lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccccc1-c1ccc(NCCC2CCN(Cc3ccccc3)CC2)nn1.Cl.Cl.O
InChIKey: XPXBQHLHICRUEB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibition of electric eel acetylcholinesterase
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 400.57, ALogP 5.42, HBA 4, HBD 1, PSA 41.05, QED 0.55
Compound (SMILES): Cl.Cl.O.c1ccc(CN2CCC(CCNc3cc4c(nn3)-c3ccccc3CCC4)CC2)cc1
InChIKey: POOQAGFAYZUAOY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibition of electric eel acetylcholinesterase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 412.58, ALogP 5.35, HBA 4, HBD 1, PSA 41.05, QED 0.59
Compound (SMILES): COc1ccccc1-c1ccc(NCCC2CCN(Cc3ccccc3)CC2)nn1.Cl.Cl.O
InChIKey: KTIWJQOJPAGZCB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibition of electric eel acetylcholinesterase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 402.54, ALogP 4.87, HBA 5, HBD 1, PSA 50.28, QED 0.58
Compound (SMILES): Cc1cc(C)c(-c2ccc(NCCC3CCN(Cc4ccccc4)CC3)nn2)c(C)c1.Cl.Cl.O
InChIKey: OZBQLZWTHFMUJW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibition of electric eel acetylcholinesterase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 414.6, ALogP 5.78, HBA 4, HBD 1, PSA 41.05, QED 0.53
Compound (SMILES): Cc1ccccc1-c1ccc(NCCC2CCN(Cc3ccccc3)CC2)nn1.Cl.Cl.O
InChIKey: IDEIBESUICXONH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibition of electric eel acetylcholinesterase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 386.54, ALogP 5.17, HBA 4, HBD 1, PSA 41.05, QED 0.61
Compound (SMILES): COc1ccc(NCCC2CCN(Cc3ccccc3)CC2)nn1.Cl.Cl.O
InChIKey: CQYANJLAKOFBGX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibition of electric eel acetylcholinesterase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 326.44, ALogP 3.2, HBA 5, HBD 1, PSA 50.28, QED 0.85
Compound (SMILES): Cl.Cl.O.c1ccc(CN2CCC(CCNc3cccnn3)CC2)cc1
InChIKey: OKPKJKJBZWBLLB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibition of electric eel acetylcholinesterase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 296.42, ALogP 3.19, HBA 4, HBD 1, PSA 41.05, QED 0.89
Compound (SMILES): Cl.O.c1ccc(CN2CCN(CCNc3ccc(-c4ccccc4)nn3)CC2)cc1
InChIKey: SKKAQEBKHNCKJB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibition of electric eel acetylcholinesterase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 373.5, ALogP 3.37, HBA 5, HBD 1, PSA 44.29, QED 0.69
Compound (SMILES): Cl.Cl.O.O=C(CC1CCN(Cc2ccccc2)CC1)Nc1ccc(-c2ccccc2)nn1
InChIKey: QNUWWGIGPXOBTG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibition of electric eel acetylcholinesterase
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 386.5, ALogP 4.38, HBA 4, HBD 1, PSA 58.12, QED 0.68
Compound (SMILES): Cl.Cl.O.O=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccc(-c2ccccc2)nn1
InChIKey: SZBSHPMDHFCPHQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibition of electric eel acetylcholinesterase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 387.49, ALogP 2.9, HBA 5, HBD 1, PSA 61.36, QED 0.7
Compound (SMILES): Cl.Cl.c1ccc(CN2CCC(CCSc3ccc(-c4ccccc4)nn3)CC2)cc1
InChIKey: MDGBXTAKWCZGIV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibition of electric eel acetylcholinesterase
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 389.57, ALogP 5.54, HBA 4, HBD 0, PSA 29.02, QED 0.5
Compound (SMILES): Cl.Cl.O.c1ccc(CN2CCC(CCOc3ccc(-c4ccccc4)nn3)CC2)cc1
InChIKey: WABAAQAPHZMSKK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of acetylcholinesterase from human erythrocytes
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 373.5, ALogP 4.82, HBA 4, HBD 0, PSA 38.25, QED 0.59
Compound (SMILES): Cl.Cl.Fc1ccc(-c2ccc(NCCC3CCN(Cc4ccccc4)CC3)nn2)cc1.O
InChIKey: SESLKFNLCJFLSA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibition of electric eel acetylcholinesterase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 390.51, ALogP 5, HBA 4, HBD 1, PSA 41.05, QED 0.62
Compound (SMILES): Cl.O.c1ccc(CN2CCC(CCNc3ccc(-c4cccnc4)nn3)CC2)cc1
InChIKey: DCURYWGLYIABPF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibition of electric eel acetylcholinesterase
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 373.5, ALogP 4.25, HBA 5, HBD 1, PSA 53.94, QED 0.67
Compound (SMILES): Cl.Cl.O.c1ccc(CN2CCC(CCNc3ccc(-c4cccs4)nn3)CC2)cc1
InChIKey: QWOOWCSTTJPAPP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibition of electric eel acetylcholinesterase
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 378.55, ALogP 4.92, HBA 5, HBD 1, PSA 41.05, QED 0.63
Compound (SMILES): CN(C)c1ccc(-c2ccc(NCCC3CCN(Cc4ccccc4)CC3)nn2)cc1.Cl.O
InChIKey: BSMSYAZJMOMKOQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibition of electric eel acetylcholinesterase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 415.59, ALogP 4.92, HBA 5, HBD 1, PSA 44.29, QED 0.57
Compound (SMILES): Cl.Cl.N#Cc1ccc(-c2ccc(NCCC3CCN(Cc4ccccc4)CC3)nn2)cc1.O
InChIKey: JVDRERZZMFIPGW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibition of electric eel acetylcholinesterase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 397.53, ALogP 4.73, HBA 5, HBD 1, PSA 64.84, QED 0.62
Compound (SMILES): Cl.Cl.O.c1ccc(CN2CCC(CCNc3ccc(-c4ccc5c(c4)OCO5)nn3)CC2)cc1
InChIKey: NISYRFFZDAPAGZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibition of electric eel acetylcholinesterase
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 416.53, ALogP 4.59, HBA 6, HBD 1, PSA 59.51, QED 0.61
Compound (SMILES): CC(=O)c1cccc(-c2ccc(NCCC3CCN(Cc4ccccc4)CC3)nn2)c1.Cl.Cl.O
InChIKey: KUYOXVHVYUEYNF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibition of electric eel acetylcholinesterase
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 414.55, ALogP 5.06, HBA 5, HBD 1, PSA 58.12, QED 0.52
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(NCCC3CCN(Cc4ccccc4)CC3)nn2)c1.Cl.Cl.O
InChIKey: BMVNXVOOGMJYGA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibition of electric eel acetylcholinesterase
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 429.57, ALogP 4.82, HBA 5, HBD 2, PSA 70.15, QED 0.54
Compound (SMILES): Cl.Cl.O.c1ccc(CN2CCC(CCNc3cc4ccc5ccccc5c4nn3)CC2)cc1
InChIKey: JZBGBQHRSNYTDG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibition of electric eel acetylcholinesterase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 396.54, ALogP 5.5, HBA 4, HBD 1, PSA 41.05, QED 0.44
Compound (SMILES): Cl.Cl.O.c1ccc(CN2CCC(CCNc3cc4c(nn3)-c3ccccc3CC4)CC2)cc1
InChIKey: MPBJAGZLMDNYFJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibition of electric eel acetylcholinesterase
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 398.55, ALogP 4.96, HBA 4, HBD 1, PSA 41.05, QED 0.64
Compound (SMILES): Cc1ccc2c(c1)C1CCNC(Cc3cccc4ccccc34)C1N2.Cl
InChIKey: GDESTFXCFABOLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-HT 2A in rat stomach fundus
Measurement: Ki = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 328.46, ALogP 4.63, HBA 2, HBD 2, PSA 24.06, QED 0.72
Compound (SMILES): CCC(CC)N1CCN(C(=O)CCOc2ccc(C#N)cc2)CC1.Cl
InChIKey: FMRJWYQTKOMZNC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human histamine H3 receptor expressed in CHO cells was determined by GTPgamma-S-assay
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 329.44, ALogP 2.66, HBA 4, HBD 0, PSA 56.57, QED 0.77
Compound (SMILES): CCC(CC)N1CCN(C(=O)CCC(=O)c2ccc(OC)c(F)c2)CC1.Cl
InChIKey: AIRQVZRBVKNYOE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human histamine H3 receptor expressed in CHO cells was determined by GTPgamma-S-assay
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 364.46, ALogP 3.13, HBA 4, HBD 0, PSA 49.85, QED 0.67
Compound (SMILES): CCC(CC)N1CCN(C(=O)CCC(=O)c2ccc(OC(F)(F)F)cc2)CC1.Cl
InChIKey: MNASCRBRFAESDW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human histamine H3 receptor expressed in CHO cells was determined by GTPgamma-S-assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 400.44, ALogP 3.88, HBA 4, HBD 0, PSA 49.85, QED 0.62
Compound (SMILES): CCC(CC)N1CCN(C(=O)c2ccc(OC(F)(F)F)cc2)CC1.Cl
InChIKey: DEMASEQFNDZQPL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human histamine H3 receptor expressed in CHO cells was determined by GTPgamma-S-assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 344.38, ALogP 3.53, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): CCC(CC)N1CCN(C(=O)Cc2ccc(N(C)C)cc2)CC1.Cl.Cl
InChIKey: RBSGESMHTSDNGS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human histamine H3 receptor expressed in CHO cells was determined by GTPgamma-S-assay
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 317.48, ALogP 2.63, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): CCC(CC)N1CCN(C(=O)Cc2ccc(C(C)=O)cc2)CC1.Cl
InChIKey: DBXHSQIWCZWVGO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human histamine H3 receptor expressed in CHO cells was determined by GTPgamma-S-assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 316.45, ALogP 2.76, HBA 3, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): CCC(CC)N1CCN(C(=O)COc2ccc(OC(F)(F)F)cc2)CC1.Cl
InChIKey: YHMAONAJGZEAMN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human histamine H3 receptor expressed in CHO cells was determined by GTPgamma-S-assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 374.4, ALogP 3.3, HBA 4, HBD 0, PSA 42.01, QED 0.73
Compound (SMILES): CCC(CC)N1CCN(C(=O)Cc2ccc(-c3ccccc3)cc2)CC1.Cl
InChIKey: VGBPKALZGZPCGA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human histamine H3 receptor expressed in CHO cells was determined by GTPgamma-S-assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 350.51, ALogP 4.23, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CCC(CC)N1CCN(C(=O)Cc2ccc(OC(F)(F)F)cc2)CC1.Cl
InChIKey: SWKGSXSJPPYCJO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human histamine H3 receptor expressed in CHO cells was determined by GTPgamma-S-assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 358.4, ALogP 3.46, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CCC(CC)N1CCN(C(=O)Cc2ccc(C(F)(F)F)cc2)CC1.Cl
InChIKey: KKURRDQGHKHWTE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human histamine H3 receptor expressed in CHO cells was determined by GTPgamma-S-assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 342.4, ALogP 3.58, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CCC(CC)N1CCN(C(=O)CCc2ccc(C(F)(F)F)cc2)CC1.Cl
InChIKey: HSDONAHYQCBWMI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human histamine H3 receptor expressed in CHO cells was determined by GTPgamma-S-assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 356.43, ALogP 3.97, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CCC(CC)N1CCN(C(=O)CCC(=O)c2ccc(C(F)(F)F)cc2)CC1.Cl
InChIKey: HJIJIGJANIVMSI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human histamine H3 receptor expressed in CHO cells was determined by GTPgamma-S-assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 384.44, ALogP 4, HBA 3, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): CCC(CC)N1CCN(C(=O)CCC(=O)c2ccc(F)cc2)CC1.Cl
InChIKey: ISNGAARJZNDTFU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human histamine H3 receptor expressed in CHO cells was determined by GTPgamma-S-assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 334.43, ALogP 3.12, HBA 3, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): CC[C@H](Nc1ncnc2c1ncn2C)c1ccccc1.Cl
InChIKey: RACRGIFXXAJNTN-YDALLXLXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 267.34, ALogP 2.93, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): CC[C@@H](Nc1ncnc2c1ncn2C)c1ccccc1.Cl
InChIKey: RACRGIFXXAJNTN-UTONKHPSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 267.34, ALogP 2.93, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): CN(C)CC1CCn2c(c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc32)C1.Cl
InChIKey: HSPRASOZRZDELU-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of myosin light chain kinase (MLCK) from turkey gizzard
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 452.56, ALogP 3.82, HBA 5, HBD 1, PSA 59.27, QED 0.48
Compound (SMILES): COc1ccc(C2SCC(=O)N2CCCN(C)C)cc1.Cl
InChIKey: DVSVOPOYSZEXNR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro for histamine H1 receptor antagonist activity against histamine-induced contractions on isolated guinea pig ileum
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.42, ALogP 2.22, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1ccncc1.Cl
InChIKey: VLFOTGBNWXOQAF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Compound was tested in vitro for histamine H1-antagonist activity against histamine-induced contractions on isolated guinea pig ileum
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.38, ALogP 1.61, HBA 4, HBD 0, PSA 36.44, QED 0.81
Compound (SMILES): CN(C(=O)Cc1cccc2occc12)[C@@H]1CC[C@]2(CCCO2)C[C@H]1N1CCCC1.Cl
InChIKey: ZVVAINSYJGRDTR-XDRBLFQPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 396.53, ALogP 4, HBA 4, HBD 0, PSA 45.92, QED 0.78
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1cccc(Br)c1.Cl
InChIKey: SXQCWWVVSMGKFW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro for histamine H1 receptor antagonist activity against histamine-induced contractions on isolated guinea pig ileum
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 343.29, ALogP 2.97, HBA 3, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1cccc(F)c1.Cl
InChIKey: PBTFITSGSNXSRL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro for histamine H1 receptor antagonist activity against histamine-induced contractions on isolated guinea pig ileum
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 282.38, ALogP 2.35, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CC(C)c1ccc(C2SCC(=O)N2CCCN(C)C)cc1.Cl
InChIKey: AHWOGYRBIHZHFY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro for histamine H1 receptor antagonist activity against histamine-induced contractions on isolated guinea pig ileum
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 306.48, ALogP 3.34, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1ccc(N)cc1.Cl
InChIKey: FTAYIJLTOUDYSD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro for histamine H1 receptor antagonist activity against histamine-induced contractions on isolated guinea pig ileum
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.41, ALogP 1.79, HBA 4, HBD 1, PSA 49.57, QED 0.84
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1ccccc1.Cl
InChIKey: GXQFIEXOTQMHET-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro for histamine H1 receptor antagonist activity against histamine-induced contractions on isolated guinea pig ileum
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 264.39, ALogP 2.21, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1ccc(Br)cc1.Cl
InChIKey: FKLBTMNLRHQMRB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro for histamine H1 receptor antagonist activity against histamine-induced contractions on isolated guinea pig ileum
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 343.29, ALogP 2.97, HBA 3, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): Cc1ccc(C2SCC(=O)N2CCCN(C)C)cc1.Cl
InChIKey: ONMYNUQVPKBNPA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro for histamine H1 receptor antagonist activity against histamine-induced contractions on isolated guinea pig ileum
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 278.42, ALogP 2.52, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1ccc(F)cc1.Cl
InChIKey: BMMXKEZIZIATHR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro for histamine H1 receptor antagonist activity against histamine-induced contractions on isolated guinea pig ileum
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 282.38, ALogP 2.35, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1cccc([N+](=O)[O-])c1.Cl
InChIKey: GIJJWIWNUCMCCO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro for histamine H1 receptor antagonist activity against histamine-induced contractions on isolated guinea pig ileum
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.39, ALogP 2.12, HBA 5, HBD 0, PSA 66.69, QED 0.59
Compound (SMILES): COc1cccc(C2SCC(=O)N2CCCN(C)C)c1.Cl
InChIKey: LYHKFHSQGGJTLI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro for histamine H1 receptor antagonist activity against histamine-induced contractions on isolated guinea pig ileum
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.42, ALogP 2.22, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): Cc1cccc(C2SCC(=O)N2CCCN(C)C)c1.Cl
InChIKey: SWEICBQWLGLZIP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro for histamine H1 receptor antagonist activity against histamine-induced contractions on isolated guinea pig ileum
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 278.42, ALogP 2.52, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: NYZARMMYRVLGPS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro for histamine H1 receptor antagonist activity against histamine-induced contractions on isolated guinea pig ileum
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.39, ALogP 2.12, HBA 5, HBD 0, PSA 66.69, QED 0.59
Compound (SMILES): CN(C)CCN1C(=O)CSC1c1ccccc1.Cl
InChIKey: HBSAYLYNICRLKY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro for histamine H1 receptor antagonist activity against histamine-induced contractions on isolated guinea pig ileum
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.37, ALogP 1.82, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CCCCC1(CCCC)N[C@@H](c2nc(-c3ccccc3)cs2)Cc2c1[nH]c1ccccc21.Cl
InChIKey: KQFCDMOJHRNWQN-GJFSDDNBSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-3) subtype
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 443.66, ALogP 7.75, HBA 3, HBD 2, PSA 40.71, QED 0.29
Compound (SMILES): Cl.c1ccc(-c2c[nH]c(C3Cc4c([nH]c5ccccc45)C4(N3)C3CC5CC(C3)CC4C5)n2)cc1
InChIKey: SHSCERQCIDIYKO-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-3) subtype
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 434.59, ALogP 6.1, HBA 2, HBD 3, PSA 56.5, QED 0.36
Compound (SMILES): Cl.Cl.Nc1nc(C2=CCCN(CCc3ccccc3)C2)cs1
InChIKey: PHCRKMVMTPMTTG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]haloperidol binding for Dopamine receptor D2 in rat striatal membranes.
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 285.42, ALogP 3.06, HBA 4, HBD 1, PSA 42.15, QED 0.94
Compound (SMILES): CC(C)CCN1CCC=C(c2csc(N)n2)C1.Cl.Cl
InChIKey: LNTVCBJVEDBSTD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]haloperidol binding for Dopamine receptor D2 in rat striatal membranes.
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 251.4, ALogP 2.86, HBA 4, HBD 1, PSA 42.15, QED 0.89
Compound (SMILES): CCCCCCN1CCC=C(c2csc(N)n2)C1.Cl.Cl
InChIKey: LMARFCXYJMMYFW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]haloperidol binding for Dopamine receptor D2 in rat striatal membranes. (36%inhibition at 10 e-6 M)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 265.43, ALogP 3.39, HBA 4, HBD 1, PSA 42.15, QED 0.8
Compound (SMILES): CCCCCCCN1CCC=C(c2csc(N)n2)C1.Cl.Cl
InChIKey: TZTBOHNYECDPSM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]haloperidol binding for Dopamine receptor D2 in rat striatal membranes.
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 279.45, ALogP 3.78, HBA 4, HBD 1, PSA 42.15, QED 0.77
Compound (SMILES): CCCCN1CCC=C(c2csc(NC)n2)C1.Cl.Cl
InChIKey: CUFMHNZDLQXPGW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]haloperidol binding for Dopamine receptor D2 in rat striatal membranes. (25% inhibition at 10 e-6 M)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 251.4, ALogP 3.07, HBA 4, HBD 1, PSA 28.16, QED 0.87
Compound (SMILES): CCCN1CCC=C(c2csc(C)n2)C1.Cl.Cl
InChIKey: VBAWRHRIVOGJOY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]haloperidol binding for Dopamine receptor D2 in rat striatal membranes. (41% inhibition at 10 e-6 M)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 222.36, ALogP 2.95, HBA 3, HBD 0, PSA 16.13, QED 0.78
Compound (SMILES): CCCCN1CCC=C(c2csc(N)n2)C1.Cl.Cl
InChIKey: QPSBFCCEKIEHGC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]haloperidol binding for Dopamine receptor D2 in rat striatal membranes.
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 237.37, ALogP 2.61, HBA 4, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): CN1CCC=C(c2csc(N)n2)C1.Cl.Cl
InChIKey: SPGWFXXMCLKBTK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]haloperidol binding for Dopamine receptor D2 in rat striatal membranes.
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 195.29, ALogP 1.44, HBA 4, HBD 1, PSA 42.15, QED 0.74
Compound (SMILES): CCCN1CCCC(c2csc(N)n2)C1.Cl.Cl
InChIKey: XXWYECFOAMEAAC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]haloperidol binding for Dopamine receptor D2 in rat striatal membranes. (15% inhibition at 10 e-6 M)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 225.36, ALogP 2.31, HBA 4, HBD 1, PSA 42.15, QED 0.86
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN(C)C)C(=O)NCc1cnc(C)nc1N.Cl.Cl
InChIKey: NCBSFAILDALBSR-GAFHZLTCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro for inhibitory activity against human renin
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 794.05, ALogP 2.54, HBA 10, HBD 7, PSA 220.77, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN)C(=O)NCc1cnc(C)nc1N.Cl.Cl
InChIKey: NGWUKBKSRCRGHG-HUNZMEKXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro for inhibitory activity against human renin
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 780.03, ALogP 2.47, HBA 10, HBD 8, PSA 243.55, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)CC(C)(C)N)C(=O)NCc1cnc(C)nc1N.Cl.Cl
InChIKey: FRPMNICJIRAIAJ-GQOPQNLNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro for inhibitory activity against human renin
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 766, ALogP 2.08, HBA 10, HBD 8, PSA 243.55, QED 0.09
Compound (SMILES): Cl.O=C(OC1CCCCCC1)[C@H]1Cc2c(sc3ccccc23)CN1
InChIKey: BEHUBMNGNIRCDD-PKLMIRHRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity by measuring displacement of [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 55.2 nM (pChEMBL 7.260000228881836)
Descriptors: MW 329.47, ALogP 4.18, HBA 4, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): Cl.O=C(NC1CCCC1)[C@H]1Cc2c(sc3ccccc23)CN1
InChIKey: RJFLNRFVTFDPRV-PFEQFJNWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity by measuring displacement of [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 110.9 nM (pChEMBL 6.960000038146973)
Descriptors: MW 300.43, ALogP 2.97, HBA 3, HBD 2, PSA 41.13, QED 0.9
Compound (SMILES): Cl.O=C(NC1CCCCC1)[C@H]1Cc2c(sc3ccccc23)CN1
InChIKey: SHTHLAWARIXQGO-XFULWGLBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity by measuring displacement of [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 314.45, ALogP 3.36, HBA 3, HBD 2, PSA 41.13, QED 0.89
Compound (SMILES): CCC(CC)NC(=O)[C@H]1Cc2c(sc3ccccc23)CN1.Cl
InChIKey: BEMCLBRGBUKBAE-PFEQFJNWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity by measuring displacement of [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 126.5 nM (pChEMBL 6.900000095367432)
Descriptors: MW 302.44, ALogP 3.22, HBA 3, HBD 2, PSA 41.13, QED 0.91
Compound (SMILES): Cl.O=C(NC1CCCCC1O)[C@H]1Cc2c(sc3ccccc23)CN1
InChIKey: YOLCDDDMLLNQEF-NTICJULKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity by measuring displacement of [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 148.5 nM (pChEMBL 6.829999923706055)
Descriptors: MW 330.45, ALogP 2.34, HBA 4, HBD 3, PSA 61.36, QED 0.79
Compound (SMILES): CCCCCCNC(=O)[C@H]1Cc2c(sc3ccccc23)CN1.Cl
InChIKey: BORVXAKRYLZEAE-XFULWGLBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity by measuring displacement of [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 316.47, ALogP 3.61, HBA 3, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): Cl.O=C(NCC1CCCCC1)[C@H]1Cc2c(sc3ccccc23)CN1
InChIKey: MJFLHDYHUJWUPX-PKLMIRHRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity by measuring displacement of [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 328.48, ALogP 3.61, HBA 3, HBD 2, PSA 41.13, QED 0.9
Compound (SMILES): Cl.O=C(OC1CCCCC1)[C@H]1Cc2c(sc3ccccc23)CN1
InChIKey: CYYQEOWIHRAOTP-XFULWGLBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity by measuring displacement of [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 315.44, ALogP 3.79, HBA 4, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): Cl.O=C(Nc1ccccc1)[C@H]1Cc2c(sc3ccccc23)CN1
InChIKey: GJANOKMBIHAFIL-XFULWGLBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity by measuring displacement of [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 308.41, ALogP 3.55, HBA 3, HBD 2, PSA 41.13, QED 0.76
Compound (SMILES): Cl.O=C(NC1CCCCCC1)[C@H]1Cc2c(sc3ccccc23)CN1
InChIKey: SROPCEAPKFOEMJ-PKLMIRHRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity by measuring displacement of [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 328.48, ALogP 3.75, HBA 3, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CCCCCCCNC(=O)[C@H]1Cc2c(sc3ccccc23)CN1.Cl
InChIKey: JRJQNOPXZYUPQM-PKLMIRHRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 126.2 nM (pChEMBL 6.900000095367432)
Descriptors: MW 330.5, ALogP 4, HBA 3, HBD 2, PSA 41.13, QED 0.75
Compound (SMILES): Cl.O=C(NC1CCC1)[C@H]1Cc2c(sc3ccccc23)CN1
InChIKey: PUKFPPYDVHTUCU-BTQNPOSSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity by measuring displacement of [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 232.4 nM (pChEMBL 6.630000114440918)
Descriptors: MW 286.4, ALogP 2.58, HBA 3, HBD 2, PSA 41.13, QED 0.89
Compound (SMILES): Cl.O=C(NCc1ccc2c(c1)OCO2)[C@H]1Cc2c(sc3ccccc23)CN1
InChIKey: IPRJDKMLMDPMBH-XFULWGLBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity by measuring displacement of [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 366.44, ALogP 2.96, HBA 5, HBD 2, PSA 59.59, QED 0.75
Compound (SMILES): Cl.O=C(NC1CCCCCCC1)[C@H]1Cc2c(sc3ccccc23)CN1
InChIKey: JQENLYIBQWXNAO-UNTBIKODSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity by measuring displacement of [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 342.51, ALogP 4.14, HBA 3, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): Cl.O=C(NC12CC3CC(CC(C3)C1)C2)[C@H]1Cc2c(sc3ccccc23)CN1
InChIKey: HAAAWNKBFOTYME-IGERKYTNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity by measuring displacement of [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 61.6 nM (pChEMBL 7.210000038146973)
Descriptors: MW 366.53, ALogP 4, HBA 3, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CC(C)(C)C1CCC(NC(=O)[C@H]2Cc3c(sc4ccccc34)CN2)CC1.Cl
InChIKey: OQHKAUSSFBXSIJ-ZBMQDNEHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity by measuring displacement of [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 370.56, ALogP 4.64, HBA 3, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): CC1CCC(NC(=O)[C@H]2Cc3c(sc4ccccc34)CN2)CC1.Cl
InChIKey: JBPJKFMRWXSYMX-NKYAITBBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity by measuring displacement of [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 328.48, ALogP 3.61, HBA 3, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): CC1CCCCC1NC(=O)[C@H]1Cc2c(sc3ccccc23)CN1.Cl
InChIKey: WCTMUGRQISAFCG-PTCFVIMASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity by measuring displacement of [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 328.48, ALogP 3.61, HBA 3, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): Cl.O=C(OC1CCCC1)[C@H]1Cc2c(sc3ccccc23)CN1
InChIKey: BCGXAEFSBASJGJ-PFEQFJNWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity by measuring displacement of [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 120.6 nM (pChEMBL 6.920000076293945)
Descriptors: MW 301.41, ALogP 3.4, HBA 4, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): Cc1ccc(CNC(=O)[C@H]2Cc3c(sc4ccccc34)CN2)cc1.Cl
InChIKey: QEYWCZVKZRSYEY-UNTBIKODSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity by measuring displacement of [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 133.1 nM (pChEMBL 6.880000114440918)
Descriptors: MW 336.46, ALogP 3.54, HBA 3, HBD 2, PSA 41.13, QED 0.77
Compound (SMILES): C[C@H](NC(=O)[C@H]1Cc2c(sc3ccccc23)CN1)c1ccccc1.Cl
InChIKey: OLKLYYGNTKPDGX-OZIFAFRSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity by measuring displacement of [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 58.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 336.46, ALogP 3.79, HBA 3, HBD 2, PSA 41.13, QED 0.76
Compound (SMILES): Cl.O=C(NN1CCCCC1)[C@H]1Cc2c(sc3ccccc23)CN1
InChIKey: MRRPGASNXMLBCG-PFEQFJNWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity by measuring displacement of [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 210.9 nM (pChEMBL 6.679999828338623)
Descriptors: MW 315.44, ALogP 2.43, HBA 4, HBD 2, PSA 44.37, QED 0.89
Compound (SMILES): Cl.O=C(OC1CCCCCCC1)[C@H]1Cc2c(sc3ccccc23)CN1
InChIKey: SWOMIBAGFDPELO-UNTBIKODSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity by measuring displacement of [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 67.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 343.49, ALogP 4.57, HBA 4, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCN)c4c3)CC2)cc1.Cl.O
InChIKey: PJIDVFZQECZKOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to recombinant human 5-hydroxytryptamine 1D receptor alpha
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 500.63, ALogP 1.62, HBA 6, HBD 3, PSA 124, QED 0.41
Compound (SMILES): Cl.O=C1CSC(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: KLDCUHYOYKOFOF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity for rat striatal Dopamine receptor D2 labeled with [3H]spiperone
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 390.53, ALogP 2.89, HBA 7, HBD 0, PSA 56.75, QED 0.71
Compound (SMILES): Cl.c1ccc2c(N3CCNCC3)noc2c1
InChIKey: QSXYQRWLEGCKEW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity for rat striatal Dopamine receptor D2 labeled with [3H]spiperone
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 203.25, ALogP 1.24, HBA 4, HBD 1, PSA 41.3, QED 0.76
Compound (SMILES): Cl.c1ccc2c(c1)NSC2N1CCNCC1
InChIKey: UAXGSDWDGBAQRN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity for rat striatal Dopamine receptor D2 labeled with [3H]spiperone
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 221.33, ALogP 1.66, HBA 4, HBD 2, PSA 27.3, QED 0.71
Compound (SMILES): CCCC1(C)CC(=O)N(CCCCN2CCN(c3nsc4ccccc34)CC2)C(=O)C1.Cl
InChIKey: QCOAOMADZDCMHQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity for rat striatal Dopamine receptor D2 labeled with [3H]spiperone
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 442.63, ALogP 4.15, HBA 6, HBD 0, PSA 56.75, QED 0.45
Compound (SMILES): CCC1(CC)CC(=O)N(CCCCN2CCN(c3nsc4ccccc34)CC2)C(=O)C1.Cl
InChIKey: XTKFAOZWQPWNKA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity for rat striatal Dopamine receptor D2 labeled with [3H]spiperone
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 442.63, ALogP 4.15, HBA 6, HBD 0, PSA 56.75, QED 0.45
Compound (SMILES): Cl.O=C1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: CTRJTRQABSKQQL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity for rat striatal Dopamine receptor D2 labeled with [3H]spiperone
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 444.63, ALogP 4.21, HBA 7, HBD 0, PSA 56.75, QED 0.62
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3cccc(CNCCCCCCNCCSSCCNCCCCCCNCc4cccc(C(=O)N(C)CCCCCCN(C)c5nc(N)c6cc(OC)c(OC)cc6n5)c4)c3)nc(N)c2cc1OC.Cl
InChIKey: JTGIGLMHHVHYHJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist affinity [non competitive (irreversible)] at alpha-1A-adrenoceptors on isolated prostatic Vas deferens from rat
Measurement: IC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 1277.81
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccccc3CNCCCCCCNCCSSCCNCCCCCCNCc3ccccc3C(=O)N(C)CCCCCCN(C)c3nc(N)c4cc(OC)c(OC)cc4n3)nc(N)c2cc1OC.Cl
InChIKey: MBLFCMOZLVTRNN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist affinity [non competitive (irreversible)] at alpha-1A-adrenoceptors on isolated prostatic Vas deferens from rat
Measurement: IC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 1277.81
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccc(CNCCCCCCNCCSSCCNCCCCCCNCc4ccc(C(=O)N(C)CCCCCCN(C)c5nc(N)c6cc(OC)c(OC)cc6n5)cc4)cc3)nc(N)c2cc1OC.Cl
InChIKey: YMWOPVZIPSLTGP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist affinity [non competitive (irreversible)] at alpha-1A-adrenoceptors on isolated prostatic Vas deferens from rat
Measurement: IC50 = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 1277.81
Compound (SMILES): COc1ccc2c(C)nc(CCCCCCC(=O)c3ccccc3)n2n1.Cl
InChIKey: IJCMSHYWSDEGTC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against reverse transcriptase of HIV-1 (RT)
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 351.45, ALogP 4.42, HBA 5, HBD 0, PSA 56.49, QED 0.42
Compound (SMILES): CSc1ccc2c(C)nc(CCCCCCC(=O)c3ccccc3)n2n1.Cl
InChIKey: BOJJBWCFLJUHLM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against reverse transcriptase of HIV-1 (RT)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 367.52, ALogP 5.14, HBA 5, HBD 0, PSA 47.26, QED 0.3
Compound (SMILES): Cl.c1ccc([C@H]2C[C@@H]2CN2CCN(c3ncccn3)CC2)cc1
InChIKey: YVTLZZCENFIJKX-GBNZRNLASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine receptor D2 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 294.4, ALogP 2.4, HBA 4, HBD 0, PSA 32.26, QED 0.87
Compound (SMILES): Cl.c1ccc([C@H]2C[C@@H]2CN2CCN(c3ccccn3)CC2)cc1
InChIKey: QWRKEBNZXSGCAZ-JAXOOIEVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine receptor D2 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 293.41, ALogP 3.01, HBA 3, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCN2CCC3(CC2)CC(=O)c2cc(NS(C)(=O)=O)ccc2O3)cc1.Cl
InChIKey: LWHLWTQBPYFLMS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Compound was evaluated for binding affinity at bovine brain Alpha-1 adrenergic receptor in a filtration-based assay using [3H]prazosin as the radioligand
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 507.63, ALogP 2.47, HBA 7, HBD 2, PSA 121.88, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3ccc(C#N)cc3)CC1)O2.Cl
InChIKey: NIXLVHJUBZMPSI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Compound was evaluated for binding affinity at bovine brain Alpha-1 adrenergic receptor in a filtration-based assay using [3H]prazosin as the radioligand
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 439.54, ALogP 2.97, HBA 6, HBD 1, PSA 99.5, QED 0.77
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3ccccc3)CC1)O2.Cl
InChIKey: WNAZKEWVTMUQKO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Compound was evaluated for binding affinity at bovine brain Alpha-1 adrenergic receptor in a filtration-based assay using [3H]prazosin as the radioligand
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 414.53, ALogP 3.1, HBA 5, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)CCC1(CCN(CCc3ccc4nonc4c3)CC1)O2.Cl
InChIKey: YLGAKNOXPNICCJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Compound was evaluated for binding affinity at bovine brain Alpha-1 adrenergic receptor in a filtration-based assay using [3H]prazosin as the radioligand
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 442.54, ALogP 3, HBA 7, HBD 1, PSA 97.56, QED 0.65
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)C(O)CC1(CCN(CCc3ccc4nonc4c3)CC1)O2.Cl
InChIKey: DTIIARNOWDUZRT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Compound was evaluated for binding affinity at bovine brain Alpha-1 adrenergic receptor in a filtration-based assay using [3H]prazosin as the radioligand
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 458.54, ALogP 2.49, HBA 8, HBD 2, PSA 117.79, QED 0.6
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3ccc([N+](=O)[O-])cc3)CC1)O2.Cl
InChIKey: NMMVGHQUUOGSNT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Compound was evaluated for binding affinity at bovine brain Alpha-1 adrenergic receptor determined in a filtration-based assay using [3H]prazosin as the radioligand.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 459.52, ALogP 3.01, HBA 7, HBD 1, PSA 118.85, QED 0.52
Compound (SMILES): Cl.N#CC(c1cccnc1)N1CCN(C(=O)CNCCCc2ccccc2)CC1
InChIKey: BZFFDMXNLQAXAU-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 377.49, ALogP 2.01, HBA 5, HBD 1, PSA 72.26, QED 0.71
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(CN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2.Cl.Cl
InChIKey: KJGXSMZHYBXPIS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 520.72, ALogP 4.21, HBA 8, HBD 1, PSA 68.2, QED 0.63
Compound (SMILES): Cl.c1ccc(C(OCCN2CCC3CCC(C2)N3)c2ccccc2)cc1
InChIKey: FUVLLNBBAOQOIU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for rat Dopamine transporter.
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 336.48, ALogP 3.62, HBA 3, HBD 1, PSA 24.5, QED 0.87
Compound (SMILES): Cl.Fc1ccc(C(OCCN2CCC3CCC(C2)N3CCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: BDTAKUVKDFYPOS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for rat Dopamine transporter.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 490.64, ALogP 6.24, HBA 3, HBD 0, PSA 15.71, QED 0.33