lovingscience/chembl-v37-raw-activities huggingface dataset:
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 Mg2+ ion against NS5B HCV polymerase
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
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 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 476.57, ALogP 6.45, HBA 5, HBD 1, PSA 74.22, QED 0.32
Compound (SMILES): CCC[C@@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: MWGRXFWGMDSMNI-UKRRQHHQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high-affinity uptake of [3H]dopamine at dopamine transporter into rat striatal nerve endings (synaptosomes)
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 251.8, ALogP 4.18, HBA 1, HBD 0, PSA 3.24, QED 0.78
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: Activation of human PEPT1 expressed in MDCK cells
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
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: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain2 from Plasmodium falciparum
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 269.37, ALogP 3.32, HBA 2, HBD 2, PSA 50.74, QED 0.38
Compound (SMILES): COc1cc(C2C(Cl)C(=O)N2NC(=O)c2ccccc2O)cc(OC)c1OC
InChIKey: CWANEKNGPVYVPP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration as 50% inhibition of HIV-1 integrase enzyme at strand transfer stage of DNA integration.
Measurement: IC50 = 73700 nM (pChEMBL 4.130000114440918)
Descriptors: MW 406.82, ALogP 2.25, HBA 6, HBD 2, PSA 97.33, QED 0.56
Compound (SMILES): CCCCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: ABZFRCOSCWYNAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro affinity human cloned 5-hydroxytryptamine 1D receptor alpha by [3H]5-HT displacement.
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 330.52, ALogP 5.58, HBA 2, HBD 2, PSA 51.04, QED 0.47
Compound (SMILES): C=CCc1ccc(OC)c(OC)c1
InChIKey: ZYEMGPIYFIJGTP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused PPARalpha LBD expressed in HepG2 cells after 20 hrs by luminescence assay
Measurement: EC50 = 46500 nM (pChEMBL 4.329999923706055)
Descriptors: MW 178.23, ALogP 2.43, HBA 2, HBD 0, PSA 18.46, QED 0.66
Compound (SMILES): CCCCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: IQJYJYJSBZHZMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro affinity human cloned 5-hydroxytryptamine 1D receptor alpha by [3H]5-HT displacement.
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 274.41, ALogP 4.02, HBA 2, HBD 2, PSA 51.04, QED 0.68
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1ccc(Cl)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)C
InChIKey: CEAPFFUQHMTSLR-XHEPKHHKSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory concentration against Human pancreatic Serine protease chymotrypsin
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 887.28
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1ccc(C(F)(F)F)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)C
InChIKey: IBYLOUOEHHNLIS-VJVHPBAHSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory concentration against Human pancreatic Serine protease chymotrypsin
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 920.83
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-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived from MMQ cells of rodent.
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 618.65, ALogP 4.79, HBA 7, HBD 1, PSA 105.61, QED 0.32
Compound (SMILES): C[N+]1(C)C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2
InChIKey: KVDHVTQKKLVMJD-UHFFFAOYSA-O
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Effective concentration that causes inhibition of alpha-7 nAChR, was determined. Values are expressed as EC50 +/- SEM.
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 299.39, ALogP 3.09, HBA 2, HBD 1, PSA 42.09, QED 0.68
Compound (SMILES): NCCc1c[nH]c2ccc(OCCCCC3CCCCC3)cc12
InChIKey: OLAXNDRKNPEFSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro affinity human cloned 5-hydroxytryptamine 1D receptor alpha by [3H]5-HT displacement.
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 314.47, ALogP 4.8, HBA 2, HBD 2, PSA 51.04, QED 0.69
Compound (SMILES): CC(=O)c1ccc2[nH]cc(CCN)c2c1
InChIKey: RAUGYAOLAMRLLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards 5-hydroxytryptamine 1D receptor was determined in calf striatum homogenate
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 202.26, ALogP 1.87, HBA 2, HBD 2, PSA 58.88, QED 0.75
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC
InChIKey: NZHGWWWHIYHZNX-CSKARUKUSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 327.34, ALogP 3.05, HBA 4, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): COc1cc(/C=C/C(=O)O)cc(OC)c1O
InChIKey: PCMORTLOPMLEFB-ONEGZZNKSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin)
Measurement: AC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 224.21, ALogP 1.51, HBA 4, HBD 2, PSA 75.99, QED 0.76
Compound (SMILES): C/C(=N\OCC(O)CNC(C)(C)C)C1CC1
InChIKey: IYQDIWRBEQWANY-NTEUORMPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor determined as pA2 in guinea pig atria
Measurement: Kd = 95.5 nM (pChEMBL 7.019999980926514)
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 = 35481.3 nM (pChEMBL 4.449999809265137)
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: In vitro inhibition of prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 328.43, ALogP 4.19, HBA 3, HBD 0, PSA 43.37, QED 0.84
Compound (SMILES): Oc1cc2c(cc1Cl)CCN1CCc3ccccc3C21
InChIKey: DHNFZLUQSVLKHW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 285.77, ALogP 3.55, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): Fc1ccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)cc1F
InChIKey: IPOWGBIGVUKGCJ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]SFFLRR-NH2 from human thrombin receptor PAR-1
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 469.53, ALogP 5.62, HBA 6, HBD 0, PSA 50.97, QED 0.43
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)cc2)n2cnnc2)cc1
InChIKey: WEXGHQDVDVWOIU-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: In vitro inhibition of [6,7-3H]E1S binding to steroid sulfatase in JEG-3 human placental carcinoma cells
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 370.39, ALogP 1.2, HBA 8, HBD 1, PSA 127.13, QED 0.69
Compound (SMILES): O=C(OC1CN2CCC1CC2)c1c[nH]c2ccccc12
InChIKey: VUADLQGWANQBFT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Effective concentration that causes inhibition of alpha-7 nAChR, was determined. Values are expressed as EC50 +/- SEM.
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 270.33, ALogP 2.42, HBA 3, HBD 1, PSA 45.33, QED 0.85
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCN(c2ccccn2)CC1
InChIKey: KKPMYWNQZNRGIK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity measured on sigma opioid receptor using [3H]DTG as radioligand
Measurement: IC50 = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 365.52, ALogP 4.11, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): Ic1ccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)cc1
InChIKey: ZKCCJVNFEIZVCL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]SFFLRR-NH2 from human thrombin receptor PAR-1
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 559.45, ALogP 5.95, HBA 6, HBD 0, PSA 50.97, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(CCNC2CCCc3c(OC)cccc32)CC1
InChIKey: FVDGLILSFMGSJG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity measured on sigma opioid receptor using [3H]DTG as radioligand
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 395.55, ALogP 3.49, HBA 5, HBD 1, PSA 36.97, QED 0.78
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1ccc(C(C)(C)C)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)C
InChIKey: RJVIUDPSQFFUFS-OBJZOYJSSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory concentration against Human pancreatic Chymotrypsin
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 908.94
Compound (SMILES): COc1ccc(CC[C@H](NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1
InChIKey: RMVRFXPWQGESLH-NGLJXFLDSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory concentration against Human pancreatic Chymotrypsin
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 882.86
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCN(c2ccccc2)CC1
InChIKey: JGCUFOXBUYJGBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor was evaluated using [3H]- ketanserin as radioligand
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 364.53, ALogP 4.72, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1ccc(C2CCCCC2)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)C
InChIKey: BIOAIESFQROFGZ-GQDBRDKRSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory concentration against Human pancreatic Chymotrypsin
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 934.98
Compound (SMILES): CC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: WPOOMCSSVQWZRO-RCXOJNRVSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory concentration against Human pancreatic Serine protease chymotrypsin
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 776.74
Compound (SMILES): CC(C)CCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: JZVSRWWEEWIYSH-OZILHEDHSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory concentration against Human pancreatic Serine protease chymotrypsin
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 832.85
Compound (SMILES): N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1OCC(=O)NC1CC1)C1CCCCC1
InChIKey: QTRLBFOGRYRBHO-NZQKXSOJSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity was evaluated on serine protease TPA.
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 56.9 nM (pChEMBL 7.25)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Compound was tested for its binding affinity against mouse spleen Cannabinoid receptor 2 using [3H]CP-55940 as radioligand
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
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(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1 from rat striatal membranes using [3H]-SCH- 23390 as radioligand.
Measurement: Ki = 49.3 nM (pChEMBL 7.309999942779541)
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-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding assay performed using human Endothelin A receptor (hETA) expressed in chinese hamster ovary cells(CHO).
Measurement: IC50 = 0.044 nM (pChEMBL 10.359999656677246)
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: 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 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 533.71, ALogP 5.72, HBA 5, HBD 2, PSA 108.29, QED 0.21
Compound (SMILES): C/C(=N\N=C(\N)S)c1ccc(Nc2ccccc2)cc1
InChIKey: UYRRWIXEEYODEH-WOJGMQOQSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain2 from Plasmodium falciparum
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 284.39, ALogP 3.4, HBA 3, HBD 3, PSA 62.77, QED 0.35
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: 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 = 8.4 nM (pChEMBL 8.079999923706055)
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: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G (h-CG)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
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-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to human ETA receptor transfected in CHO cell membrane assessed as inhibition constant incubated for 3 hrs by 125I-labelled ET-1 saturation binding assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
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: 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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 491.63, ALogP 4.55, HBA 5, HBD 2, PSA 108.29, QED 0.32
Compound (SMILES): CCC(=O)Oc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: RLCMLPDHGFXRGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards 5-hydroxytryptamine 1D receptor was determined in calf striatum homogenate
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 260.34, ALogP 2.59, HBA 3, HBD 1, PSA 45.33, QED 0.66
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: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was tested by chromogenic assay for the inhibition of human Serine protease chymase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was tested by chromogenic assay for the inhibition of human Serine protease chymase
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
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-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding assay performed using human Endothelin A receptor (hETA) expressed in chinese hamster ovary cells(CHO).
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 585.09, ALogP 4.08, HBA 7, HBD 1, PSA 105.61, QED 0.35
Compound (SMILES): CC(C)(C)CCCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: BWGQNOPSHAYCQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro affinity human cloned 5-hydroxytryptamine 1D receptor alpha by [3H]5-HT displacement.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 316.49, ALogP 5.04, HBA 2, HBD 2, PSA 51.04, QED 0.64
Compound (SMILES): CC(C)CCCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: LGZWLUXHZSSNTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro affinity human cloned 5-hydroxytryptamine 1D receptor alpha by [3H]5-HT displacement.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 302.46, ALogP 4.65, HBA 2, HBD 2, PSA 51.04, QED 0.63
Compound (SMILES): CCCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: OZXRKATVLURSDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro affinity human cloned 5-hydroxytryptamine 1D receptor alpha by [3H]5-HT displacement.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 316.49, ALogP 5.19, HBA 2, HBD 2, PSA 51.04, QED 0.53
Compound (SMILES): CCCCCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: LTTOQYQUAVKRPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro affinity at human cloned 5-hydroxytryptamine 1A receptor by [3H]8-OH-DPAT displacement.
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 288.43, ALogP 4.41, HBA 2, HBD 2, PSA 51.04, QED 0.64
Compound (SMILES): COc1cc(OC)cc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)c1
InChIKey: VUFIJMCVOSKJJY-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]SFFLRR-NH2 from human thrombin receptor PAR-1
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 493.6, ALogP 5.36, HBA 8, HBD 0, PSA 69.43, QED 0.37
Compound (SMILES): Fc1cc(F)cc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)c1
InChIKey: HCNUDUBKUTYRBU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]SFFLRR-NH2 from human thrombin receptor PAR-1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 469.53, ALogP 5.62, HBA 6, HBD 0, PSA 50.97, QED 0.43
Compound (SMILES): CN1CCc2ccc(O)cc2C1c1ccccc1
InChIKey: PEUDHTAWXOYHKH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 239.32, ALogP 2.97, HBA 2, HBD 1, PSA 23.47, QED 0.83
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-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived from MMQ cells of rodent.
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 592.73, ALogP 5.03, HBA 7, HBD 1, PSA 105.61, QED 0.29
Compound (SMILES): CCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: NCBRBANXBGKQFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro affinity human cloned 5-hydroxytryptamine 1D receptor alpha by [3H]5-HT displacement.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 246.35, ALogP 3.24, HBA 2, HBD 2, PSA 51.04, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)cc1OC
InChIKey: DDRMGODWPHQLKJ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]SFFLRR-NH2 from human thrombin receptor PAR-1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 493.6, ALogP 5.36, HBA 8, HBD 0, PSA 69.43, QED 0.37
Compound (SMILES): CCCCCCCCCOc1ccc2[nH]cc(CCNCCCC)c2c1
InChIKey: LLJYSJYQCDMRRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro affinity human cloned 5-hydroxytryptamine 1D receptor alpha by [3H]5-HT displacement.
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 358.57, ALogP 6.23, HBA 2, HBD 2, PSA 37.05, QED 0.37
Compound (SMILES): CCCCCCCCCOc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: FKSQXJSCAIVTKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro affinity human cloned 5-hydroxytryptamine 1D receptor alpha by [3H]5-HT displacement.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 330.52, ALogP 5.4, HBA 2, HBD 1, PSA 28.26, QED 0.53
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 460.75, ALogP 8.38, HBA 4, HBD 1, PSA 29.46, QED 0.34
Compound (SMILES): N#Cc1cccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)c1
InChIKey: YRLQVFCFBBQNNQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]SFFLRR-NH2 from human thrombin receptor PAR-1
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 458.56, ALogP 5.21, HBA 7, HBD 0, PSA 74.76, QED 0.46
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc4c(c3)C(C3CCCC3)=NCC4)ccc2c1
InChIKey: YWZCPTFDCKPYIP-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity towards human Tissue type plasminogen activator.
Measurement: Ki = 3130 nM (pChEMBL 5.5)
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: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
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: 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 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-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 = 794.33 nM (pChEMBL 6.099999904632568)
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-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 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 305.4, ALogP 2.64, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1COC2c1c[nH]cn1
InChIKey: DSOVLEVYNSGXBQ-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 < 10000 nM (pChEMBL 5)
Descriptors: MW 293.35, ALogP 1.79, HBA 4, HBD 2, PSA 84.08, QED 0.9
Compound (SMILES): CC(C)CC1NCCc2ccc(NC(=O)c3ccc4cc(C(=N)N)ccc4c3)cc21
InChIKey: GQMKJIVMMQHGLX-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity towards human Tissue type plasminogen activator.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against matrix metalloprotease-8
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
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: Binding affinity to alpha1A adrenoreceptor in Rattus norvegicus (rat) submaxillary gland by radioligand displacement 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-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 = 1047.13 nM (pChEMBL 5.980000019073486)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against matrix metalloprotease-8
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
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: 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 416.53, ALogP 2.29, HBA 6, HBD 2, PSA 99.99, QED 0.78
Compound (SMILES): COc1cccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)c1
InChIKey: DIDXZHCJRXLXDW-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]SFFLRR-NH2 from human thrombin receptor PAR-1
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 463.58, ALogP 5.35, HBA 7, HBD 0, PSA 60.2, QED 0.42
Compound (SMILES): Cc1ccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)cc1
InChIKey: CDYMXRUWHVBUKR-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]SFFLRR-NH2 from human thrombin receptor PAR-1
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 447.58, ALogP 5.65, HBA 6, HBD 0, PSA 50.97, QED 0.44
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1SCCC2c1c[nH]cn1
InChIKey: WTPIZXNIDXYOFA-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 < 10000 nM (pChEMBL 5)
Descriptors: MW 323.44, ALogP 2.8, HBA 4, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CC(C)Oc1cc(NC(=O)c2ccc3cc(C(=N)N)ccc3c2)cc(OC2CCCC2)c1
InChIKey: GKFHRQMCFNIZHA-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity towards human Tissue type plasminogen activator.
Measurement: Ki = 844 nM (pChEMBL 6.070000171661377)
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: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity towards human Tissue type plasminogen activator.
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasma plasmin using pyroGlu-Pro-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 349.39, ALogP 3.39, HBA 4, HBD 3, PSA 97.43, QED 0.49
Compound (SMILES): CS(=O)(=O)Nc1cccc2c1CCCC2C1=NCCN1
InChIKey: LKFPATSTESMUII-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 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 293.39, ALogP 1.48, HBA 4, HBD 2, PSA 70.56, QED 0.89
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1CCCC2CNC
InChIKey: IPANLOHNIGPZNM-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 < 10000 nM (pChEMBL 5)
Descriptors: MW 282.41, ALogP 2.09, HBA 3, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1CCCC2CN
InChIKey: UCGABONFPJXISK-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 < 10000 nM (pChEMBL 5)
Descriptors: MW 268.38, ALogP 1.83, HBA 3, HBD 2, PSA 72.19, QED 0.87
Compound (SMILES): CC1=CC2Cc3nc4ccccc4c(N)c3C(C1)C2
InChIKey: NQPUWKFWGHITSP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (BChE) activity in human serum
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
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 L858R mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 15 mins by HTFR assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
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), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte acetylcholinesterase using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 3.49 nM (pChEMBL 8.460000038146973)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against matrix metalloprotease-8
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
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: 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 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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
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, membrane associated (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14423
Assay: Inhibition of rat air pouch group2 sPLA2 at 10 uM by liquid scintillation counting
Measurement: IC50 = 36900 nM (pChEMBL 4.429999828338623)
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: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP-12177 from human beta2-adrenergic receptor expressed in CHO cells after 60 mins by radioligand competition binding assay
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 298.39, ALogP 3.06, HBA 3, HBD 3, PSA 57.28, QED 0.66
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)c1
InChIKey: SUTYVKBDMFTKBS-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]SFFLRR-NH2 from human thrombin receptor PAR-1
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 478.55, ALogP 5.25, HBA 8, HBD 0, PSA 94.11, QED 0.3
Compound (SMILES): CCC1=CC2Cc3nc4ccccc4c(N)c3C(C1)C2
InChIKey: RNTAEWUQJLKDIO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes
Measurement: IC50 = 27.4 nM (pChEMBL 7.559999942779541)
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: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of 6-His-N-terminal tagged human PTP1B 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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 350.5, ALogP 5.92, HBA 4, HBD 1, PSA 63.6, QED 0.23
Compound (SMILES): Clc1cccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)c1
InChIKey: GOZNHUDRVHSPQO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]SFFLRR-NH2 from human thrombin receptor PAR-1
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 468, ALogP 6, HBA 6, HBD 0, PSA 50.97, QED 0.4
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc4c(c3)C(C3CCCC3)NCC4)ccc2c1
InChIKey: KORAEYDOYHOKIN-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity towards human Tissue type plasminogen activator.
Measurement: Ki = 3950 nM (pChEMBL 5.400000095367432)
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-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 = 2511.89 nM (pChEMBL 5.599999904632568)
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-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 291.38, ALogP 2.25, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): Cc1ccc(-c2ccc3c(Cl)cnc(N=C(N)N)c3c2)cc1
InChIKey: CHWRGRHMWONZIO-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin activity with chromozym-PL as substrate
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 310.79, ALogP 3.77, HBA 2, HBD 2, PSA 77.29, QED 0.56
Compound (SMILES): COc1ccccc1-c1ccc2c(Cl)cnc(N=C(N)N)c2c1
InChIKey: RJODTPBPYVAHPU-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin activity with chromozym-PL as substrate
Measurement: Ki = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 326.79, ALogP 3.47, HBA 3, HBD 2, PSA 86.52, QED 0.57
Compound (SMILES): CS(=O)(=O)Nc1cccc2c1OCCC2c1c[nH]cn1
InChIKey: NWSAYVRIVCMZMG-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 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 293.35, ALogP 1.7, HBA 4, HBD 2, PSA 84.08, QED 0.9
Compound (SMILES): CC(c1cccc(NS(C)(=O)=O)c1)c1c[nH]cn1
InChIKey: IWONXIRFWXSVPH-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 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 265.34, ALogP 1.93, HBA 3, HBD 2, PSA 74.85, QED 0.89
Compound (SMILES): CCS(=O)(=O)Nc1cccc(Cc2c[nH]cn2)c1C
InChIKey: HZHOPJIZCQDHMZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonist activity at alpha1B adrenoreceptor in Rattus norvegicus (rat) spleen assessed as inhibition of phenylephrine-indued contraction
Measurement: Kd = 15135.61 nM (pChEMBL 4.820000171661377)
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 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 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 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 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 396.53, ALogP 6.63, HBA 3, HBD 2, PSA 66.76, QED 0.52
Compound (SMILES): CS(=O)(=O)Nc1ccc(Cl)c2c1CCCC2c1c[nH]cn1
InChIKey: UXPUUJJDEGBYQL-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 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 325.82, ALogP 2.9, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CCS(=O)(=O)Nc1cccc(Cc2c[nH]cn2)c1
InChIKey: ROUIPNDCVDWYEH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity towards rat cloned Alpha-1D adrenergic receptor; value ranges from (0.24 -0.32)
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 265.34, ALogP 1.76, HBA 3, HBD 2, PSA 74.85, QED 0.86
Compound (SMILES): C1=C(c2cccnn2)C2CC[C@H](CC1)N2
InChIKey: VXTZUYSBQCAVOJ-FTNKSUMCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Activation potency at Nicotinic acetylcholine receptor alpha3beta4, expressed as concentration required to achieve a half maximal activation
Measurement: EC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 201.27, ALogP 1.77, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): Fc1cccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)c1
InChIKey: LXFFIMKFWKBJDA-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]SFFLRR-NH2 from human thrombin receptor PAR-1
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 451.54, ALogP 5.48, HBA 6, HBD 0, PSA 50.97, QED 0.45
Compound (SMILES): CS(=O)(=O)Nc1ccc(F)c2c1CCCC2c1c[nH]cn1
InChIKey: VSARTHVTGRSGOA-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 309.37, ALogP 2.39, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): Cc1ccc(NS(C)(=O)=O)c2c1C(c1c[nH]cn1)CCC2
InChIKey: KOIYXDHDIOIQBW-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 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 305.4, ALogP 2.56, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): COc1ccc(NS(C)(=O)=O)c2c1C(c1c[nH]cn1)CCC2
InChIKey: MUFWYWFGOOLYRC-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 < 10000 nM (pChEMBL 5)
Descriptors: MW 321.4, ALogP 2.26, HBA 4, HBD 2, PSA 84.08, QED 0.9
Compound (SMILES): CN1CCc2cc(Br)c(O)cc2C(c2ccccc2)C1
InChIKey: XFTVOHWWEQGXLS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity against dopamine receptor D1 by using [3H]-SCH- 23390 as radioligand in caudate-putamen of monkey
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 332.24, ALogP 3.77, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Clc1ccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)cc1
InChIKey: BGBCDCFUTSISNI-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]SFFLRR-NH2 from human thrombin receptor PAR-1
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 468, ALogP 6, HBA 6, HBD 0, PSA 50.97, QED 0.4