lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCN(c3ccncc3)CC2)c2ccccc2)c1
InChIKey: FNTOJBJUDKELHS-JOCHJYFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor Xa
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 442.52, ALogP 2.19, HBA 5, HBD 3, PSA 115.41, QED 0.4
Compound (SMILES): CC(=O)N1CC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C1
InChIKey: MISDWDKRXRRBHF-BHWOMJMDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibition of human Cathepsin K.
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 389.45, ALogP 1.24, HBA 5, HBD 2, PSA 104.81, QED 0.73
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc2)c1
InChIKey: UGCXSGLQUWHIBS-XMMPIXPASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor Xa
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 486.55, ALogP 3.7, HBA 4, HBD 3, PSA 116.35, QED 0.27
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CC(=O)N[C@H](CCCNC(=N)N)C1=O)C(=O)c1nccs1
InChIKey: UIIAELWWMHGQNR-NWDGAFQWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 494.58, ALogP -2.34, HBA 8, HBD 8, PSA 232.27, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)[C@@H](CCCNC(=N)N)C1=O)C(=O)c1nccs1
InChIKey: ABWTYHKQMAEDCC-PMACEKPBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 634.79, ALogP -0.62, HBA 9, HBD 7, PSA 240.55, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)[C@H](CCCNC(=N)N)C1=O)C(=O)c1nccs1
InChIKey: ABWTYHKQMAEDCC-VQTJNVASSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 634.79, ALogP -0.62, HBA 9, HBD 7, PSA 240.55, QED 0.05
Compound (SMILES): O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](S)Cc1ccccc1
InChIKey: NKBFLPNYTZKMLW-HJOGWXRNSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of neutral endopeptidase (NEP) 24.11
Measurement: IC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 476.6, ALogP 3.48, HBA 4, HBD 3, PSA 86.71, QED 0.43
Compound (SMILES): O=C(N[C@@H](Cc1cccc2ccccc12)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](S)Cc1ccccc1
InChIKey: PFSPSDHEYBMTQM-HJOGWXRNSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of neutral endopeptidase (NEP) 24.11
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 476.6, ALogP 3.48, HBA 4, HBD 3, PSA 86.71, QED 0.43
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NEYNJQRKHLUJRU-DZUOILHNSA-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 767.91, ALogP 1.52, HBA 9, HBD 8, PSA 250.91, QED 0.08
Compound (SMILES): CN1CC=C(C2=Cc3ccccc3Oc3ccccc32)CC1
InChIKey: RLKXCFDJQXIBBO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to inhibit the binding of [3H]spiperone to the Dopamine receptor D4 in COS7 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 289.38, ALogP 4.59, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): O=C(O)c1cccc(N/C(S)=N\Nc2ccc(S(=O)(=O)NCCc3c[nH]c4ccccc34)cc2[N+](=O)[O-])c1
InChIKey: MPYPGKMTMWSHCR-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: In vitro binding affinity against Bradykinin receptor B2 in rat NG 108-15 neuroblastoma-glioma hybrid cell membranes using [3H]BK binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 554.61, ALogP 4.02, HBA 7, HBD 6, PSA 178.82, QED 0.06
Compound (SMILES): O=C(O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(N/N=C(/S)NCCc2c[nH]c3ccccc23)c([N+](=O)[O-])c1
InChIKey: NUUDJVDHKBFIIC-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: In vitro binding affinity against Bradykinin receptor B2 in rat NG 108-15 neuroblastoma-glioma hybrid cell membranes using [3H]BK binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 596.69, ALogP 3.84, HBA 7, HBD 5, PSA 170.03, QED 0.05
Compound (SMILES): O=C(O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(N/N=C(/S)NCCc2c[nH]c3ccccc23)c([N+](=O)[O-])c1
InChIKey: UDVDDJGMVOKXTE-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: In vitro binding affinity against Bradykinin receptor B2 in rat NG 108-15 neuroblastoma-glioma hybrid cell membranes using [3H]BK binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 582.66, ALogP 3.8, HBA 7, HBD 5, PSA 170.03, QED 0.06
Compound (SMILES): Cc1cnccc1-c1ccc(CO[C@@H]2CC[C@H](N3CCCCCC3)[C@H]2OC/C=C\CCC(=O)O)cc1
InChIKey: ZBWQXDNFOLCAEN-NILCVCNASA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced contraction of rat isolated thoracic aortic strip
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 492.66, ALogP 5.79, HBA 5, HBD 1, PSA 71.89, QED 0.4
Compound (SMILES): NC(=O)C(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: COARACZJPUUEKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 443.56, ALogP 2.53, HBA 6, HBD 2, PSA 96.07, QED 0.44
Compound (SMILES): OCC(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: KWFSABSQVNXQKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells.
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 430.56, ALogP 3.03, HBA 6, HBD 2, PSA 73.21, QED 0.45
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(O)c(C(O)c3ccc(F)cc3)c2)c(C)c1
InChIKey: FUBBWDWIGBTUPQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: Ability to inhibit the bound [125I]L-T3 rat liver Nuclear L-triiodothyronine receptor is determined in vitro.
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 453.47, ALogP 4.52, HBA 6, HBD 3, PSA 105.09, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCC2CCc3occc3C2=O)CC1
InChIKey: ISMVUGWKBNSWMT-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 354.45, ALogP 3.25, HBA 5, HBD 0, PSA 45.92, QED 0.82
Compound (SMILES): CN(C)C(=O)C(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: REKUVDSCKYARIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells.
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 471.61, ALogP 3.13, HBA 6, HBD 1, PSA 73.29, QED 0.43
Compound (SMILES): CC(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: TURYEXIBCHPDSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 414.56, ALogP 4.06, HBA 5, HBD 1, PSA 52.98, QED 0.5
Compound (SMILES): CCc1c(C)[nH]c2c1C(=O)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)C2
InChIKey: WIEKNCZMEBFLFB-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 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 409.51, ALogP 4.79, HBA 4, HBD 1, PSA 62.13, QED 0.67
Compound (SMILES): O=C1c2ccsc2CCC1CCN1CCN(c2ccccn2)CC1
InChIKey: IPJFWVDFCLGEQX-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 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 341.48, ALogP 3.1, HBA 5, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): CN(O)C(=O)CCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O
InChIKey: DWUBDGXLWNVHIF-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Compound was evaluated for inhibition of Saccharomyces cerevisiae glyoxalase-I, activity is determined with 0.5 mM substrate
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 362.34, ALogP -2.51, HBA 7, HBD 6, PSA 199.36, QED 0.17
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(=O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1
InChIKey: ZEASWHWETFMWCV-ISBUVJFSSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: Ki = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 868.71, ALogP 4.18, HBA 20, HBD 13, PSA 351.12, QED 0.08
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(NC(=O)C(N)=O)cc2Br)ccc1O
InChIKey: BWKFMYFCGATJOE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of bound [125I]L-T3 rat plasma membrane 3,5,3'' L-triiodothyronine receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 472.13, ALogP 4.26, HBA 4, HBD 3, PSA 101.65, QED 0.58
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(NC(=O)C(=O)O)cc2Br)ccc1O
InChIKey: FZSDMGJUDNAFJB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of bound [125I]L-T3 rat plasma membrane 3,5,3'' L-triiodothyronine receptor
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 473.12, ALogP 4.86, HBA 4, HBD 3, PSA 95.86, QED 0.55
Compound (SMILES): CCc1c(C)[nH]c2c1C(=O)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)C2
InChIKey: RORBQRBRHNFMGK-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 = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 396.51, ALogP 4.36, HBA 3, HBD 1, PSA 53.17, QED 0.76
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(NC(=O)C(=O)O)cc2Cl)ccc1O
InChIKey: AWXVRFCTSCMHBS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of bound [125I]L-T3 rat plasma membrane 3,5,3'' L-triiodothyronine receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 384.21, ALogP 4.64, HBA 4, HBD 3, PSA 95.86, QED 0.67
Compound (SMILES): CCc1c(C)[nH]c2c1C(=O)CC(CN1CCN(CCCC(=O)c3ccc(F)cc3)CC1)C2
InChIKey: NWIRMMHLUWBLSN-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 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 439.58, ALogP 4.05, HBA 4, HBD 1, PSA 56.41, QED 0.63
Compound (SMILES): CCc1c(C)[nH]c2c1C(=O)CC(CN1CCN(c3ccccc3OC)CC1)C2
InChIKey: WBOSTHWNFSNILI-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 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 381.52, ALogP 3.46, HBA 4, HBD 1, PSA 48.57, QED 0.86
Compound (SMILES): O=C(O)C1CCCCC1C(=O)CCS
InChIKey: NDKQKQJPRJGDLG-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against rat serum angiotensin I converting enzyme using hippuryl-glycyl-glycine as substrate
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 216.3, ALogP 1.77, HBA 3, HBD 2, PSA 54.37, QED 0.7
Compound (SMILES): CSCCNS(=O)(=O)c1ccc(N/N=C(\S)N2CCC[C@@H]2C(=O)NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIKey: WLCOKZLFXYCUEZ-XMMPIXPASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against Tachykinin receptor 1 in guinea pig ileum using organ bath assay
Measurement: IC50 = 7930 nM (pChEMBL 5.099999904632568)
Descriptors: MW 628.8, ALogP 4.22, HBA 8, HBD 4, PSA 146.04, QED 0.06
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CCCN1/C(S)=N/Nc1ccccc1[N+](=O)[O-]
InChIKey: RDLJFYDPHNQKHM-QFIPXVFZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity against Tachykinin receptor 1 in rabbit whole brain membranes using [3H][Sar9Met(O2)]-SP binding assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 475.57, ALogP 4.58, HBA 5, HBD 3, PSA 99.87, QED 0.15
Compound (SMILES): COc1cccc(/C=C2/C(C)=C(CC(=O)O)c3cc(F)ccc32)c1
InChIKey: CJAGKWUZTMLWSX-MFOYZWKCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GAL4 DBD-fused PPARgamma LBD (unknown origin) expressed in pG5 luc and pBIND transfected HEK293T cells assessed as transcriptional activation incubated for 12 hrs by fluorescence based luciferase assay
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 324.35, ALogP 4.64, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)[C@H]1CCCN1/C(S)=N/Nc1ccccc1[N+](=O)[O-]
InChIKey: RDLJFYDPHNQKHM-JOCHJYFZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity against Tachykinin receptor 1 in rabbit whole brain membranes using [3H][Sar9Met(O2)]-SP binding assay
Measurement: IC50 ~ 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 475.57, ALogP 4.58, HBA 5, HBD 3, PSA 99.87, QED 0.15
Compound (SMILES): O=C1CC(CN2CCN(c3ccccn3)CC2)c2ccccc21
InChIKey: WFNOTNPRCDADTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2B receptor of Rat stomach fundus
Measurement: Kd = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 307.4, ALogP 2.57, HBA 4, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): CCN(CC(=O)O)C(=O)C1CCCCC1C(=O)O
InChIKey: ZOGDIQKBSWXIIR-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against rat serum angiotensin I converting enzyme using hippuryl-glycyl-glycine as substrate
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 257.29, ALogP 0.81, HBA 3, HBD 2, PSA 94.91, QED 0.76
Compound (SMILES): Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCCCC2)CC1
InChIKey: KRBMMTDOLHPSPA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against CCR5 receptor in CHO cell membranes was determined using radio-ligand [125I]-RANTES binding assay
Measurement: Ki = 47.63 nM (pChEMBL 7.320000171661377)
Descriptors: MW 331.46, ALogP 2.42, HBA 3, HBD 0, PSA 50.49, QED 0.62
Compound (SMILES): CSCCNS(=O)(=O)c1ccc(N/N=C(\S)N2CCC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIKey: WLCOKZLFXYCUEZ-DEOSSOPVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against Tachykinin receptor 1 in guinea pig ileum using organ bath assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 628.8, ALogP 4.22, HBA 8, HBD 4, PSA 146.04, QED 0.06
Compound (SMILES): O=C(O)C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(C(=O)c3ccc(F)cc3)c2)c(Cl)c1
InChIKey: XVVTZORFWQJUJQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of bound [125I]L-T3 rat plasma membrane 3,5,3'' L-triiodothyronine receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 464.23, ALogP 4.88, HBA 5, HBD 3, PSA 112.93, QED 0.37
Compound (SMILES): c1cc2[nH]cc(CCCN3CCNCC3)c2cc1-n1cnnc1
InChIKey: OOQZMTKUJVKASW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells.
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 310.41, ALogP 1.59, HBA 5, HBD 2, PSA 61.77, QED 0.75
Compound (SMILES): CN1CCN(CCCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: QBNSFPUTIZQTEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells.
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 338.46, ALogP 2.32, HBA 5, HBD 1, PSA 52.98, QED 0.7
Compound (SMILES): CC(CN1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: RDJZKBHLFPKGGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 428.58, ALogP 4.1, HBA 5, HBD 1, PSA 52.98, QED 0.46
Compound (SMILES): c1cncc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: FCBBVPHMCOPHEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells.
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 415.55, ALogP 2.94, HBA 6, HBD 1, PSA 65.87, QED 0.48
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCC2CCc3occc3C2=O)CC1
InChIKey: GYKDCMFZJCNANX-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 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 369.44, ALogP 4.15, HBA 4, HBD 0, PSA 50.52, QED 0.74
Compound (SMILES): c1ccc(N2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: OTZGPJGSXPXOET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 386.5, ALogP 3.5, HBA 5, HBD 1, PSA 52.98, QED 0.55
Compound (SMILES): Cc1noc(-c2ccc(CCN3CCN(CCCc4c[nH]c5ccc(-n6cnnc6)cc45)CC3)cc2)n1
InChIKey: VDSHMHCGBAYDKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 496.62, ALogP 3.9, HBA 8, HBD 1, PSA 91.9, QED 0.33
Compound (SMILES): O=C1c2ccoc2CCC1CCN1CCN(c2ccccn2)CC1
InChIKey: UMUAZHPZZXSBBP-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 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 325.41, ALogP 2.63, HBA 5, HBD 0, PSA 49.58, QED 0.86
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCC2Cc3sccc3C2=O)CC1
InChIKey: YJKQCYMQSRDUEQ-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 = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 371.48, ALogP 4.23, HBA 4, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): CCCN(CC(=O)NO)C(=O)C1CCCCC1C(=O)O
InChIKey: AHDXOBSQZGFFDM-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against rat serum angiotensin I converting enzyme using hippuryl-glycyl-glycine as substrate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 286.33, ALogP 0.62, HBA 4, HBD 3, PSA 106.94, QED 0.49
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: DZIZTMRCXBHUHU-ZWOKBUDYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: The compound was tested for the inhibition of alpha-Chymotrypsin, activity expressed as Ki
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 425.49, ALogP 1.73, HBA 5, HBD 3, PSA 113.6, QED 0.5
Compound (SMILES): O=C(O)C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(Cc3ccc(F)cc3)c2)c(Cl)c1
InChIKey: RBTLTWAJLHVMTF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of bound [125I]L-T3 rat plasma membrane 3,5,3'' L-triiodothyronine receptor
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 450.25, ALogP 5.24, HBA 4, HBD 3, PSA 95.86, QED 0.46
Compound (SMILES): c1cncc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: JSDUPXJQSFFBCV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 401.52, ALogP 2.89, HBA 6, HBD 1, PSA 65.87, QED 0.52
Compound (SMILES): c1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)nc1
InChIKey: NNYVCALLPMTHLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 401.52, ALogP 2.89, HBA 6, HBD 1, PSA 65.87, QED 0.52
Compound (SMILES): Cc1cc(NC(=O)C(N)=O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: MVNJJZIXKOJFTN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of bound [125I]L-T3 rat plasma membrane 3,5,3'' L-triiodothyronine receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 342.4, ALogP 3.35, HBA 4, HBD 3, PSA 101.65, QED 0.74
Compound (SMILES): c1coc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: KRHXBCQXRBWCCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 390.49, ALogP 3.09, HBA 6, HBD 1, PSA 66.12, QED 0.53
Compound (SMILES): c1cc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)ccn1
InChIKey: ORDMORGMTCMPRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 401.52, ALogP 2.89, HBA 6, HBD 1, PSA 65.87, QED 0.52
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(C[C@H](N)C(=O)O)cc2Br)ccc1O
InChIKey: QHTXRRJVXYEVLD-HNNXBMFYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of bound [125I]L-T3 rat plasma membrane 3,5,3'' L-triiodothyronine receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 473.16, ALogP 4.79, HBA 4, HBD 3, PSA 92.78, QED 0.56
Compound (SMILES): CNCC(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: QWIGHXLBCAYGOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 443.6, ALogP 3.26, HBA 6, HBD 2, PSA 65.01, QED 0.42
Compound (SMILES): N[C@@H](Cc1cc(Br)c(Oc2ccc(O)c(Cc3ccc(O)nn3)c2)c(Br)c1)C(=O)O
InChIKey: BPCRJQJRJFLQHV-INIZCTEOSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of bound [125I]L-T3 rat plasma membrane 3,5,3'' L-triiodothyronine receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 539.18, ALogP 3.75, HBA 7, HBD 4, PSA 138.79, QED 0.36
Compound (SMILES): O=C(O)CN(CCCc1ccccc1)S(=O)(=O)c1ccc(N/N=C(/S)NCCc2c[nH]c3ccccc23)c([N+](=O)[O-])c1
InChIKey: DRBUUHDGTWTDTL-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: In vitro binding affinity against Bradykinin receptor B2 in rat NG 108-15 neuroblastoma-glioma hybrid cell membranes using [3H]BK binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 610.72, ALogP 4.23, HBA 7, HBD 5, PSA 170.03, QED 0.05
Compound (SMILES): c1ccc(CCCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: VLEMMBPSWBHHED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells.
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 428.58, ALogP 3.93, HBA 5, HBD 1, PSA 52.98, QED 0.44
Compound (SMILES): O=C(O)CCNS(=O)(=O)c1ccc(N/N=C(/S)NCCc2c[nH]c3ccccc23)c([N+](=O)[O-])c1
InChIKey: OCBGKMNENDKELT-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: In vitro binding affinity against Bradykinin receptor B2 in rat NG 108-15 neuroblastoma-glioma hybrid cell membranes using [3H]BK binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.57, ALogP 2.27, HBA 7, HBD 6, PSA 178.82, QED 0.08
Compound (SMILES): c1ccc(C(OCCN2CCN(Cc3ccc4ccccc4c3)CC2)c2ccccc2)cc1
InChIKey: WTXOULSDKRPSGE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the serotonin transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 436.6, ALogP 5.76, HBA 3, HBD 0, PSA 15.71, QED 0.35
Compound (SMILES): O=C(O)c1cccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(N/N=C(/S)NCCc3c[nH]c4ccccc34)c([N+](=O)[O-])c2)c1
InChIKey: HOYZXVLYHJAWOL-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: In vitro binding affinity against Bradykinin receptor B2 in rat NG 108-15 neuroblastoma-glioma hybrid cell membranes using [3H]BK binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 644.74, ALogP 5.61, HBA 7, HBD 5, PSA 170.03, QED 0.04
Compound (SMILES): O=C(O)CCCN(Cc1ccccc1)S(=O)(=O)c1ccc(N/N=C(/S)NCCc2c[nH]c3ccccc23)c([N+](=O)[O-])c1
InChIKey: PEEMBEAQTJHLBJ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: In vitro binding affinity against Bradykinin receptor B2 in rat NG 108-15 neuroblastoma-glioma hybrid cell membranes using [3H]BK binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 610.72, ALogP 4.58, HBA 7, HBD 5, PSA 170.03, QED 0.05
Compound (SMILES): O=C(O)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(N/N=C(/S)NCCc2c[nH]c3ccccc23)c([N+](=O)[O-])c1
InChIKey: RJDOLVVDEBVTNY-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: In vitro binding affinity against Bradykinin receptor B2 in rat NG 108-15 neuroblastoma-glioma hybrid cell membranes using [3H]BK binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 596.69, ALogP 4.19, HBA 7, HBD 5, PSA 170.03, QED 0.05
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCCc3nc4ccccc4[nH]3)CC2)c2ccc(F)cc2)cc1
InChIKey: RGFIOTJNFCFPOX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the serotonin transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 490.6, ALogP 5.2, HBA 4, HBD 1, PSA 44.39, QED 0.33
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nc(CC)c2c1CCCNC2=O
InChIKey: ONAJUBPQCFFCLC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 338.41, ALogP 3.16, HBA 4, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): N[C@H]1C[C@@H](C(=O)O)C[C@@H]1F
InChIKey: MMLGUKKNNZUWAE-YUPRTTJUSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P80147
Assay: Binding affinity pig brain GABA-AT assessed as inactivation constant using GABA as substrate in presence of NADP+ and alpha-ketoglutarate by SSDH coupled enzyme based UV-Vis spectrophotometry
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 147.15, ALogP 0.15, HBA 2, HBD 2, PSA 63.32, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: QJFYCKBDJOKPDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 457.58, ALogP 3.46, HBA 6, HBD 2, PSA 82.08, QED 0.42
Compound (SMILES): CC(C)c1cc(Oc2c(I)cc(NCC(=O)O)cc2I)ccc1O
InChIKey: OFXBWZXSWQJAQF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of bound [125I]L-T3 rat plasma membrane 3,5,3'' L-triiodothyronine receptor
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 553.13, ALogP 5.01, HBA 4, HBD 3, PSA 78.79, QED 0.44
Compound (SMILES): Nc1nc(O)c2cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: BHDZQFSNQPIPGI-HNNXBMFYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: In vitro inhibitory concentration against Lactobacillus casei thymidylate synthetase
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 439.43, ALogP 1.15, HBA 8, HBD 5, PSA 188.62, QED 0.32
Compound (SMILES): c1ccc(C(OCCN2CCN(CCCc3nc4ccccc4[nH]3)CC2)c2ccccc2)cc1
InChIKey: JZFUGVVDFKRRDX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the serotonin transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 454.62, ALogP 4.92, HBA 4, HBD 1, PSA 44.39, QED 0.37
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c2c1CCSC2=O
InChIKey: NJPFUDJNLIHKEL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes.
Measurement: Ki = 67100 nM (pChEMBL 4.170000076293945)
Descriptors: MW 355.46, ALogP 4.31, HBA 5, HBD 0, PSA 56.26, QED 0.75
Compound (SMILES): c1ccc(C(OCCN2CCN(Cc3ccc4ncccc4c3)CC2)c2ccccc2)cc1
InChIKey: WKFITCNCHMQXOA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the serotonin transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 437.59, ALogP 5.16, HBA 4, HBD 0, PSA 28.6, QED 0.38
Compound (SMILES): Fc1ccc(C(OCCN2CCN(Cc3cnc4ccccc4c3)CC2)c2ccc(F)cc2)cc1
InChIKey: XBTOAXDXEWFSSU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the serotonin transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 473.57, ALogP 5.44, HBA 4, HBD 0, PSA 28.6, QED 0.34
Compound (SMILES): CCCOC(=O)c1c(-c2ccc(F)cc2)nc(CC)c(C(=O)SCC)c1CCC
InChIKey: ISXBTDUVZNLXGP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 417.55, ALogP 5.86, HBA 5, HBD 0, PSA 56.26, QED 0.48
Compound (SMILES): Cc1cc(NCC(=O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: HGVUYPTYICEYMV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of bound [125I]L-T3 rat plasma membrane 3,5,3'' L-triiodothyronine receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 329.4, ALogP 4.42, HBA 4, HBD 3, PSA 78.79, QED 0.73
Compound (SMILES): c1ccc(C(OCCN2CCN(CCCc3ccco3)CC2)c2ccccc2)cc1
InChIKey: DJVBTASHFYCXHN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the serotonin transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 404.55, ALogP 4.64, HBA 4, HBD 0, PSA 28.85, QED 0.49
Compound (SMILES): CCc1cnccc1-c1ccc(CO[C@@H]2CC[C@H](N3CCCCCC3)[C@H]2OC/C=C\CCC(=O)O)cc1
InChIKey: VKYMAXGZPKUBLB-ORSPOGDCSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced contraction of rat isolated thoracic aortic strip
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 506.69, ALogP 6.04, HBA 5, HBD 1, PSA 71.89, QED 0.35
Compound (SMILES): CCCCCCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)c(O)c1
InChIKey: ZWWRREXSUJTKNN-FUHWJXTLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain cortex membranes
Measurement: Ki = 9.54 nM (pChEMBL 8.020000457763672)
Descriptors: MW 318.5, ALogP 5.66, HBA 2, HBD 2, PSA 40.46, QED 0.64
Compound (SMILES): O=C1c2ccoc2CCC1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: QKOGDLJCRXBSED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human cloned 5HT2A receptor
Measurement: Ki = 0.5623 nM (pChEMBL 9.25)
Descriptors: MW 382.44, ALogP 4.57, HBA 5, HBD 0, PSA 59.48, QED 0.66
Compound (SMILES): C#CC(CN)c1ccc(O)cc1
InChIKey: RSTGIJNRFQUESV-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: KI value was determined from plots of 1/kinact(observed) vs 1/[inhibitor]
Measurement: Ki = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 161.2, ALogP 1.07, HBA 2, HBD 2, PSA 46.25, QED 0.64
Compound (SMILES): COc1cc(O)c2c(O)c3c(cc2c1-c1c(OC)cc(OC)c2c(OC)c4c(cc12)OC(C)C(C)C4=O)OC(C)C(C)C3=O
InChIKey: OGLPFNHXTUEWNW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase in strand transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 602.64, ALogP 6.31, HBA 10, HBD 2, PSA 129.98, QED 0.27
Compound (SMILES): COc1cc(O)c2c(OC)c3c(cc2c1-c1c(O)cc(OC)c2c(OC)c4c(cc12)OC(C)C(C)C4=O)OC(C)C(C)C3=O
InChIKey: DGRGXHLQLYWLCR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase in strand transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 602.64, ALogP 6.31, HBA 10, HBD 2, PSA 129.98, QED 0.27
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)Nc1cccc([N+](=O)[O-])c1)N2C
InChIKey: FFGDCGSTWMKRRN-CMAYJEJSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at dopamine transporter.
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 363.37, ALogP 2.17, HBA 7, HBD 1, PSA 111.01, QED 0.5
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCCO)c1CCC
InChIKey: JFFLSWVXJMUUFT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes.
Measurement: Ki = 5590 nM (pChEMBL 5.25)
Descriptors: MW 415.56, ALogP 4.7, HBA 6, HBD 1, PSA 76.49, QED 0.57
Compound (SMILES): CCCc1c(C(=O)SCC)c(CCSC(C)=O)nc(-c2ccccc2)c1C(=O)OCC
InChIKey: AGVUBFBBRYYSDN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 459.63, ALogP 5.59, HBA 7, HBD 0, PSA 73.33, QED 0.43
Compound (SMILES): NC1Cc2cc3c(cc2C1)OCO3
InChIKey: FQDRMHHCWZAXJM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity was determined towards serotonin uptake site in presence of [3H]paroxetine radioligand in rat hippocampal homogenate
Measurement: Kd = 0.127 nM (pChEMBL 9.899999618530273)
Descriptors: MW 177.2, ALogP 0.84, HBA 3, HBD 1, PSA 44.48, QED 0.64
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CC3(CCCCC3)SSC[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: SDFJYGJKEXYVCG-ZEKYCDCFSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Inhibition of LVP stimulated adenylate cyclase activity in pig kidney medullary membrane
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1136.41
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CCF)c(C(=O)SCC)c1CCC
InChIKey: VHOAZDLHKKVGNA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes.
Measurement: Ki = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 417.55, ALogP 5.67, HBA 5, HBD 0, PSA 56.26, QED 0.47
Compound (SMILES): COc1cc(OC)c2c(OC)c3c(cc2c1-c1c(OC)cc(OC)c2c(OC)c4c(cc12)OC(C)C(C)C4=O)OC(C)C(C)C3=O
InChIKey: OCRVGWPWFKIKHY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase in strand transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 630.69, ALogP 6.91, HBA 10, HBD 0, PSA 107.98, QED 0.21
Compound (SMILES): CCSC(=O)c1c(CC)nc(-c2ccccc2)c(C(=O)OCCF)c1CC
InChIKey: ZHOWYLFZKMSPTC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes.
Measurement: Ki = 7330 nM (pChEMBL 5.130000114440918)
Descriptors: MW 389.49, ALogP 4.89, HBA 5, HBD 0, PSA 56.26, QED 0.6
Compound (SMILES): c1cc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)co1
InChIKey: AOICDANERLKBGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 390.49, ALogP 3.09, HBA 6, HBD 1, PSA 66.12, QED 0.53
Compound (SMILES): CC(C)c1cc(Oc2c(I)cc(NC(=O)C(=O)O)cc2I)ccc1O
InChIKey: YMSOUKCHGOOFAL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of bound [125I]L-T3 rat plasma membrane 3,5,3'' L-triiodothyronine receptor
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 567.12, ALogP 4.54, HBA 4, HBD 3, PSA 95.86, QED 0.37
Compound (SMILES): CCCc1c(C(=O)SCC)c(CC)nc(-c2ccccc2)c1C(=O)OCC(F)(F)C(F)(F)F
InChIKey: CFXTXARKEUSPHR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes.
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 489.51, ALogP 6.51, HBA 5, HBD 0, PSA 56.26, QED 0.3
Compound (SMILES): C(=C/c1cccs1)\CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: VHARAMYFMYXHSB-NTUHNPAUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the serotonin transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 418.61, ALogP 5.19, HBA 4, HBD 0, PSA 15.71, QED 0.48
Compound (SMILES): C(=C/c1ccco1)\CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: RISQRACQCSRCMX-NTUHNPAUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the serotonin transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 402.54, ALogP 4.72, HBA 4, HBD 0, PSA 28.85, QED 0.52
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC2COC(C)(C)O2)c1CCC
InChIKey: SEHBJXVCUPJQQS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 485.65, ALogP 5.86, HBA 7, HBD 0, PSA 74.72, QED 0.39
Compound (SMILES): c1cnc(N2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)nc1
InChIKey: KDIBFAUPWUSDGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 388.48, ALogP 2.29, HBA 7, HBD 1, PSA 78.76, QED 0.55
Compound (SMILES): c1c[nH]c(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)n1
InChIKey: VIRXHPTUPCUXTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 390.5, ALogP 2.22, HBA 6, HBD 2, PSA 81.66, QED 0.51
Compound (SMILES): O=C(O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(N/N=C(/S)NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIKey: NZHNZHDVZIVCNG-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: In vitro binding affinity against Bradykinin receptor B2 in rat NG 108-15 neuroblastoma-glioma hybrid cell membranes using [3H]BK binding assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 605.7, ALogP 4.86, HBA 7, HBD 4, PSA 154.24, QED 0.06
Compound (SMILES): CCCc1c(C(=O)SCC)c(CC)nc(-c2ccccc2)c1C(=O)OCCCF
InChIKey: PCKXPIQJKLNHMF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes.
Measurement: Ki = 9670 nM (pChEMBL 5.010000228881836)
Descriptors: MW 417.55, ALogP 5.67, HBA 5, HBD 0, PSA 56.26, QED 0.37
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCCO
InChIKey: YKKPZLCOBPPVSV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes.
Measurement: Ki = 8760 nM (pChEMBL 5.059999942779541)
Descriptors: MW 415.56, ALogP 4.7, HBA 6, HBD 1, PSA 76.49, QED 0.57
Compound (SMILES): C(=C/c1cccnc1)\CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: YSAFNOWLHUYIBH-CSKARUKUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the serotonin transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 413.56, ALogP 4.52, HBA 4, HBD 0, PSA 28.6, QED 0.52
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCCF
InChIKey: JXBGFOUKACFCGJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes.
Measurement: Ki = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 417.55, ALogP 5.67, HBA 5, HBD 0, PSA 56.26, QED 0.47
Compound (SMILES): O=C(O)c1cccc(Cn2cccn2)c1
InChIKey: UMYNAPRDOSIHOY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 202.21, ALogP 1.63, HBA 3, HBD 1, PSA 55.12, QED 0.82
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC(C1)N2Cc1ccccc1
InChIKey: BQHYHGXYIOWFJL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand in rat striatum
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 399.92, ALogP 3.86, HBA 4, HBD 2, PSA 67.59, QED 0.75
Compound (SMILES): c1cc2[nH]cc(CCCN3CCOCC3)c2cc1-n1cnnc1
InChIKey: KUHRWWPWIOEZCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells.
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 311.39, ALogP 2.01, HBA 5, HBD 1, PSA 58.97, QED 0.78
Compound (SMILES): CSCCNS(=O)(=O)c1ccc(N/N=C(\S)N2CCC[C@H]2C(=O)NCc2ccccc2)c([N+](=O)[O-])c1
InChIKey: DWFVMTJWYLYAQR-IBGZPJMESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity against Tachykinin receptor 1 in rabbit whole brain membranes using [3H][Sar9Met(O2)]-SP binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.7, ALogP 2.63, HBA 8, HBD 4, PSA 146.04, QED 0.08
Compound (SMILES): O=C1CC(CN2CCN(c3ccccn3)CC2)Cc2sccc21
InChIKey: JCHGHOIRBKRLFX-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 327.45, ALogP 2.71, HBA 5, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CCOCc2ccccc2)c(C(=O)SCC)c1CCC
InChIKey: MLZASNZDHXCTSB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 505.68, ALogP 6.92, HBA 6, HBD 0, PSA 65.49, QED 0.19