.35, HBA 5, HBD 3, PSA 108.39, QED 0.2
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(C)=O
InChIKey: DOECLBQWTWHNID-OTWHNJEPSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 3
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 374.48, ALogP 2.66, HBA 4, HBD 3, PSA 95.5, QED 0.32
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: GRBLLSXFQIFAES-XQVMISGQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for binding affinity towards Opioid receptor delta 1 in rat and guinea pig brain membrane binding assays
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 595.74, ALogP 1.55, HBA 6, HBD 6, PSA 179.72, QED 0.18
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: WMBSVQVYXVGKHV-CGIBELHQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for binding affinity towards Opioid receptor delta 1 in rat and guinea pig brain membrane binding assays
Measurement: Ki = 0.322 nM (pChEMBL 9.489999771118164)
Descriptors: MW 596.73, ALogP 0.24, HBA 7, HBD 7, PSA 205.74, QED 0.15
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1cn(C)c2ccccc12
InChIKey: SGQBRJNZCHCINW-ARNLJNQMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease 2 isolated from human HT1080 fibrosarcoma cells induced with TNF
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 489.62, ALogP 4.45, HBA 5, HBD 3, PSA 100.43, QED 0.15
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1ncco1
InChIKey: BZTWELLPCHJZLB-OTWHNJEPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease 2 isolated from human HT1080 fibrosarcoma cells induced with TNF
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 427.5, ALogP 2.94, HBA 6, HBD 3, PSA 121.53, QED 0.21
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3cc(F)ccc3C)cc2)[C@@H](C(=O)NO)[C@@H]1C
InChIKey: FTFANCIOHXJKDG-YCRPNKLZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor-alpha (TNF-alpha) release in human whole blood
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 479.53, ALogP 1.83, HBA 6, HBD 2, PSA 116.25, QED 0.48
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3cc(F)cc(F)c3)cc2)[C@@H](C(=O)NO)[C@@H]1C
InChIKey: RCOBSDNFRJAUBV-RNODOKPDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor-alpha (TNF-alpha) release in human whole blood
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 483.49, ALogP 1.66, HBA 6, HBD 2, PSA 116.25, QED 0.48
Compound (SMILES): Cc1ccccc1COc1ccc(S(=O)(=O)N2CCN[C@@H](C)[C@@H]2C(=O)NO)cc1
InChIKey: IJIWBJJLSPLOBZ-HNAYVOBHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor-alpha (TNF-alpha) release in human whole blood
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 419.5, ALogP 1.43, HBA 6, HBD 3, PSA 107.97, QED 0.48
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1nc2ccccc2[nH]1
InChIKey: IZXYSBTXZXSNBA-MZKRTTBSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease 2 isolated from human HT1080 fibrosarcoma cells induced with TNF
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 476.58, ALogP 3.83, HBA 5, HBD 4, PSA 124.18, QED 0.14
Compound (SMILES): O[C@H](COc1ccccc1F)CN1CCC2(CC1)OCc1c2ccc2ccccc12
InChIKey: KEVOVRYMDHRZOO-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Stimulation of [35S]- GIPyS binding to cloned human 5-hydroxytryptamine 1A receptor stably expressed in HeLa cells
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 407.49, ALogP 4.24, HBA 4, HBD 1, PSA 41.93, QED 0.69
Compound (SMILES): CCc1ccccc1COc1ccc(S(=O)(=O)N2CCN(C(C)=O)[C@@H](C)[C@@H]2C(=O)NO)cc1
InChIKey: DODLQVHRMPIMNB-KSFYIVLOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor-alpha (TNF-alpha) release in human whole blood
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 475.57, ALogP 1.94, HBA 6, HBD 2, PSA 116.25, QED 0.47
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CC2CCCCCCC2)CC1
InChIKey: VZJNFWLVAYGYRO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonistic activity against opioid receptor mu1
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 403.92, ALogP 6, HBA 2, HBD 1, PSA 23.47, QED 0.67
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2ccccc2)Cc2ccc(cc2)OCCCCC[C@@H]1C(=O)NO
InChIKey: VYGKNAIULXUTGK-GVAUOCQISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease 2 isolated from human HT1080 fibrosarcoma cells induced with TNF
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 480.61, ALogP 4.33, HBA 5, HBD 3, PSA 104.73, QED 0.34
Compound (SMILES): [Cl-].[Li+]
InChIKey: KWGKDLIKAYFUFQ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 42.39
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2ccc(S(C)(=O)=O)cc2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO
InChIKey: IKIPPVJMYSOQOD-GVAUOCQISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease 2 isolated from human HT1080 fibrosarcoma cells induced with TNF
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 544.67, ALogP 3.35, HBA 7, HBD 3, PSA 138.87, QED 0.29
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1nccs1
InChIKey: GCGWPKSFLVGEQR-OTWHNJEPSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant matrix metalloprotease 3 (MMP3)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 443.57, ALogP 3.41, HBA 6, HBD 3, PSA 108.39, QED 0.2
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1cc[nH]c1
InChIKey: LXWSFODDORIHFJ-HBMCJLEFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease 2 isolated from human HT1080 fibrosarcoma cells induced with TNF
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 425.53, ALogP 3.28, HBA 4, HBD 4, PSA 111.29, QED 0.18
Compound (SMILES): O[C@H](COc1ccccc1)CN1CCC2(CC1)OCc1c2ccc2ccccc12
InChIKey: AQHVRKAOCNHINO-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Stimulation of [35S]- GIPyS binding to cloned human 5-hydroxytryptamine 1A receptor stably expressed in HeLa cells
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 389.5, ALogP 4.1, HBA 4, HBD 1, PSA 41.93, QED 0.71
Compound (SMILES): OC1(c2cccc(C(F)(F)F)c2)CCN(CC2CCCCCCC2)CC1
InChIKey: KXELCMOUZVFRPN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonistic activity against opioid receptor mu1
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 369.47, ALogP 5.35, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2ccc(C(C)(C)C)cc2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO
InChIKey: QESYNYYOSNECPA-VJGNERBWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease 2 isolated from human HT1080 fibrosarcoma cells induced with TNF
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 522.69, ALogP 5.24, HBA 5, HBD 3, PSA 104.73, QED 0.28
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1ccc[nH]1
InChIKey: JMYNELQJPYBCPZ-ZVDOUQERSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease 2 isolated from human HT1080 fibrosarcoma cells induced with TNF
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 425.53, ALogP 3.28, HBA 4, HBD 4, PSA 111.29, QED 0.18
Compound (SMILES): COCCCn1cc(C2=C(c3ccccc3O)C(=O)NC2=O)c2cccnc21
InChIKey: DZVIVYUYURSYNH-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against human protein kinase C-betaII using histone as substrate
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 377.4, ALogP 2.35, HBA 6, HBD 2, PSA 93.45, QED 0.51
Compound (SMILES): CN(C)CCCn1cc(C2=C(c3cccc4ccccc34)C(=O)NC2=O)c2cccnc21
InChIKey: WLEWZWNDSXTRLZ-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against human protein kinase C-betaII using histone as substrate
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 424.5, ALogP 3.71, HBA 5, HBD 1, PSA 67.23, QED 0.48
Compound (SMILES): CN(C)CCCn1cc(C2=C(c3ccccc3Cl)C(=O)NC2=O)c2cccnc21
InChIKey: PFGKNOJIVKFCCZ-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against human protein kinase C-betaII using histone as substrate
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 408.89, ALogP 3.21, HBA 5, HBD 1, PSA 67.23, QED 0.64
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2c[nH]c3ccccc23)Cc2ccc(cc2)OCCCCC[C@@H]1C(=O)NO
InChIKey: QQWABDFFKSDQLH-XFAFFCHDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease 2 isolated from human HT1080 fibrosarcoma cells induced with TNF
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 519.64, ALogP 4.81, HBA 5, HBD 4, PSA 120.52, QED 0.22
Compound (SMILES): Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C
InChIKey: YSTVFDAKLDMYCR-NDEPHWFRSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: FPR1
Measurement: IC50 = 3858.09 nM (pChEMBL 5.409999847412109)
Descriptors: MW 508.62, ALogP 4.48, HBA 5, HBD 1, PSA 78.67, QED 0.4
Compound (SMILES): Brc1ccc2[nH]ccc2c1
InChIKey: VXWVFZFZYXOBTA-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 196.05, ALogP 2.93, HBA 0, HBD 1, PSA 15.79, QED 0.67
Compound (SMILES): Oc1cc(Cc2ccccc2)nc(SC2CCCC2)n1
InChIKey: ZSADJBJPPHGDEA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 286.4, ALogP 3.81, HBA 4, HBD 1, PSA 46.01, QED 0.87
Compound (SMILES): Cc1ccccc1COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)[C@@H](C)[C@@H]2C(=O)NO)cc1
InChIKey: NKDZJRDULDIJON-HFZDXXHNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor-alpha (TNF-alpha) release in human whole blood
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 509.63, ALogP 3.34, HBA 6, HBD 2, PSA 99.18, QED 0.36
Compound (SMILES): C[N+](C)(C)C[C@H](O)CC(=O)[O-]
InChIKey: PHIQHXFUZVPYII-ZCFIWIBFSA-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 161.2, ALogP -1.81, HBA 3, HBD 1, PSA 60.36, QED 0.49
Compound (SMILES): COc1ccccc1C1=C(c2cn(CCCNC=O)c3ncccc23)C(=O)NC1=O
InChIKey: WZVQDLURKRHESY-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against human protein kinase C-betaII using histone as substrate
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 404.43, ALogP 1.75, HBA 6, HBD 2, PSA 102.32, QED 0.34
Compound (SMILES): COc1ccccc1C1=C(c2cn(CCCNS(C)(=O)=O)c3ncccc23)C(=O)NC1=O
InChIKey: HWNCVVIALYGUHT-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against human protein kinase C-betaII using histone as substrate
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 454.51, ALogP 1.55, HBA 7, HBD 2, PSA 119.39, QED 0.39
Compound (SMILES): O=C(Cc1ccccc1)OCC1(CO)C/C(=C/c2ccc(-c3ccccc3)cc2)C(=O)O1
InChIKey: NQXNUOQICQQFNY-IWIPYMOSSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from a recombinant protein kinase C alpha with phosphatidylserine
Measurement: Ki = 152.3 nM (pChEMBL 6.820000171661377)
Descriptors: MW 428.48, ALogP 4.2, HBA 5, HBD 1, PSA 72.83, QED 0.45
Compound (SMILES): OC(COc1cc(F)cc2c1OCCC2)CN1CCC2(CC1)OCc1c2ccc2ccccc12
InChIKey: VHHQYCSMTQAWIB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of specific [3H]- citalopram binding to 5-HT uptake site in rat whole cortex
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 463.55, ALogP 4.57, HBA 5, HBD 1, PSA 51.16, QED 0.6
Compound (SMILES): COc1ccccc1C1=C(c2cn(CCCN)c3ncccc23)C(=O)NC1=O
InChIKey: JSHYUYIZSJJCKS-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against human protein kinase C-betaII using histone as substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 376.42, ALogP 1.96, HBA 6, HBD 2, PSA 99.24, QED 0.64
Compound (SMILES): COc1ccccc1C1=C(c2cn(CCCNS(N)(=O)=O)c3ncccc23)C(=O)NC1=O
InChIKey: IBTJHABKSWXSHB-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against human protein kinase C-betaII using histone as substrate
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 455.5, ALogP 0.8, HBA 7, HBD 3, PSA 145.41, QED 0.34
Compound (SMILES): CCC1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3F)cc2O1
InChIKey: AKDZHLYKWMYKAK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for human Peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 466.51, ALogP 6.02, HBA 5, HBD 1, PSA 74.22, QED 0.37
Compound (SMILES): CCC(C)Sc1nc(O)cc(Cc2ccccc2)n1
InChIKey: DSZOLDGBBSSPTE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit HIV-1 recombinant reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 274.39, ALogP 3.66, HBA 4, HBD 1, PSA 46.01, QED 0.67
Compound (SMILES): COC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3ccccc3C)cc2)[C@@H](C(=O)NO)[C@@H]1C
InChIKey: BVVZNDQVRQLIPW-OXJNMPFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor-alpha (TNF-alpha) release in human whole blood
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 477.54, ALogP 1.91, HBA 7, HBD 2, PSA 125.48, QED 0.48
Compound (SMILES): Cc1ccccc1COc1ccc(S(=O)(=O)N2CCN(C(=O)Nc3ccccc3)[C@@H](C)[C@@H]2C(=O)NO)cc1
InChIKey: OVROAIFGKUSYAZ-NBGIEHNGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor-alpha (TNF-alpha) release in human whole blood
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 538.63, ALogP 3.37, HBA 6, HBD 3, PSA 128.28, QED 0.31
Compound (SMILES): CCc1cccc(OC[C@@H](O)CN2CCC3(CC2)OCc2c3ccc3ccccc23)c1
InChIKey: GXSUCJURLHNULQ-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Stimulation of [35S]- GIPyS binding to cloned human 5-hydroxytryptamine 1A receptor stably expressed in HeLa cells
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 417.55, ALogP 4.66, HBA 4, HBD 1, PSA 41.93, QED 0.63
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ncc(C(F)(F)F)cc1Cl
InChIKey: WFTBLYUVDBPJAV-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of MSK-1 kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.8, ALogP 3.05, HBA 6, HBD 2, PSA 97.11, QED 0.58
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)c1c[nH]c2ccccc12)[C@H](O)C(=O)NO
InChIKey: IOTJDDOXTYOJJN-JZWVFAODSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease 2 isolated from human HT1080 fibrosarcoma cells induced with TNF
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 451.52, ALogP 2.61, HBA 5, HBD 5, PSA 131.52, QED 0.18
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1c[nH]c2ccccc12
InChIKey: DZVQTAQHEPKNSI-GCJKJVERSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against matrix metalloprotease 2 isolated from human HT1080 fibrosarcoma cells induced with TNF
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 435.52, ALogP 3.64, HBA 4, HBD 4, PSA 111.29, QED 0.22
Compound (SMILES): C/C=C\C(C)(C)C[C@H]1[C@H](C(=O)O)[C@@H](c2cc(OC)c3c(c2)OCO3)CN1CC(=O)N(CCCC)CCCC
InChIKey: GHDYDXZRKIXRDK-RDXXDGPGSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 530.71, ALogP 5.31, HBA 6, HBD 1, PSA 88.54, QED 0.33
Compound (SMILES): CCCN(CCC)C1CCc2ccc3c(C=O)c[nH]c3c2C1
InChIKey: QKAOUELTNSQJKI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of the radioligand [3H]spiperone from D2 receptor
Measurement: Ki > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 298.43, ALogP 3.96, HBA 2, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1nc(C)c(C)o1
InChIKey: BOGIUGRMOYWECN-AWVRMFGXSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 527.66, ALogP 4.55, HBA 7, HBD 1, PSA 105.34, QED 0.4
Compound (SMILES): O=c1c(-c2ccco2)nnc2n(-c3ccccc3)c3ccccc3n12
InChIKey: AWLXMIOPONXPFQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.33, ALogP 3.29, HBA 6, HBD 0, PSA 65.33, QED 0.5
Compound (SMILES): O=c1c(-c2ccccc2)nnc2n(-c3ccccc3)c3ccccc3n12
InChIKey: BFVHCJSDSWWYEY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated cAMP accumulation
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 338.37, ALogP 3.7, HBA 5, HBD 0, PSA 52.19, QED 0.49
Compound (SMILES): Oc1ccc2c(c1)[C@H]1c3ccccc3CN[C@@H]1CC2
InChIKey: KJAGKRRPTJZCHT-IAGOWNOFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for Dopamine receptor D2 was assessed in vitro in rat striatal membranes using [3H]-SCH- 23390 radioligand
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 251.33, ALogP 2.94, HBA 2, HBD 2, PSA 32.26, QED 0.75
Compound (SMILES): CCCN(CCC)C1CCc2ccc3c(CC(F)(F)F)c[nH]c3c2C1
InChIKey: IIDRMPPLCHQZHE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of the radioligand [3H]spiperone from D2 receptor
Measurement: Ki = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 352.44, ALogP 5.25, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCn1ccccc1=O
InChIKey: JGBSZAYMYUICNA-AWVRMFGXSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 525.65, ALogP 3.56, HBA 7, HBD 1, PSA 101.31, QED 0.43
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN1CCCCC1=O
InChIKey: DKKJGEKJWRTLKY-AWVRMFGXSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for endothelin B receptor by measuring its ability to displace [125I]-ET-3 from porcine cerebellar tissue
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 529.68, ALogP 3.72, HBA 6, HBD 1, PSA 99.62, QED 0.42