lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC
InChIKey: MHFRGQHAERHWKZ-HHHXNRCGSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 523.74, ALogP 6.49, HBA 6, HBD 0, PSA 77.05, QED 0.07
Compound (SMILES): c1ccc(CCCCN2CCC3(CC2)OCc2c3ccc3ccccc23)cc1
InChIKey: UNBQZPWOJXNGJG-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 371.52, ALogP 5.68, HBA 2, HBD 0, PSA 12.47, QED 0.53
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ccc(F)cc1Cl
InChIKey: KAPPJOWDTJANRE-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory concentration against protein kinase C-alpha using histone as substrate
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 399.81, ALogP 2.78, HBA 5, HBD 2, PSA 84.22, QED 0.65
Compound (SMILES): CC1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3Cl)cc2O1
InChIKey: LNHVXGYUBBGCLW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 468.93, ALogP 6.15, HBA 5, HBD 1, PSA 74.22, QED 0.38
Compound (SMILES): CCC1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3Cl)cc2O1
InChIKey: XRGYPAWUPAPTQZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human PPAR gamma receptor using scintillation proximity assay (SPA)
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 482.96, ALogP 6.54, HBA 5, HBD 1, PSA 74.22, QED 0.33
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1cccc2ccccc12
InChIKey: RLESTJQOEHIBLM-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory concentration against protein kinase C-alpha using histone as substrate
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 397.43, ALogP 3.14, HBA 5, HBD 2, PSA 84.22, QED 0.51
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)CCC(C(=O)O)O2
InChIKey: DISPMSFQNOPWJO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 462.54, ALogP 6.06, HBA 5, HBD 1, PSA 74.22, QED 0.35
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCCOc1ccc2c(c1)CCC(C(=O)O)O2
InChIKey: GUMUZBIUUNEBAM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 476.57, ALogP 6.45, HBA 5, HBD 1, PSA 74.22, QED 0.3
Compound (SMILES): CCOCc1cc(=O)c(O)c(C(=O)O)o1
InChIKey: BYYSOMNIVKVLDR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory potency of compound in presence of Mn2+ ion against NS5B HCV polymerase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 214.17, ALogP 0.58, HBA 5, HBD 2, PSA 96.97, QED 0.76
Compound (SMILES): O=C(O)c1cc(=O)c(O)c(C(=O)O)o1
InChIKey: ZEGRKMXCOCRTCS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory potency of compound in presence of Mn2+ ion against NS5B HCV polymerase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 200.1, ALogP -0.26, HBA 5, HBD 3, PSA 125.04, QED 0.6
Compound (SMILES): CCOC(=O)c1cc(=O)c(O)c(C(=O)O)o1
InChIKey: MEUFIPDIZUSGJE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory potency of compound in presence of Mn2+ ion against NS5B HCV polymerase
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 228.16, ALogP 0.22, HBA 6, HBD 2, PSA 114.04, QED 0.71
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)CCC(C)(C(=O)O)O2
InChIKey: ZCMGKKCGIMLNEL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 476.57, ALogP 6.45, HBA 5, HBD 1, PSA 74.22, QED 0.32
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1
InChIKey: XXPXQEQOAZMUDD-HOTGVXAUSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in MDCK cells
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 311.38, ALogP 0.77, HBA 3, HBD 3, PSA 98.21, QED 0.7
Compound (SMILES): C/C(=N\N=C(\N)S)c1ccc(-c2ccccc2)cc1
InChIKey: XDGIFUBPAVQFCJ-GZTJUZNOSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 269.37, ALogP 3.32, HBA 2, HBD 2, PSA 50.74, QED 0.38
Compound (SMILES): C=CCc1ccc(OC)c(OC)c1
InChIKey: ZYEMGPIYFIJGTP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused PPARgamma LBD expressed in HepG2 cells after 20 hrs by luminescence assay
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 178.23, ALogP 2.43, HBA 2, HBD 0, PSA 18.46, QED 0.66
Compound (SMILES): CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1)S(=O)(=O)CCCC(F)(F)F
InChIKey: BMNFTWGABWKVKN-VANUSSGQSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived from cerebellar tissue of porcine.
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 618.65, ALogP 4.79, HBA 7, HBD 1, PSA 105.61, QED 0.32
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC
InChIKey: NZHGWWWHIYHZNX-CSKARUKUSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 327.34, ALogP 3.05, HBA 4, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): C/C(=N\OCC(O)CNC(C)(C)C)C1CC1
InChIKey: IYQDIWRBEQWANY-NTEUORMPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor determined as pA2 in guinea pig trachea
Measurement: Kd = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 228.34, ALogP 1.54, HBA 4, HBD 2, PSA 53.85, QED 0.54
Compound (SMILES): COc1ccc(/C=C/C(=O)O)cc1OC
InChIKey: HJBWJAPEBGSQPR-GQCTYLIASA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 208.21, ALogP 1.8, HBA 3, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1
InChIKey: RAUHMMADXJJVRP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by enzyme immunoassay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 328.43, ALogP 4.19, HBA 3, HBD 0, PSA 43.37, QED 0.84
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCN(c2ccccn2)CC1
InChIKey: KKPMYWNQZNRGIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 365.52, ALogP 4.11, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(CCNC2CCCc3c(OC)cccc32)CC1
InChIKey: FVDGLILSFMGSJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat hippocampus membranes using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 395.55, ALogP 3.49, HBA 5, HBD 1, PSA 36.97, QED 0.78
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCN(c2ccccc2)CC1
InChIKey: JGCUFOXBUYJGBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 364.53, ALogP 4.72, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1OCC(=O)NC1CC1)C1CCCCC1
InChIKey: QTRLBFOGRYRBHO-NZQKXSOJSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity was evaluated on serine protease plasma kallikrein.
Measurement: Ki = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 491.03, ALogP 2.51, HBA 5, HBD 3, PSA 113.76, QED 0.49
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)SCCCS1
InChIKey: SHDDOFYLDUCUGX-NHCUHLMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 446.72, ALogP 8, HBA 4, HBD 1, PSA 29.46, QED 0.35
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)Sc2ccccc2S1
InChIKey: ANYRPLTZNUMLQT-FGZHOGPDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 480.74, ALogP 9.02, HBA 4, HBD 1, PSA 29.46, QED 0.33
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)OCCO1
InChIKey: QPWFAMUJAQBGOG-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 400.56, ALogP 6.17, HBA 4, HBD 1, PSA 47.92, QED 0.46
Compound (SMILES): CN(C)CCCCCCN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1
InChIKey: ZTSNZIXPBUGZCP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatal membranes, using [3H]sulpiride as radioligand.
Measurement: Ki = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 400.99, ALogP 5.16, HBA 3, HBD 1, PSA 26.71, QED 0.62
Compound (SMILES): CCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1
InChIKey: SISHUQWGICPIJE-ZFWHIUCFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding assay performed using human Endothelin B receptor (hETB) expressed in chinese hamster ovary cells(CHO)
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 564.68, ALogP 4.25, HBA 7, HBD 1, PSA 105.61, QED 0.39
Compound (SMILES): CCCCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
InChIKey: PKBXRCQQXNGCNQ-MBMZGMDYSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Compound was tested by chromogenic assay for the inhibition of serine proteases like Porcine Elastase
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 533.71, ALogP 5.72, HBA 5, HBD 2, PSA 108.29, QED 0.21
Compound (SMILES): CCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
InChIKey: MXDAOEAHZKUMCQ-PMCHYTPCSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Compound was tested by chromogenic assay for the inhibition of serine proteases like Porcine Elastase
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 505.66, ALogP 4.94, HBA 5, HBD 2, PSA 108.29, QED 0.28
Compound (SMILES): CC(C)(C(=O)OC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)c1ccc(C#N)cc1)C(CCc1ccccc1)NC(=O)c1ccc(C#N)cc1
InChIKey: HQNCLEFIYXURJH-UHFFFAOYSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibitory activity against porcine pancreatic elastase (PPE)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 682.82, ALogP 6.71, HBA 7, HBD 2, PSA 149.15, QED 0.11
Compound (SMILES): CCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1
InChIKey: JVWVTPZZEHLARL-OFEZKSIWSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity to human ETB receptor transfected in CHO cell membrane assessed as inhibition constant incubated for 3 hrs by 125I-labelled ET-1 saturation binding assay
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 578.7, ALogP 4.64, HBA 7, HBD 1, PSA 105.61, QED 0.32
Compound (SMILES): CCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIKey: JSDNXNIANIQEHY-SKCDSABHSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Compound was tested by chromogenic assay for the inhibition of serine proteases like Porcine Elastase
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 491.63, ALogP 4.55, HBA 5, HBD 2, PSA 108.29, QED 0.32
Compound (SMILES): CCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)C
InChIKey: YELJXTHRNWGABT-QBHOUYDASA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Compound was tested by chromogenic assay for the inhibition of serine proteases like Human cathepsin G
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 519.69, ALogP 5.33, HBA 5, HBD 2, PSA 108.29, QED 0.26
Compound (SMILES): CCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCCC
InChIKey: PNWNVISGMUONQD-QBHOUYDASA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Compound was tested by chromogenic assay for the inhibition of serine proteases like Human cathepsin G
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 519.69, ALogP 5.33, HBA 5, HBD 2, PSA 108.29, QED 0.24
Compound (SMILES): CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1)S(=O)(=O)CCCCl
InChIKey: IPZKGERDMRMXJO-VANUSSGQSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding assay performed using human Endothelin B receptor (hETB) expressed in chinese hamster ovary cells(CHO)
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 585.09, ALogP 4.08, HBA 7, HBD 1, PSA 105.61, QED 0.35
Compound (SMILES): CCCCCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: LTTOQYQUAVKRPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]-5-HT from human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 288.43, ALogP 4.41, HBA 2, HBD 2, PSA 51.04, QED 0.64
Compound (SMILES): Fc1cc(F)cc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)c1
InChIKey: HCNUDUBKUTYRBU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for thrombin catalytic activity; no inhibition was observed
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 469.53, ALogP 5.62, HBA 6, HBD 0, PSA 50.97, QED 0.43
Compound (SMILES): CCCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1
InChIKey: WELUHUKTVXHVBY-ZPJFYFFZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived from cerebellar tissue of porcine.
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 592.73, ALogP 5.03, HBA 7, HBD 1, PSA 105.61, QED 0.29
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CCCC1
InChIKey: FONCHEGPDSYFCG-FGZHOGPDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 396.62, ALogP 7.79, HBA 2, HBD 1, PSA 29.46, QED 0.39
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3SCCS3)cc1OC2(C)C
InChIKey: VJHJNJPPFIIKQZ-ZIAGYGMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 348.53, ALogP 5.48, HBA 4, HBD 1, PSA 29.46, QED 0.68
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)SC(C)C(C)S1
InChIKey: DJOOJRWGFDDSJS-YKRCATHFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 460.75, ALogP 8.38, HBA 4, HBD 1, PSA 29.46, QED 0.34
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc4c(c3)C(C3CCCC3)=NCC4)ccc2c1
InChIKey: YWZCPTFDCKPYIP-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against porcine trypsin was determined.
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 410.52, ALogP 4.91, HBA 3, HBD 3, PSA 91.33, QED 0.42
Compound (SMILES): CCC1=CC2Cc3nc4cc(C)ccc4c(N)c3C(C1)C2
InChIKey: FWOPZBFHVIAVRG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (BChE) activity in human serum
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 278.4, ALogP 4.51, HBA 2, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1
InChIKey: OLVCFLKTBJRLHI-AXAPSJFSSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.51, ALogP -0.23, HBA 10, HBD 3, PSA 150.54, QED 0.37
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1CCCC2c1c[nH]c(C)n1
InChIKey: KARRRKRAFOPOBM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 319.43, ALogP 2.95, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CCS(=O)(=O)Nc1ccc2c(c1)C(c1c[nH]cn1)CCC2
InChIKey: BBMAPNYYKCUOGH-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards alpha-2A adrenergic receptor of human clone in radioligand binding assay
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 305.4, ALogP 2.64, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CC(C)CC1NCCc2ccc(NC(=O)c3ccc4cc(C(=N)N)ccc4c3)cc21
InChIKey: GQMKJIVMMQHGLX-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against porcine trypsin was determined.
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 400.53, ALogP 4.61, HBA 3, HBD 4, PSA 91, QED 0.37
Compound (SMILES): C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Br)cc2)CS1
InChIKey: WOIMZSMDPIJLFO-GFCCVEGCSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 481.4, ALogP 2.74, HBA 6, HBD 2, PSA 99.99, QED 0.69
Compound (SMILES): Cn1cncc1C1CCCc2c(NS(C)(=O)=O)cccc21
InChIKey: PQVVWVQIVVAYBK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 305.4, ALogP 2.26, HBA 4, HBD 1, PSA 63.99, QED 0.95
Compound (SMILES): Cn1cnc(C2CCCc3c(NS(C)(=O)=O)cccc32)c1
InChIKey: LYWFNHZAKZKEFI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Agonist activity at alpha1A adrenoreceptor in Oryctolagus cuniculus (rabbit) urethra
Measurement: EC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 305.4, ALogP 2.26, HBA 4, HBD 1, PSA 63.99, QED 0.95
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: JJTWETADXAELLS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 450.97, ALogP 3.02, HBA 6, HBD 2, PSA 99.99, QED 0.73
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: JOKZNFFZUNYVMR-SFHVURJKSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: In Vitro inhibitory activity against the catalytic domain of the matrix metalloprotease-12
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 465, ALogP 3.27, HBA 6, HBD 2, PSA 99.99, QED 0.68
Compound (SMILES): Cc1ccc(C2=NN=C(NC(=O)[C@H](C)NS(=O)(=O)c3ccccc3)SC2)cc1
InChIKey: PDKBAEDNMKVROV-AWEZNQCLSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: In Vitro inhibitory activity against the catalytic domain of the matrix metalloprotease-12
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 416.53, ALogP 2.29, HBA 6, HBD 2, PSA 99.99, QED 0.78
Compound (SMILES): CC(C)Oc1cc(NC(=O)c2ccc3cc(C(=N)N)ccc3c2)cc(OC2CCCC2)c1
InChIKey: GKFHRQMCFNIZHA-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against porcine trypsin was determined.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 431.54, ALogP 5.48, HBA 4, HBD 3, PSA 97.43, QED 0.34
Compound (SMILES): CC(C)Oc1cc(NC(=O)c2ccc3cc(C(=N)N)ccc3c2)cc(OC(C)C)c1
InChIKey: DXFJLEXWZBCHSJ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against porcine trypsin was determined.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 405.5, ALogP 4.95, HBA 4, HBD 3, PSA 97.43, QED 0.38
Compound (SMILES): COc1cc(NC(=O)c2ccc3cc(C(=N)N)ccc3c2)cc(OC)c1
InChIKey: YXHVOZMIQPUFGH-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of recombinant tPA using H-D-Ile-Pro-Arg-pNA.2HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 > 62000 nM (pChEMBL 4.208000183105469)
Descriptors: MW 349.39, ALogP 3.39, HBA 4, HBD 3, PSA 97.43, QED 0.49
Compound (SMILES): CC1=CC2Cc3nc4ccccc4c(N)c3C(C1)C2
InChIKey: NQPUWKFWGHITSP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 250.34, ALogP 3.81, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: KFULDVUYUMOVAX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 25 mins by HTFR assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 376.46, ALogP 5.74, HBA 4, HBD 2, PSA 53.6, QED 0.44
Compound (SMILES): CC1=C[C@@H]2Cc3nc4cc(F)ccc4c(N)c3[C@H](C1)C2
InChIKey: CPGLYAIYMGVIIO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Antagonist activity at Acetylcholinesterase in Sprague-Dawley rat phrenic nerve-hemidiaphragm assessed as reversal of d-tubocurarine induced neuromuscular blockade after 15 mins
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 268.33, ALogP 3.95, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(C#N)cc2)CS1
InChIKey: IIABJCHWKFZJBK-ZDUSSCGKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 427.51, ALogP 1.85, HBA 7, HBD 2, PSA 123.78, QED 0.75
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Br)cc2)CS1
InChIKey: WOIMZSMDPIJLFO-LBPRGKRZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: In Vitro inhibitory activity against the catalytic domain of the matrix metalloprotease-12
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 481.4, ALogP 2.74, HBA 6, HBD 2, PSA 99.99, QED 0.69
Compound (SMILES): Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1
InChIKey: NGBFQHCMQULJNZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 348.43, ALogP 2.53, HBA 5, HBD 3, PSA 100.19, QED 0.77
Compound (SMILES): C=C1CCC[C@H]2[C@](C)(CCC3=CCC(C4=CC(=O)OC4O)OC3)[C@H](C)CC[C@]12C
InChIKey: CVAZWHZRZNYCOV-ILKJNQADSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Apis mellifera
UniProt: P00630
Assay: Inhibition of bee venom group3 sPLA2 at 10 uM by liquid scintillation counting
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.56, ALogP 5.08, HBA 4, HBD 1, PSA 55.76, QED 0.53
Compound (SMILES): CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12
InChIKey: BQXQGZPYHWWCEB-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) GTPase activity by malachite green assay
Measurement: IC50 = 79700 nM (pChEMBL 4.099999904632568)
Descriptors: MW 298.39, ALogP 3.06, HBA 3, HBD 3, PSA 57.28, QED 0.66
Compound (SMILES): CCC1=CC2Cc3nc4ccccc4c(N)c3C(C1)C2
InChIKey: RNTAEWUQJLKDIO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (BChE) activity in human serum
Measurement: IC50 = 63.3 nM (pChEMBL 7.199999809265137)
Descriptors: MW 264.37, ALogP 4.2, HBA 2, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): C=C1OC(=O)C(C(=O)CCCCCCCCCCCCCCC)=C1O
InChIKey: AHTDOSYUWQFCFI-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of 6-His-N-terminal tagged human CDC-25B isoform 3 catalytic domain expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 350.5, ALogP 5.92, HBA 4, HBD 1, PSA 63.6, QED 0.23
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc4c(c3)C(C3CCCC3)NCC4)ccc2c1
InChIKey: KORAEYDOYHOKIN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against porcine trypsin was determined.
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 412.54, ALogP 4.75, HBA 3, HBD 4, PSA 91, QED 0.37
Compound (SMILES): CS(=O)(=O)Nc1cccc2c1CCCCC2c1c[nH]cn1
InChIKey: ITBAOQCXPVCRHN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Agonist activity at alpha1A adrenoreceptor in Oryctolagus cuniculus (rabbit) urethra
Measurement: EC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 305.4, ALogP 2.64, HBA 3, HBD 2, PSA 74.85, QED 0.86
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1CCC2c1c[nH]cn1
InChIKey: PIXGULLHGNRWSP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in radioligand binding assay
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 291.38, ALogP 2.25, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CCS(=O)(=O)Nc1cccc(Cc2c[nH]cn2)c1C
InChIKey: HZHOPJIZCQDHMZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 279.37, ALogP 2.07, HBA 3, HBD 2, PSA 74.85, QED 0.88
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC(C)=O)c2c(c1)OC(C)(C)c1ccc(C(=O)O)cc1-2
InChIKey: OZYPBNOVYCOQTG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Effective concentration for inhibition of Cannabinoid receptor 1-mediated adenylyl cyclase activity using African green monkey (COS-7) cells transfected with the cDNA of rat CB1 receptor
Measurement: EC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 438.56, ALogP 6.85, HBA 4, HBD 1, PSA 72.83, QED 0.28
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(C(=O)O)cc1-2
InChIKey: COQODEDNXXUZIM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Effective concentration for inhibition of Cannabinoid receptor 1-mediated adenylyl cyclase activity using African green monkey (COS-7) cells transfected with the cDNA of rat CB1 receptor
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 396.53, ALogP 6.63, HBA 3, HBD 2, PSA 66.76, QED 0.52
Compound (SMILES): CCS(=O)(=O)Nc1cccc(Cc2c[nH]cn2)c1
InChIKey: ROUIPNDCVDWYEH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Effective concentration in vitro against rabbit urethra Alpha-1A adrenergic receptor
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 265.34, ALogP 1.76, HBA 3, HBD 2, PSA 74.85, QED 0.86
Compound (SMILES): CN1CCc2cc(Br)c(O)cc2C(c2ccccc2)C1
InChIKey: XFTVOHWWEQGXLS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against dopamine receptor D2 by using [3H]spiperone as radioligand in caudate-putamen of monkey
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 332.24, ALogP 3.77, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCCN(CCc1ccccc1)C1CCc2c(O)cccc2C1
InChIKey: DEYFWGXTPWNADC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D3 expressed on CHO K-1 cells.
Measurement: Ki = 3.37 nM (pChEMBL 8.470000267028809)
Descriptors: MW 309.45, ALogP 4.2, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CS(=O)(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: FTWWLMPVXHMPNP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 291.38, ALogP 2.25, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=CC21
InChIKey: MTNZVBITSPXYGO-GFOWMXPYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Effective concentration for inhibition of Cannabinoid receptor 1-mediated adenylyl cyclase activity using African green monkey (COS-7) cells transfected with the cDNA of rat CB1 receptor
Measurement: EC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 370.58, ALogP 7.25, HBA 2, HBD 1, PSA 29.46, QED 0.42
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)CC21
InChIKey: LOUSQMWLMDHRIK-ZYMOGRSISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Effective concentration for inhibition of Cannabinoid receptor 1-mediated adenylyl cyclase activity using African green monkey (COS-7) cells transfected with the cDNA of rat CB1 receptor
Measurement: EC50 = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 330.47, ALogP 4.71, HBA 3, HBD 2, PSA 49.69, QED 0.61
Compound (SMILES): COc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C
InChIKey: UPVFFMLTSPBEBW-TWHHPHDDSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]ATRA binding to Retinoic acid receptor RAR alpha
Measurement: Ki = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 368.52, ALogP 6.03, HBA 2, HBD 1, PSA 46.53, QED 0.51
Compound (SMILES): Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: YBZJNASHMOQSEV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of bovine clone in radioligand binding assay
Measurement: Ki = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 213.28, ALogP 2.46, HBA 2, HBD 2, PSA 54.7, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CC2CC(=O)c3ccsc3C2)CC1
InChIKey: GFOUFGCPXBMGCF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 356.49, ALogP 3.32, HBA 5, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): O=C(CCCN1CCN(CC2CC(=O)c3ccsc3C2)CC1)c1ccc(F)cc1
InChIKey: LGAZBHZJAUYBTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.55, ALogP 3.91, HBA 5, HBD 0, PSA 40.62, QED 0.64
Compound (SMILES): CC(C)C1NCCc2ccc(NC(=O)c3ccc4cc(C(=N)N)ccc4c3)cc21
InChIKey: DARQQJKHXPXSRO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against porcine trypsin was determined.
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 386.5, ALogP 4.22, HBA 3, HBD 4, PSA 91, QED 0.4
Compound (SMILES): CC(C)C1=NCCc2ccc(NC(=O)c3ccc4cc(C(=N)N)ccc4c3)cc21
InChIKey: XRHANBWAKSYPEN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against porcine trypsin was determined.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 384.48, ALogP 4.38, HBA 3, HBD 3, PSA 91.33, QED 0.46
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)C(C)NC(=O)c1ccc(-c2cccc(CN)c2)cc1
InChIKey: XFKVLKLCLYJKNF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity on Thrombin
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 458.56, ALogP 3.25, HBA 5, HBD 4, PSA 131.29, QED 0.22
Compound (SMILES): COC(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: QBGRLRJVZIAFPH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in radioligand binding assay
Measurement: Ki = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 271.32, ALogP 3.06, HBA 3, HBD 2, PSA 67.01, QED 0.88
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2sccc21
InChIKey: UUWNMTNBWJAYKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Negative log concentration of antagonist on 5-hydroxytryptamine 2A receptor in rat thoracic aorta
Measurement: Kd = 0.7413 nM (pChEMBL 9.130000114440918)
Descriptors: MW 384.48, ALogP 4.65, HBA 5, HBD 0, PSA 46.34, QED 0.66
Compound (SMILES): O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2sccc21
InChIKey: KOJOODSKKCAJQB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Kinetic inhibition constant evaluated by measuring serotonergic activity
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 371.48, ALogP 4.23, HBA 4, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): CS(=O)(=O)Nc1c(O)ccc2c1CCCC2c1c[nH]cn1
InChIKey: RMRXQQJMELOBDK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 307.38, ALogP 1.96, HBA 4, HBD 3, PSA 95.08, QED 0.76
Compound (SMILES): CCCCCC(P(=O)(O)O)P(=O)(O)O
InChIKey: HOWTZHBAEIAYRZ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of Trypanosoma cruzi farnesyl pyrophosphate synthase
Measurement: IC50 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 246.14, ALogP 1.25, HBA 2, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: MSOUIIHPMJCUNI-LJAQVGFWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as diclofenac alpha'-hydroxylation
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 624.71, ALogP 6.56, HBA 7, HBD 3, PSA 104.21, QED 0.14
Compound (SMILES): CC(C)S(=O)(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: NAUFGSSPDIYNFP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Agonist activity at alpha1B adrenoreceptor in Rattus norvegicus (rat) spleen
Measurement: EC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.43, ALogP 3.03, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: COHUUYPEYRMWTH-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 47700 nM (pChEMBL 4.320000171661377)
Descriptors: MW 304.22, ALogP 1.74, HBA 3, HBD 5, PSA 135.29, QED 0.32
Compound (SMILES): N#Cc1ccc2cc(NC(=O)c3ccccc3)ccc2c1
InChIKey: JSQZSRPBQIAKNZ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against porcine trypsin was determined.
Measurement: Ki = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 272.31, ALogP 3.96, HBA 2, HBD 1, PSA 52.89, QED 0.77
Compound (SMILES): CCCOc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C
InChIKey: HNODNXQAYXJFMQ-LQUSFLDPSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]ATRA binding to Retinoic acid receptor RAR alpha
Measurement: Ki = 1791 nM (pChEMBL 5.75)
Descriptors: MW 396.57, ALogP 6.81, HBA 2, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): O=S(=O)(Nc1cccc2c1CCCC2c1c[nH]cn1)C1CC1
InChIKey: UVQRVHVFXJDEEN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Agonist activity at alpha1A adrenoreceptor in Oryctolagus cuniculus (rabbit) urethra
Measurement: EC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 317.41, ALogP 2.78, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)oc(=O)c1ccc(C)cc12
InChIKey: WFUIRMQOOAUKII-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to Cannabinoid receptor 2 using African green monkey (COS-7) cells Chinese hamster ovary(CHO) cells transfected with the cDNA of human CB2
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 352.47, ALogP 6.21, HBA 3, HBD 1, PSA 50.44, QED 0.33
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: WREHREIPYKSRLY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Effective concentration for inhibition of Cannabinoid receptor 1-mediated adenylyl cyclase activity using African green monkey (COS-7) cells transfected with the cDNA of rat CB1 receptor
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 366.55, ALogP 7.24, HBA 2, HBD 1, PSA 29.46, QED 0.55
Compound (SMILES): CCOc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C
InChIKey: FBMOYGVRPZARPX-SFTNPHNRSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]ATRA binding to Retinoic acid receptor RAR alpha
Measurement: Ki = 2582 nM (pChEMBL 5.590000152587891)
Descriptors: MW 382.54, ALogP 6.42, HBA 2, HBD 1, PSA 46.53, QED 0.46
Compound (SMILES): O=C(Nc1cccc2c1CCCC2c1c[nH]cn1)C(F)(F)F
InChIKey: WNIQCRWLPXLGQD-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards alpha-2A adrenergic receptor of human clone in radioligand binding assay
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 309.29, ALogP 3.38, HBA 2, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): CC(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: SXPWQXVCFMMCEE-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards alpha-2A adrenergic receptor of human clone in radioligand binding assay
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 255.32, ALogP 2.84, HBA 2, HBD 2, PSA 57.78, QED 0.87
Compound (SMILES): Cc1ccc(C2=NN=C(NC(=O)[C@@H](C)NS(=O)(=O)c3ccccc3)SC2)cc1
InChIKey: PDKBAEDNMKVROV-CQSZACIVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 416.53, ALogP 2.29, HBA 6, HBD 2, PSA 99.99, QED 0.78
Compound (SMILES): O=C1c2ccsc2CCC1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: YXDUNIOKKMVMKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 398.5, ALogP 5.04, HBA 5, HBD 0, PSA 46.34, QED 0.62
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCC2CCc3sccc3C2=O)CC1
InChIKey: AJNQCCIFRZGSQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 385.5, ALogP 4.62, HBA 4, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): CCCS(=O)(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: LGWOIOZYYPNONA-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 319.43, ALogP 3.03, HBA 3, HBD 2, PSA 74.85, QED 0.89
Compound (SMILES): COc1ccc(C2=NN=C(NC(=O)[C@H](C)NS(=O)(=O)c3ccccc3)SC2)cc1
InChIKey: VTRJTXRAOIMSTL-ZDUSSCGKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 432.53, ALogP 1.99, HBA 7, HBD 2, PSA 109.22, QED 0.73
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(C23CC4CC(CC(C4)C2)C3)CS1
InChIKey: MBSMJAHZPVXQCK-HIGJEIRPSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: In Vitro inhibitory activity against the catalytic domain of the matrix metalloprotease-12
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 460.63, ALogP 3.14, HBA 6, HBD 2, PSA 99.99, QED 0.7
Compound (SMILES): O=S(=O)(CC(F)(F)F)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: ZTIJSDAZRCWHKE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha1A adrenoreceptor in Rattus norvegicus (rat) submaxillary gland by radioligand displacement assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 359.37, ALogP 3.18, HBA 3, HBD 2, PSA 74.85, QED 0.88
Compound (SMILES): CN(c1cccc2c1CCCC2c1c[nH]cn1)S(C)(=O)=O
InChIKey: FVFGLHKVXSNGFR-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards alpha-2A adrenergic receptor of human clone in radioligand binding assay
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 305.4, ALogP 2.27, HBA 3, HBD 1, PSA 66.06, QED 0.95
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc(CO)cc3)ccc2c1
InChIKey: DDKWYWKPXNAXSP-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against porcine trypsin was determined.
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 319.36, ALogP 2.87, HBA 3, HBD 4, PSA 99.2, QED 0.44
Compound (SMILES): CCC1CNCc2ccc(NC(=O)c3ccc4cc(C(=N)N)ccc4c3)cc21
InChIKey: LVNMYQLXKMSQTG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against porcine trypsin was determined.
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 372.47, ALogP 3.97, HBA 3, HBD 4, PSA 91, QED 0.41
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc4c(c3)CCNC4)ccc2c1
InChIKey: RCWPAPFNFNQLML-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against porcine trypsin was determined.
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 344.42, ALogP 3.02, HBA 3, HBD 4, PSA 91, QED 0.43
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(F)cc2)CS1
InChIKey: LEDMBBYIVRLZAS-LBPRGKRZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 420.49, ALogP 2.12, HBA 6, HBD 2, PSA 99.99, QED 0.77
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc(CN)cc3)ccc2c1
InChIKey: NLBDETRVUYOIHQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against porcine trypsin was determined.
Measurement: Ki = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 318.38, ALogP 2.83, HBA 3, HBD 4, PSA 104.99, QED 0.44
Compound (SMILES): C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(F)cc2)CS1
InChIKey: LEDMBBYIVRLZAS-GFCCVEGCSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 420.49, ALogP 2.12, HBA 6, HBD 2, PSA 99.99, QED 0.77