lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2nc3n(c(=O)c2c1)CCCN3Cc1ccccc1
InChIKey: ULAYCSDZXUIYAF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 89125.09 nM (pChEMBL 4.050000190734863)
Descriptors: MW 448.57, ALogP 4.87, HBA 6, HBD 1, PSA 76.46, QED 0.47
Compound (SMILES): CCCCNC(=O)Oc1ccc2nc3n(c(=O)c2c1)CCCN3CCCN1CCCCC1
InChIKey: SNKRAFDRMZTISF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 441.58, ALogP 3.37, HBA 7, HBD 1, PSA 79.7, QED 0.63
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2nc3n(c(=O)c2c1)CCCN3CCCN1CCCCC1
InChIKey: VTZMXRQFIWAQNE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 483.66, ALogP 4.54, HBA 7, HBD 1, PSA 79.7, QED 0.47
Compound (SMILES): COc1cccc(NC(=O)Oc2ccc3nc4n(c(=O)c3c2)CCCN4CCCN2CCCCC2)c1
InChIKey: NMDKFSXTBSEUJX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 491.59, ALogP 4.1, HBA 8, HBD 1, PSA 88.93, QED 0.53
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3nc4n(c(=O)c3c2)CCCN4CCCN2CCCCC2)cc1
InChIKey: CFFQXSKNVOXHTG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 503.65, ALogP 5.22, HBA 7, HBD 1, PSA 79.7, QED 0.48
Compound (SMILES): CN1C2=NCCCN2C(=O)c2cc(OCc3ccccc3)ccc21
InChIKey: HNMPUPYMXKWLFH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 321.38, ALogP 2.92, HBA 4, HBD 0, PSA 45.14, QED 0.87
Compound (SMILES): CN1C2=NCCCN2C(=O)c2cc(O)ccc21
InChIKey: WVCUFSLRUAOKQS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 231.25, ALogP 1.04, HBA 4, HBD 1, PSA 56.14, QED 0.73
Compound (SMILES): CCCCNC(=O)Oc1ccc2c(c1)C(=O)N1CCCN=C1N2C
InChIKey: ZKNIQABVXKHRSF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 330.39, ALogP 2.23, HBA 5, HBD 1, PSA 74.24, QED 0.86
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)C(=O)N1CCCN=C1N2C
InChIKey: RMZRMSKMLCFSBA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 372.47, ALogP 3.4, HBA 5, HBD 1, PSA 74.24, QED 0.74
Compound (SMILES): COc1cccc(NC(=O)Oc2ccc3c(c2)C(=O)N2CCCN=C2N3C)c1
InChIKey: XGVQBQUDJBASND-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 380.4, ALogP 2.96, HBA 6, HBD 1, PSA 83.47, QED 0.89
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)C(=O)N2CCCN=C2N3C)cc1
InChIKey: GQKSVFIRHIIXHW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 392.46, ALogP 4.07, HBA 5, HBD 1, PSA 74.24, QED 0.85
Compound (SMILES): CN1C2=NCCCN2C(=O)c2cc(OC(=O)Nc3ccc(C(C)(C)C)cc3)ccc21
InChIKey: MPIQCKCYQIBHGA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 406.49, ALogP 4.25, HBA 5, HBD 1, PSA 74.24, QED 0.81
Compound (SMILES): CN1CCCN2Cc3cc(OCc4ccccc4)ccc3N=C12
InChIKey: QXURMWHUVFTMOU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 307.4, ALogP 3.4, HBA 4, HBD 0, PSA 28.07, QED 0.87
Compound (SMILES): CN1CCCN2Cc3cc(O)ccc3N=C12
InChIKey: RJSYHEJMNNANCF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 217.27, ALogP 1.53, HBA 4, HBD 1, PSA 39.07, QED 0.72
Compound (SMILES): CCCCNC(=O)Oc1ccc2c(c1)CN1CCCN(C)C1=N2
InChIKey: SYONFHJXDJMXOQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 316.41, ALogP 2.71, HBA 5, HBD 1, PSA 57.17, QED 0.87
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCCN(C)C1=N2
InChIKey: QPNRBRHJXWGYRU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 358.49, ALogP 3.88, HBA 5, HBD 1, PSA 57.17, QED 0.75
Compound (SMILES): O=c1c2cc(O)ccc2nc2n1CCCN2
InChIKey: SQPUWEQANTVMHG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC iodide substrate by DTNB based assay
Measurement: IC50 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 217.23, ALogP 0.92, HBA 5, HBD 2, PSA 67.15, QED 0.69
Compound (SMILES): CNc1nc(-c2ccc3ccccc3c2)cs1
InChIKey: MJSVZUUDBUUQDH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor transcriptional activity in human LNCaP cells after 3 days by eGFP assay
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 240.33, ALogP 4.01, HBA 3, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): Oc1ccc2nc(N3CCOCC3)sc2c1
InChIKey: XRQSMBADERZPGX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor transcriptional activity in human LNCaP cells after 3 days by eGFP assay
Measurement: IC50 = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 236.3, ALogP 1.84, HBA 5, HBD 1, PSA 45.59, QED 0.82
Compound (SMILES): c1ccc(-c2ccc(N3CCOCC3)s2)cc1
InChIKey: YDTNDUBELLDKIG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor transcriptional activity in human LNCaP cells after 3 days by eGFP assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 245.35, ALogP 3.25, HBA 3, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): FC(F)(F)c1cccc(-c2csc(N3CCOCC3)n2)c1
InChIKey: KZHRDJURFMRUCM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor transcriptional activity in human LNCaP cells after 3 days by eGFP assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 314.33, ALogP 3.67, HBA 4, HBD 0, PSA 25.36, QED 0.85
Compound (SMILES): Cc1ccc(C)c(-c2csc(N3CCOCC3)n2)c1
InChIKey: CYURSTNYTDPCSR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor transcriptional activity in human LNCaP cells after 3 days by eGFP assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 274.39, ALogP 3.26, HBA 4, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): c1ccc(-c2csc(N3CCCCC3)n2)cc1
InChIKey: QWDSVKYWKIRRBD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor transcriptional activity in human LNCaP cells after 3 days by eGFP assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 244.36, ALogP 3.8, HBA 3, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): c1ccc(-c2cc(N3CCOCC3)cs2)cc1
InChIKey: SFBJRLYAUGETSK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor transcriptional activity in human LNCaP cells after 3 days by eGFP assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 245.35, ALogP 3.25, HBA 3, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): Nc1ccccc1-c1csc(N2CCOCC2)n1
InChIKey: QLCPZJPIEQLSPG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor transcriptional activity in human LNCaP cells after 3 days by eGFP assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 261.35, ALogP 2.23, HBA 5, HBD 1, PSA 51.38, QED 0.84
Compound (SMILES): N#Cc1ccc(-c2ccc(N3CCOCC3)s2)cc1
InChIKey: SVPOIJXMXCMIIM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor transcriptional activity in human LNCaP cells after 3 days by eGFP assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 270.36, ALogP 3.12, HBA 4, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): FC(F)(F)[C@H]1CN(c2nc(-c3ccccc3)cs2)CCO1
InChIKey: LXOUZHWJHZGPIT-GFCCVEGCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor transcriptional activity in human LNCaP cells after 3 days by eGFP assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 314.33, ALogP 3.58, HBA 4, HBD 0, PSA 25.36, QED 0.85
Compound (SMILES): Clc1ccc(-c2csc(N3CCOCC3)n2)c(Cl)c1
InChIKey: IXDNGVLGGCIRDA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor transcriptional activity in human LNCaP cells after 3 days by eGFP assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 315.22, ALogP 3.95, HBA 4, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): Clc1ccc(-c2csc(N3CCOCC3)n2)cc1Cl
InChIKey: BTFCXWCZWYFTAT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor transcriptional activity in human LNCaP cells after 3 days by eGFP assay
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 315.22, ALogP 3.95, HBA 4, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): Oc1ccc(-c2nc(-c3c[nH]c4ccccc34)cs2)cc1
InChIKey: GKUHULKDFFMLAW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor transcriptional activity in human LNCaP cells after 3 days by eGFP assay
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 292.36, ALogP 4.66, HBA 3, HBD 2, PSA 48.91, QED 0.56
Compound (SMILES): CCc1sc(N2CCOCC2)nc1-c1ccccc1
InChIKey: WOQWKMLSWYGMTK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor transcriptional activity in human LNCaP cells after 3 days by eGFP assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 274.39, ALogP 3.21, HBA 4, HBD 0, PSA 25.36, QED 0.86
Compound (SMILES): Brc1ncn(-c2csc(N3CCOCC3)n2)c1Br
InChIKey: KEFGZKYLWGZFFS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor transcriptional activity in human LNCaP cells after 3 days by eGFP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 394.09, ALogP 2.69, HBA 6, HBD 0, PSA 43.18, QED 0.79
Compound (SMILES): COc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F
InChIKey: UZZZYERDPQSGCX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor transcriptional activity in human LNCaP cells after 3 days by eGFP assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 312.34, ALogP 2.93, HBA 5, HBD 0, PSA 34.59, QED 0.87
Compound (SMILES): Cc1scc(-c2csc(N3CCOCC3)n2)c1C
InChIKey: GCXNIGLPLHYLPN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor transcriptional activity in human LNCaP cells after 3 days by eGFP assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 280.42, ALogP 3.33, HBA 5, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): c1cc(-c2csc(N3CCOCC3)n2)cs1
InChIKey: SUJYIRQHUMGFBX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor transcriptional activity in human LNCaP cells after 3 days by eGFP assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 252.36, ALogP 2.71, HBA 5, HBD 0, PSA 25.36, QED 0.82
Compound (SMILES): Oc1c(F)cccc1-c1csc(N2CCOCC2)n1
InChIKey: PAYWHKLIJILMJY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor transcriptional activity in human LNCaP cells after 3 days by eGFP assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 280.32, ALogP 2.49, HBA 5, HBD 1, PSA 45.59, QED 0.92
Compound (SMILES): COc1cc(F)ccc1-c1csc(N2CCOCC2)n1
InChIKey: BXSSVHAUFVXKOC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor transcriptional activity in human LNCaP cells after 3 days by eGFP assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 294.35, ALogP 2.79, HBA 5, HBD 0, PSA 34.59, QED 0.87
Compound (SMILES): Clc1ncn(-c2csc(N3CCOCC3)n2)c1Br
InChIKey: CHYLBZAFNCKKHM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor transcriptional activity in human LNCaP cells after 3 days by eGFP assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 349.64, ALogP 2.58, HBA 6, HBD 0, PSA 43.18, QED 0.84
Compound (SMILES): Clc1ncn(-c2csc(N3CCOCC3)n2)c1Cl
InChIKey: QNYQWWYFKVFUMS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor transcriptional activity in human LNCaP cells after 3 days by eGFP assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 305.19, ALogP 2.47, HBA 6, HBD 0, PSA 43.18, QED 0.85
Compound (SMILES): Oc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F
InChIKey: MSJISRJFQIZJOG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor transcriptional activity in human LNCaP cells after 3 days by eGFP assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 298.31, ALogP 2.63, HBA 5, HBD 1, PSA 45.59, QED 0.93
Compound (SMILES): Clc1cn(-c2csc(N3CCOCC3)n2)cn1
InChIKey: AVMHMONGKJAANX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor transcriptional activity in human LNCaP cells after 3 days by eGFP assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 270.75, ALogP 1.82, HBA 6, HBD 0, PSA 43.18, QED 0.83
Compound (SMILES): Oc1cc(F)ccc1-c1csc(N2CCOCC2)n1
InChIKey: BBWODNAIFWMCQL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor transcriptional activity in human LNCaP cells after 3 days by eGFP assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 280.32, ALogP 2.49, HBA 5, HBD 1, PSA 45.59, QED 0.92
Compound (SMILES): Clc1c(Br)ncn1-c1csc(N2CCOCC2)n1
InChIKey: COBXJIPBGZVCRY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor transcriptional activity in human LNCaP cells after 3 days by eGFP assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 349.64, ALogP 2.58, HBA 6, HBD 0, PSA 43.18, QED 0.84
Compound (SMILES): Ic1ncn(-c2csc(N3CCOCC3)n2)c1I
InChIKey: RTVWYYGYVBAFBZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor transcriptional activity in human LNCaP cells after 3 days by eGFP assay
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 488.09, ALogP 2.37, HBA 6, HBD 0, PSA 43.18, QED 0.61
Compound (SMILES): Clc1ncn(-c2csc(N3CCOCC3)n2)c1I
InChIKey: XIRMGJLGVUFNAD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor transcriptional activity in human LNCaP cells after 3 days by eGFP assay
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 396.64, ALogP 2.42, HBA 6, HBD 0, PSA 43.18, QED 0.73
Compound (SMILES): Brc1cn(-c2csc(N3CCOCC3)n2)cn1
InChIKey: KXZVRTLDYAXZLO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor transcriptional activity in human LNCaP cells after 3 days by eGFP assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 315.2, ALogP 1.93, HBA 6, HBD 0, PSA 43.18, QED 0.85
Compound (SMILES): Cc1ncn(-c2csc(N3CCOCC3)n2)c1C
InChIKey: NFHAJFWSOXXZES-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor transcriptional activity in human LNCaP cells after 3 days by eGFP assay
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 264.35, ALogP 1.78, HBA 6, HBD 0, PSA 43.18, QED 0.83
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccccc2)C2CCCC(N3CCC(O)C3)C21
InChIKey: UDULYXFKIFOLFG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]Cl-977 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 502.49, ALogP 4.24, HBA 4, HBD 1, PSA 47.02, QED 0.66
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCNC2CCCC(N3CCCC3)C21
InChIKey: LWDJYEJRZVMWMH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]Cl-977 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 396.36, ALogP 3.35, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCNC2CCCC(N3CCC(O)C3)C21
InChIKey: RDLSULOPTIRHKK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 412.36, ALogP 2.32, HBA 4, HBD 2, PSA 55.81, QED 0.8
Compound (SMILES): CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C1CCCC2N1CCCC1
InChIKey: CQXHKVAZLJKFTQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]Cl-977 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 410.39, ALogP 3.7, HBA 3, HBD 0, PSA 26.79, QED 0.76
Compound (SMILES): CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C1CCCC2N1CCC(O)C1
InChIKey: CMXMFMTUSBCGOU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]Cl-977 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 426.39, ALogP 2.67, HBA 4, HBD 1, PSA 47.02, QED 0.81
Compound (SMILES): CCCCN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCCC3)CCCC21
InChIKey: QZYMRJVVDVLWFH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]Cl-977 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 452.47, ALogP 4.87, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): COc1ccc(CN2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C3C(N4CCCC4)CCCC32)cc1
InChIKey: QBCJXEWVKYBDNG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]Cl-977 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 516.51, ALogP 5.27, HBA 4, HBD 0, PSA 36.02, QED 0.52
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccccn2)C2CCCC(N3CCCC3)C21
InChIKey: QBDNZJPBHCOONA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]Cl-977 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 487.48, ALogP 4.66, HBA 4, HBD 0, PSA 39.68, QED 0.62
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2cnc[nH]2)C2CCCC(N3CCCC3)C21
InChIKey: BXXLIKZKZZPALA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]Cl-977 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 476.45, ALogP 3.99, HBA 4, HBD 1, PSA 55.47, QED 0.71
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2cnc[nH]2)C2CCCC(N3CCC(O)C3)C21
InChIKey: RIBPNVGFVDGCPR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone from human mu opioid receptor expressed in CHO-K1 cells by scintillation counting analysis
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 492.45, ALogP 2.96, HBA 5, HBD 2, PSA 75.7, QED 0.67
Compound (SMILES): O=C(c1ccccc1)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCCC3)CCCC21
InChIKey: CPAFHNAQSDUSBQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]Cl-977 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 500.47, ALogP 4.91, HBA 3, HBD 0, PSA 43.86, QED 0.6
Compound (SMILES): O=C(c1ccccc1)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCC(O)C3)CCCC21
InChIKey: GYDBFCZWDBDGQW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]Cl-977 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 516.47, ALogP 3.88, HBA 4, HBD 1, PSA 64.09, QED 0.67
Compound (SMILES): CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCCC3)CCCC21
InChIKey: WYIGAGMGNRKYEG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]Cl-977 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.4, ALogP 3.61, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): CCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCCC3)CCCC21
InChIKey: VEGAAHPOHDZSNL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]Cl-977 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 452.43, ALogP 4, HBA 3, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCC(O)C3)CCCC21
InChIKey: BEWAPTMRQKYOSC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]Cl-977 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 470.4, ALogP 2.8, HBA 5, HBD 1, PSA 73.32, QED 0.74
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCCC3)CCCC21
InChIKey: QBPJJWQYSRZQSP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]Cl-977 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 468.43, ALogP 4.22, HBA 4, HBD 0, PSA 53.09, QED 0.66
Compound (SMILES): O=C(O)CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCC(O)C3)CCCC21
InChIKey: ZTJTUFWQZLVAEU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]Cl-977 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 498.41, ALogP 2.04, HBA 5, HBD 2, PSA 101.39, QED 0.6
Compound (SMILES): COC(=O)CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCCC3)CCCC21
InChIKey: VTGDXEOYAHUUHD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]Cl-977 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 496.44, ALogP 3.16, HBA 5, HBD 0, PSA 70.16, QED 0.46
Compound (SMILES): COC(=O)CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCC(O)C3)CCCC21
InChIKey: UCUBPXJOIVMFGZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]Cl-977 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 512.43, ALogP 2.13, HBA 6, HBD 1, PSA 90.39, QED 0.48
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@H]3CCC[C@H]3C3CCCC3)c2s1
InChIKey: LMKMYJGZBLESNG-NOLJZWGESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]7-HO-PIPAT from human D3R expressed in HEK cells
Measurement: Ki = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 362.5, ALogP 3.28, HBA 5, HBD 4, PSA 85.35, QED 0.66
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@H]3CCC[C@@H]3C3CCCC3)c2s1
InChIKey: LMKMYJGZBLESNG-INWMFGNUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta1 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 362.5, ALogP 3.28, HBA 5, HBD 4, PSA 85.35, QED 0.66
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@@H]3CCC[C@@H]3C3CCCCC3)c2s1
InChIKey: HYNOMSZTPOUFRQ-UNEWFSDZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]7-HO-PIPAT from human D3R expressed in HEK cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 376.52, ALogP 3.67, HBA 5, HBD 4, PSA 85.35, QED 0.64
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@H]3CCC[C@H]3C3CCCCC3)c2s1
InChIKey: HYNOMSZTPOUFRQ-QRTARXTBSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta1 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 376.52, ALogP 3.67, HBA 5, HBD 4, PSA 85.35, QED 0.64
Compound (SMILES): CC(C)[C@H]1CCC[C@H]1NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12
InChIKey: PFGBBCQUFOGHGT-QKCSRTOESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]7-HO-PIPAT from human D3R expressed in HEK cells
Measurement: Ki = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 336.46, ALogP 2.74, HBA 5, HBD 4, PSA 85.35, QED 0.68
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@@H]3CCC[C@@H]3CCc3ccccc3)c2s1
InChIKey: TXOCLBKURYXNCG-SUMDDJOVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta1 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 398.53, ALogP 3.72, HBA 5, HBD 4, PSA 85.35, QED 0.49
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@@H]3CCC[C@@H]3c3ccccc3)c2s1
InChIKey: IAEPLCQQQMHCHK-UNEWFSDZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]7-HO-PIPAT from human D3R expressed in HEK cells
Measurement: Ki = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 370.47, ALogP 3.25, HBA 5, HBD 4, PSA 85.35, QED 0.56
Compound (SMILES): Cc1ccccc1[C@H]1CCC[C@H]1NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12
InChIKey: JMWPNBKHGFORBT-KYJSFNMBSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta1 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 384.5, ALogP 3.56, HBA 5, HBD 4, PSA 85.35, QED 0.54
Compound (SMILES): Cc1cccc([C@H]2CCC[C@H]2NC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: OPOCRJLNNIBIIH-KYJSFNMBSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta1 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 384.5, ALogP 3.56, HBA 5, HBD 4, PSA 85.35, QED 0.54
Compound (SMILES): Cc1ccc([C@H]2CCC[C@H]2NC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIKey: NIWPZKYAFLVDMU-KYJSFNMBSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta1 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 384.5, ALogP 3.56, HBA 5, HBD 4, PSA 85.35, QED 0.54
Compound (SMILES): CCc1cccc([C@H]2CCC[C@H]2NC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: ORLPGYDVWSWYGK-SUMDDJOVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta1 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 398.53, ALogP 3.82, HBA 5, HBD 4, PSA 85.35, QED 0.51
Compound (SMILES): CCOc1cccc([C@H]2CCC[C@H]2NC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: IHESCUFUOPLPNI-SUMDDJOVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 414.53, ALogP 3.65, HBA 6, HBD 4, PSA 94.58, QED 0.47
Compound (SMILES): CCCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIKey: CDDUMSDWPMBQGF-KRWDZBQOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta1 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 372.49, ALogP 3.11, HBA 5, HBD 4, PSA 85.35, QED 0.46
Compound (SMILES): CCCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: SPZVYNXXPJLBRR-KRWDZBQOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta1 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 372.49, ALogP 3.11, HBA 5, HBD 4, PSA 85.35, QED 0.46
Compound (SMILES): CC(C)Cc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIKey: WNDBXZVUUVHVNV-SFHVURJKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta1 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 386.52, ALogP 3.36, HBA 5, HBD 4, PSA 85.35, QED 0.45
Compound (SMILES): CCCCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: OXZWTDWFMODERJ-SFHVURJKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta1 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 386.52, ALogP 3.5, HBA 5, HBD 4, PSA 85.35, QED 0.42
Compound (SMILES): CCCCOc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIKey: FUOWDZYYVJJPIW-SFHVURJKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta1 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 402.52, ALogP 3.34, HBA 6, HBD 4, PSA 94.58, QED 0.39
Compound (SMILES): CCCCOc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: OMKRQXYKQXMQEL-SFHVURJKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta1 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 402.52, ALogP 3.34, HBA 6, HBD 4, PSA 94.58, QED 0.39
Compound (SMILES): Cc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1C
InChIKey: BHMCEZLZQQHWJW-INIZCTEOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 358.46, ALogP 2.78, HBA 5, HBD 4, PSA 85.35, QED 0.51
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCC(=O)N[C@H](C)CO)c1
InChIKey: MFZXUEJVICGPCI-GOSISDBHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 379.54, ALogP 4.34, HBA 4, HBD 3, PSA 78.79, QED 0.4
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)N[C@H](C)CO)c1
InChIKey: BTLAIEFBUBEOTH-OAQYLSRUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 264.4 nM (pChEMBL 6.579999923706055)
Descriptors: MW 421.62, ALogP 5.51, HBA 4, HBD 3, PSA 78.79, QED 0.27
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCC(=O)N[C@H](C)CO)c1
InChIKey: DYDSGKCYBXVVEY-OAQYLSRUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 435.65, ALogP 5.86, HBA 4, HBD 3, PSA 78.79, QED 0.27
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCC(=O)N[C@H](C)CO)c1
InChIKey: HYJHPLCRPMDXJM-XMMPIXPASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 132.2 nM (pChEMBL 6.880000114440918)
Descriptors: MW 477.73, ALogP 7.03, HBA 4, HBD 3, PSA 78.79, QED 0.18
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NC(CO)CO)c1
InChIKey: LFPJZJBCLWKHPJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 437.62, ALogP 4.48, HBA 5, HBD 4, PSA 99.02, QED 0.24
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCC(=O)NC(CO)CO)c1
InChIKey: QQIJWOFYHMNSTN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 451.65, ALogP 4.83, HBA 5, HBD 4, PSA 99.02, QED 0.24
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCC(=O)NC(CO)CO)c1
InChIKey: YMVSXVUOZDQSQE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 493.73, ALogP 6, HBA 5, HBD 4, PSA 99.02, QED 0.16
Compound (SMILES): CCCCCCc1ccc(O)cc1OCCCCCCCCCCC(=O)NC(CO)CO
InChIKey: LMZGDKHLJPLHIW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 451.65, ALogP 4.87, HBA 5, HBD 4, PSA 99.02, QED 0.21
Compound (SMILES): CCCCCCc1ccc(OCCCCCCCCCCC(=O)NC(CO)CO)cc1O
InChIKey: CYXMVQWEPUBKQF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 451.65, ALogP 4.87, HBA 5, HBD 4, PSA 99.02, QED 0.21
Compound (SMILES): C=CCNC(=O)CCCCCCCCCCOc1cc(O)cc(CCCCC)c1
InChIKey: LHHZAFVHCIKBRM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 136.3 nM (pChEMBL 6.869999885559082)
Descriptors: MW 403.61, ALogP 6.32, HBA 3, HBD 2, PSA 58.56, QED 0.22
Compound (SMILES): C=CCNC(=O)CCCCCCCOc1cc(O)cc(C(C)(C)CCCCCC)c1
InChIKey: IDSPJWVYIKNBSP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 7.22 nM (pChEMBL 8.140000343322754)
Descriptors: MW 417.63, ALogP 6.66, HBA 3, HBD 2, PSA 58.56, QED 0.22
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NCC(F)(F)F)c1
InChIKey: YWPZCFAPNHFVHT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 445.57, ALogP 6.69, HBA 3, HBD 2, PSA 58.56, QED 0.26
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCC(=O)NCC(F)(F)F)c1
InChIKey: GIVJXDXWVBZEPR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 459.59, ALogP 7.04, HBA 3, HBD 2, PSA 58.56, QED 0.26
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)Nc2ccccc2)c1
InChIKey: IDSXYABJGCZJJZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 439.64, ALogP 7.65, HBA 3, HBD 2, PSA 58.56, QED 0.25
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NCc2ccccc2)c1
InChIKey: XPUSKIRYBYTULV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 453.67, ALogP 7.33, HBA 3, HBD 2, PSA 58.56, QED 0.23
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIKey: MZJRFMCSGQQDRR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 497.76, ALogP 8.1, HBA 3, HBD 2, PSA 58.56, QED 0.21
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIKey: HFYNLAGRWVGBJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 511.79, ALogP 8.44, HBA 3, HBD 2, PSA 58.56, QED 0.22
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIKey: GEXKQASKTSQDAL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 553.87, ALogP 9.61, HBA 3, HBD 2, PSA 58.56, QED 0.17
Compound (SMILES): CCCCCCc1c(O)cccc1OCCCCCCCCCCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: RRAKNYASVPYGBW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 511.79, ALogP 8.49, HBA 3, HBD 2, PSA 58.56, QED 0.19
Compound (SMILES): CCCCCCc1ccc(OCCCCCCCCCCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1O
InChIKey: NWFLYJVSUKRJDH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 511.79, ALogP 8.49, HBA 3, HBD 2, PSA 58.56, QED 0.19
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NN(C)C)c1
InChIKey: DOUCVXLMZKRXNQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 845.5 nM (pChEMBL 6.070000171661377)
Descriptors: MW 406.61, ALogP 5.61, HBA 4, HBD 2, PSA 61.8, QED 0.26
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NN2CCCCC2)c1
InChIKey: GPHOKHCFDSGUDR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 1782 nM (pChEMBL 5.75)
Descriptors: MW 446.68, ALogP 6.53, HBA 4, HBD 2, PSA 61.8, QED 0.27
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCCNC(=O)C2CC2)c1
InChIKey: MVNBONISBQVJRA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 417.63, ALogP 6.54, HBA 3, HBD 2, PSA 58.56, QED 0.27
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCCNC(=O)C2CC2)c1
InChIKey: IHTKJFDTRKKPJW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 473.74, ALogP 8.06, HBA 3, HBD 2, PSA 58.56, QED 0.19
Compound (SMILES): CCCCCCc1ccc(O)cc1OCCCCCCCCCCCNC(=O)C1CC1
InChIKey: FFZUQEOMZDMNDK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 431.66, ALogP 6.93, HBA 3, HBD 2, PSA 58.56, QED 0.23
Compound (SMILES): CCCCCCc1ccc(OCCCCCCCCCCCNC(=O)C2CC2)cc1O
InChIKey: IOYKFVKOSDMIBT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.66, ALogP 6.93, HBA 3, HBD 2, PSA 58.56, QED 0.23
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCN[C@H](C)CO)c1
InChIKey: RCRWEJBINVVJEE-HXUWFJFHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 379.59, ALogP 5.2, HBA 4, HBD 3, PSA 61.72, QED 0.33
Compound (SMILES): C=CCNCCCCCCCCCCCOc1cc(O)cc(CCCCC)c1
InChIKey: GEAPPRKVLAAFQO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 389.62, ALogP 6.79, HBA 3, HBD 2, PSA 41.49, QED 0.2
Compound (SMILES): Cc1ccc2c(c1)cc(C1C(C#N)=C(N)N(c3cccnc3)C3=C1C(=O)CCC3)c1nnnn12
InChIKey: FXIJTKOHALGCSK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR cytoplasmic domain (amino acids 645-1186) (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA/time-resolved fluorometry
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 448.49, ALogP 3.29, HBA 9, HBD 1, PSA 126.09, QED 0.5
Compound (SMILES): COc1ccc2c(c1)cc(C1C(C#N)=C(N)N(c3cccnc3)C3=C1C(=O)CCC3)c1nnnn12
InChIKey: GBGMVSCSSCQLIY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR cytoplasmic domain (amino acids 645-1186) (unknown origin) expressed in Sf9 cells assessed as reduction in enzyme autophosphorylation by DELFIA/time-resolved fluorometry
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 464.49, ALogP 2.99, HBA 10, HBD 1, PSA 135.32, QED 0.49