lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C(\COC(c1ccccc1)c1ccccc1)=C1\C[C@H]2CC[C@@H](C1)N2Cc1ccccc1.O=C(O)C(=O)O
InChIKey: RMZMSJGYLOQRCS-QGYRMPPVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain homogenates after 1 hr by scintillation counting
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 409.57, ALogP 6.55, HBA 2, HBD 0, PSA 12.47, QED 0.41
Compound (SMILES): Fc1ccc(C(OC/C=C2\C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIKey: UXSAGKFWBYMQIK-DJUJNTJSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain homogenates after 1 hr by scintillation counting
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 445.55, ALogP 6.82, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CCN1[C@@H]2CC[C@H]1C/C(=C/COC(c1ccccc1)c1ccccc1)C2.O=C(O)C(=O)O
InChIKey: QFBCVIWCELDNBW-DZMXLOIYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain homogenates after 1 hr by scintillation counting
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 347.5, ALogP 5.37, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): CCN1[C@@H]2CC[C@H]1C/C(=C/COC(c1ccc(F)cc1)c1ccc(F)cc1)C2.O=C(O)C(=O)O
InChIKey: KBXXWKNSPWXAQX-FFFKNYPOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain homogenates after 1 hr by scintillation counting
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 383.48, ALogP 5.64, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): CCCN1[C@@H]2CC[C@H]1C/C(=C/COC(c1ccccc1)c1ccccc1)C2.O=C(O)C(=O)O
InChIKey: GUFAIDAYSKEOFA-NJAAGAPFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain homogenates after 1 hr by scintillation counting
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 361.53, ALogP 5.76, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CCCN1[C@@H]2CC[C@H]1C/C(=C/COC(c1ccc(F)cc1)c1ccc(F)cc1)C2.O=C(O)C(=O)O
InChIKey: IKGDPWJFXIJTLW-ZNTXWWGHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain homogenates after 1 hr by scintillation counting
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 397.51, ALogP 6.03, HBA 2, HBD 0, PSA 12.47, QED 0.53
Compound (SMILES): C=CCN1[C@@H]2CC[C@H]1C/C(=C/COC(c1ccccc1)c1ccccc1)C2.O=C(O)C(=O)O
InChIKey: LIVXIXDSOPXOEX-NJAAGAPFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain homogenates after 1 hr by scintillation counting
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 359.51, ALogP 5.53, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): C=CCN1[C@@H]2CC[C@H]1C/C(=C/COC(c1ccc(F)cc1)c1ccc(F)cc1)C2.O=C(O)C(=O)O
InChIKey: UNIFRFLZBBRVBX-ZNTXWWGHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain homogenates after 1 hr by scintillation counting
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 395.49, ALogP 5.81, HBA 2, HBD 0, PSA 12.47, QED 0.55
Compound (SMILES): C#CCN1[C@@H]2CC[C@H]1C/C(=C/COC(c1ccccc1)c1ccccc1)C2.O=C(O)C(=O)O
InChIKey: FDAVCROQLDVQCS-NJAAGAPFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain homogenates after 1 hr by scintillation counting
Measurement: Ki = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 357.5, ALogP 4.98, HBA 2, HBD 0, PSA 12.47, QED 0.53
Compound (SMILES): C(\COC(c1ccccc1)c1ccccc1)=C1\C[C@H]2CC[C@@H](C1)N2CC1CC1.O=C(O)C(=O)O
InChIKey: GDZYIOTTWSDVOZ-PSBWHZNFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain homogenates after 1 hr by scintillation counting
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 373.54, ALogP 5.76, HBA 2, HBD 0, PSA 12.47, QED 0.57
Compound (SMILES): Fc1ccc(C(OC/C=C2\C[C@H]3CC[C@@H](C2)N3CC2CC2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIKey: JAMWEOPEKTUWJV-GACQHHNUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain homogenates after 1 hr by scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 409.52, ALogP 6.03, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): Fc1ccc(CN2[C@@H]3CC[C@H]2C/C(=C/COC(c2ccccc2)c2ccccc2)C3)cc1.O=C(O)C(=O)O
InChIKey: UURQLUWWWXNVON-RPTTVYDMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain homogenates after 1 hr by scintillation counting
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 427.56, ALogP 6.69, HBA 2, HBD 0, PSA 12.47, QED 0.39
Compound (SMILES): Fc1ccc(CN2[C@@H]3CC[C@H]2C/C(=C/COC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1.O=C(O)C(=O)O
InChIKey: XVCWVJBOZFDKTO-MGVVAYHOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain homogenates after 1 hr by scintillation counting
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 463.54, ALogP 6.96, HBA 2, HBD 0, PSA 12.47, QED 0.35
Compound (SMILES): Clc1ccc(CN2[C@@H]3CC[C@H]2C/C(=C/COC(c2ccccc2)c2ccccc2)C3)cc1.O=C(O)C(=O)O
InChIKey: QIPHPHGBEBFWRI-RPTTVYDMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain homogenates after 1 hr by scintillation counting
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 444.02, ALogP 7.2, HBA 2, HBD 0, PSA 12.47, QED 0.36
Compound (SMILES): Fc1ccc(C(OC/C=C2\C[C@H]3CC[C@@H](C2)N3Cc2ccc(Cl)cc2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIKey: PPQQZMBAVYVDGL-MGVVAYHOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain homogenates after 1 hr by scintillation counting
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 480, ALogP 7.48, HBA 2, HBD 0, PSA 12.47, QED 0.33
Compound (SMILES): Cc1ccc(CN2[C@@H]3CC[C@H]2C/C(=C/COC(c2ccccc2)c2ccccc2)C3)cc1.O=C(O)C(=O)O
InChIKey: LZLULAIICGLSAE-DCKLOEGPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain homogenates after 1 hr by scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 423.6, ALogP 6.85, HBA 2, HBD 0, PSA 12.47, QED 0.39
Compound (SMILES): Cc1ccc(CN2[C@@H]3CC[C@H]2C/C(=C/COC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1.O=C(O)C(=O)O
InChIKey: ILYNEYQNIKGVKV-PUKVUZBXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain homogenates after 1 hr by scintillation counting
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 459.58, ALogP 7.13, HBA 2, HBD 0, PSA 12.47, QED 0.35
Compound (SMILES): COc1cc2c([nH]c3ccc(O)cc32)c(Cc2ccc(O)cc2)n1
InChIKey: JKRLKWREOILLPH-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated NO production in LPS-stimulated mouse RAW264.7 cells after 24 hrs by Griess reagent method
Measurement: IC50 = 18410 nM (pChEMBL 4.739999771118164)
Descriptors: MW 320.35, ALogP 3.73, HBA 4, HBD 3, PSA 78.37, QED 0.54
Compound (SMILES): C=C[C@@]1(C)Cc2occ(C)c2[C@@H]2OC(=O)C(=C)[C@@H]21
InChIKey: VXZIFOKTSURLNL-YDHLFZDLSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated NO production in LPS-stimulated mouse RAW264.7 cells after 24 hrs by Griess reagent method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 244.29, ALogP 3.11, HBA 3, HBD 0, PSA 39.44, QED 0.43
Compound (SMILES): O=C(c1cccc(O)c1)c1cccc(-c2ccc(O)c(F)c2)n1
InChIKey: APAAQEJITASAPV-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPX1
Assay: Inhibition of N-terminal 6His-tagged human human HSD17B14 expressed in Escherichia coli BL21 (DE3) pLysS using E2 substrate and NAD+ incubated for 2 hrs using purified enzyme by fluorimetric assay
Measurement: Ki = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 309.3, ALogP 3.53, HBA 4, HBD 2, PSA 70.42, QED 0.73
Compound (SMILES): COc1ccc(-c2sc(/N=C/c3ccc(N(C)CCC#N)cc3)c(C#N)c2C)cc1OC
InChIKey: UZBOQGXUHIEDSC-LQKURTRISA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 444.56, ALogP 5.71, HBA 7, HBD 0, PSA 81.64, QED 0.42
Compound (SMILES): COc1ccc(-c2sc(/N=C/c3ccc(-c4ccccc4)cc3)c(C#N)c2C)cc1OC
InChIKey: DPVYRXNZNFJFRP-STBIYBPSSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 438.55, ALogP 7.03, HBA 5, HBD 0, PSA 54.61, QED 0.3
Compound (SMILES): O=C1Cc2ccc(-c3ccco3)cc2C(=O)N1O
InChIKey: FMBJYDTZYGCAIN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase associated RNase H activity
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 243.22, ALogP 1.86, HBA 4, HBD 1, PSA 70.75, QED 0.61
Compound (SMILES): CCOCCOc1cccc(C(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: BBDKMDPFSHNKJZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 long receptor expressed in CHO cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 441.57, ALogP 3.05, HBA 6, HBD 1, PSA 63.27, QED 0.51
Compound (SMILES): CCOCCOc1cccc(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: GJEUOGHJJUBVHW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 long receptor expressed in CHO cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 455.6, ALogP 3.44, HBA 6, HBD 1, PSA 63.27, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cccc(OCCOCCOCCOCCOc3cccc(C(=O)NCCCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1
InChIKey: HFOIDKHQFBQZMF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 long receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 897.13, ALogP 5.1, HBA 13, HBD 2, PSA 135.77, QED 0.07
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cccc(OCCOCCOCCOCCOc3cccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1
InChIKey: LEFBFLOSCAEZAG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 long receptor expressed in CHO cells
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 925.18, ALogP 5.88, HBA 13, HBD 2, PSA 135.77, QED 0.06
Compound (SMILES): CCOCCOCc1ccc(C(=O)NCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: HMLJHBVGLCIEGH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 long receptor expressed in CHO cells
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 455.6, ALogP 3.19, HBA 6, HBD 1, PSA 63.27, QED 0.47
Compound (SMILES): CCOCCOCc1ccc(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: CTWFQXKVAMVTEI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 long receptor expressed in CHO cells
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 469.63, ALogP 3.58, HBA 6, HBD 1, PSA 63.27, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccc(COCCOCCOCCOCCOCc3ccc(C(=O)NCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: LLJNHDOQJFYFCL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 long receptor expressed in CHO cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 925.18, ALogP 5.37, HBA 13, HBD 2, PSA 135.77, QED 0.07
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(COCCOCCOCCOCCOCc3ccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: BYUVKVSQQDHYKB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 long receptor expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 953.23, ALogP 6.15, HBA 13, HBD 2, PSA 135.77, QED 0.05
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccc(COCCOCCOCCOCCOCCOCc3ccc(C(=O)NCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: OBFPDOMCBFUMBH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 long receptor expressed in CHO cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 969.23, ALogP 5.39, HBA 14, HBD 2, PSA 145, QED 0.06
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(COCCOCCOCCOCCOCCOCc3ccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: OTFGIKBDQRIECS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 long receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 997.29, ALogP 6.17, HBA 14, HBD 2, PSA 145, QED 0.05
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccc(COCCOCCOCCOCCOCCOCCOCc3ccc(C(=O)NCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: JPDDFPJRGRBBJU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 long receptor expressed in CHO cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1013.29
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(COCCOCCOCCOCCOCCOCCOCc3ccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: KXMILNJJEHWZPF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 long receptor expressed in CHO cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1041.34
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccc(COCCOCCOCCOCCOCCOCCOCCOCCOCc3ccc(C(=O)NCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: FKPUMTSFODZMAY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 long receptor expressed in CHO cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1101.39
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(COCCOCCOCCOCCOCCOCCOCCOCCOCc3ccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: AMKQYZPSQCPQGB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 long receptor expressed in CHO cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 1129.45
Compound (SMILES): CCOCCOc1ccn2ncc(C(=O)NCCCN3CCN(c4ccccc4OC)CC3)c2c1
InChIKey: BEYYMPWIMDYWDO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 long receptor expressed in CHO cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 481.6, ALogP 2.7, HBA 8, HBD 1, PSA 80.57, QED 0.4
Compound (SMILES): CCOCCOc1ccn2ncc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)c2c1
InChIKey: PKJVDKUHFZYEMN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 long receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 495.62, ALogP 3.09, HBA 8, HBD 1, PSA 80.57, QED 0.37
Compound (SMILES): CCOCCOCc1ccn2ncc(C(=O)NCCCN3CCN(c4ccccc4OC)CC3)c2c1
InChIKey: BBOKZSYVAQYXBY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 long receptor expressed in CHO cells
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 495.62, ALogP 2.84, HBA 8, HBD 1, PSA 80.57, QED 0.37
Compound (SMILES): CCOCCOCc1ccn2ncc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)c2c1
InChIKey: WCIPIDQYCIFSCP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 long receptor expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 509.65, ALogP 3.23, HBA 8, HBD 1, PSA 80.57, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cnn3ccc(OCCOCCOCCOCCOc4ccn5ncc(C(=O)NCCCN6CCN(c7ccccc7OC)CC6)c5c4)cc23)CC1
InChIKey: SKOOZXVTNXFHFP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 long receptor expressed in CHO cells
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 977.18, ALogP 4.39, HBA 17, HBD 2, PSA 170.37, QED 0.07
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cnn3ccc(OCCOCCOCCOCCOc4ccn5ncc(C(=O)NCCCCN6CCN(c7ccccc7OC)CC6)c5c4)cc23)CC1
InChIKey: OSAOKFNDHSEFAK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 long receptor expressed in CHO cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1005.23
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cnn3ccc(COCCOCCOCCOCCOCc4ccn5ncc(C(=O)NCCCN6CCN(c7ccccc7OC)CC6)c5c4)cc23)CC1
InChIKey: YOPFVVBZYPEBHX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 long receptor expressed in CHO cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 1005.23
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cnn3ccc(COCCOCCOCCOCCOCc4ccn5ncc(C(=O)NCCCCN6CCN(c7ccccc7OC)CC6)c5c4)cc23)CC1
InChIKey: XPOABVKSLRGZDM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 long receptor expressed in CHO cells
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 1033.28
Compound (SMILES): Cc1c(C(=O)/C=C(\O)c2ccccc2)nnn1Cc1ccc(F)cc1
InChIKey: XJTWSMFPNQLQKN-BOPFTXTBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated strand transfer activity after 1 hr
Measurement: IC50 > 59000 nM (pChEMBL 4.229000091552734)
Descriptors: MW 337.35, ALogP 3.56, HBA 5, HBD 1, PSA 68.01, QED 0.44
Compound (SMILES): COc1ccc(/C(O)=C/C(=O)c2nnn(Cc3ccc(F)cc3)c2C)cc1
InChIKey: BWQXESFKJWEPLR-WQRHYEAKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated strand transfer activity after 1 hr
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 367.38, ALogP 3.56, HBA 6, HBD 1, PSA 77.24, QED 0.41
Compound (SMILES): COc1ccc(/C(O)=C/C(=O)c2nnn(Cc3ccc(F)cc3)c2C)cc1OC
InChIKey: AQAKIAQJCKZTRN-BOPFTXTBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated strand transfer activity after 1 hr
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 397.41, ALogP 3.57, HBA 7, HBD 1, PSA 86.47, QED 0.37
Compound (SMILES): COc1cc(/C(O)=C/C(=O)c2nnn(Cc3ccc(F)cc3)c2C)cc(OC)c1OC
InChIKey: FYTPYMYYOACOTL-BOPFTXTBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated strand transfer activity after 1 hr
Measurement: IC50 > 47000 nM (pChEMBL 4.328000068664551)
Descriptors: MW 427.43, ALogP 3.58, HBA 8, HBD 1, PSA 95.7, QED 0.33
Compound (SMILES): Cc1c(C(=O)/C=C(\O)c2ccccc2)nnn1Cc1cccc(F)c1
InChIKey: HPUFRAMWHKYKKL-BOPFTXTBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated strand transfer activity after 1 hr
Measurement: IC50 > 59000 nM (pChEMBL 4.229000091552734)
Descriptors: MW 337.35, ALogP 3.56, HBA 5, HBD 1, PSA 68.01, QED 0.44
Compound (SMILES): COc1ccc(/C(O)=C/C(=O)c2nnn(Cc3cccc(F)c3)c2C)cc1
InChIKey: IKYABUSWAIBSCR-WQRHYEAKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated strand transfer activity after 1 hr
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 367.38, ALogP 3.56, HBA 6, HBD 1, PSA 77.24, QED 0.41
Compound (SMILES): COc1ccc(/C(O)=C/C(=O)c2nnn(Cc3cccc(F)c3)c2C)cc1OC
InChIKey: WZNGOAHMBBJENZ-BOPFTXTBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated strand transfer activity after 1 hr
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 397.41, ALogP 3.57, HBA 7, HBD 1, PSA 86.47, QED 0.37
Compound (SMILES): COc1cc(/C(O)=C/C(=O)c2nnn(Cc3cccc(F)c3)c2C)cc(OC)c1OC
InChIKey: WXTMNYSKLKIKKK-BOPFTXTBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated strand transfer activity after 1 hr
Measurement: IC50 > 47000 nM (pChEMBL 4.328000068664551)
Descriptors: MW 427.43, ALogP 3.58, HBA 8, HBD 1, PSA 95.7, QED 0.33
Compound (SMILES): Cc1c(C(=O)/C=C(\O)c2ccc(O)cc2)nnn1Cc1ccc(F)cc1
InChIKey: IFEDSLXOGWXONH-YVLHZVERSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated strand transfer activity after 1 hr
Measurement: IC50 > 56000 nM (pChEMBL 4.251999855041504)
Descriptors: MW 353.35, ALogP 3.26, HBA 6, HBD 2, PSA 88.24, QED 0.42
Compound (SMILES): Cc1c(C(=O)/C=C(\O)c2ccc(O)c(O)c2)nnn1Cc1ccc(F)cc1
InChIKey: GXYBILZTEGRYJZ-SXGWCWSVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated strand transfer activity after 1 hr
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.35, ALogP 2.97, HBA 7, HBD 3, PSA 108.47, QED 0.28
Compound (SMILES): Cc1c(C(=O)/C=C(\O)c2cc(O)c(O)c(O)c2)nnn1Cc1ccc(F)cc1
InChIKey: IOLMLGBFOBIELW-ZSOIEALJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated strand transfer activity after 1 hr
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 385.35, ALogP 2.67, HBA 8, HBD 4, PSA 128.7, QED 0.23
Compound (SMILES): Cc1c(C(=O)/C=C(\O)c2ccc(O)cc2)nnn1Cc1cccc(F)c1
InChIKey: XYSXWGZFFGWECH-YVLHZVERSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated strand transfer activity after 1 hr
Measurement: IC50 > 56000 nM (pChEMBL 4.251999855041504)
Descriptors: MW 353.35, ALogP 3.26, HBA 6, HBD 2, PSA 88.24, QED 0.42
Compound (SMILES): Cc1c(C(=O)/C=C(\O)c2ccc(O)c(O)c2)nnn1Cc1cccc(F)c1
InChIKey: BPBJNQBTGYQTCP-SXGWCWSVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated strand transfer activity after 1 hr
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 369.35, ALogP 2.97, HBA 7, HBD 3, PSA 108.47, QED 0.28
Compound (SMILES): Cc1c(C(=O)/C=C(\O)c2cc(O)c(O)c(O)c2)nnn1Cc1cccc(F)c1
InChIKey: XMTXWRKMSHBLHZ-ZSOIEALJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated strand transfer activity after 1 hr
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 385.35, ALogP 2.67, HBA 8, HBD 4, PSA 128.7, QED 0.23
Compound (SMILES): O=C(c1cccc(O)c1)c1cccc(-c2ccc(O)c(Cl)c2)n1
InChIKey: FQCJYUZSELHBFT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human microsomal 17beta-HSD2 in cell-free system using [2,4,6,7-3H]E2 as substrate after 20 mins by radioflow detector
Measurement: IC50 = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 325.75, ALogP 4.04, HBA 4, HBD 2, PSA 70.42, QED 0.71
Compound (SMILES): Cc1cc(-c2cccc(C(=O)c3ccc(F)c(O)c3)n2)ccc1O
InChIKey: QDDLZOOWBSJEFI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPX1
Assay: Inhibition of N-terminal 6His-tagged human human HSD17B14 expressed in Escherichia coli BL21 (DE3) pLysS using E2 substrate and NAD+ incubated for 2 hrs using purified enzyme by fluorimetric assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 323.32, ALogP 3.84, HBA 4, HBD 2, PSA 70.42, QED 0.72
Compound (SMILES): Cc1cc(-c2cccc(C(=O)c3cccc(O)c3)c2)ccc1O
InChIKey: CYHRQDCGHSOKTA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human microsomal 17beta-HSD2 in cell-free system using [2,4,6,7-3H]E2 as substrate after 20 mins by radioflow detector
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 304.35, ALogP 4.3, HBA 3, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): Cc1cc(-c2ccc(C(=O)c3cccc(O)c3)cc2)ccc1O
InChIKey: MEXJYFQKKPHVRE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human microsomal 17beta-HSD2 in cell-free system using [2,4,6,7-3H]E2 as substrate after 20 mins by radioflow detector
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 304.35, ALogP 4.3, HBA 3, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): O=C(c1ccc(-c2ccc(O)c(F)c2)cc1)c1cccc(O)c1
InChIKey: JTGNOUKWSQQRNQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human microsomal 17beta-HSD2 in cell-free system using [2,4,6,7-3H]E2 as substrate after 20 mins by radioflow detector
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 308.31, ALogP 4.13, HBA 3, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): O=C(c1ccc(-c2ccc(O)cc2Cl)cc1)c1cccc(O)c1
InChIKey: WOSDRBVPQTZWNZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human microsomal 17beta-HSD2 in cell-free system using [2,4,6,7-3H]E2 as substrate after 20 mins by radioflow detector
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 324.76, ALogP 4.65, HBA 3, HBD 2, PSA 57.53, QED 0.69
Compound (SMILES): O=C(c1ccc(-c2ccc(O)c(Cl)c2)cc1)c1cccc(O)c1
InChIKey: KHDREIFFVIZQAM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human microsomal 17beta-HSD2 in cell-free system using [2,4,6,7-3H]E2 as substrate after 20 mins by radioflow detector
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 324.76, ALogP 4.65, HBA 3, HBD 2, PSA 57.53, QED 0.69
Compound (SMILES): Cc1cc(-c2ccc(C(=O)c3ccc(F)c(O)c3)cc2)ccc1O
InChIKey: SNTRAHWDNCHXDM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of purified human placental microsomal 17beta-HSD2 using [3H]-E2 substrate and NAD+ by HPLC based radioactive displacement assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 322.34, ALogP 4.44, HBA 3, HBD 2, PSA 57.53, QED 0.7
Compound (SMILES): O=C(c1ccc(-c2ccc(O)c(Cl)c2)cc1)c1ccc(F)c(O)c1
InChIKey: LBLZWKUHUPPPPI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human microsomal 17beta-HSD2 in cell-free system using [2,4,6,7-3H]E2 as substrate after 20 mins by radioflow detector
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 342.75, ALogP 4.79, HBA 3, HBD 2, PSA 57.53, QED 0.67
Compound (SMILES): Cc1cc(-c2ccc(C(=O)c3cc(O)cc(F)c3)cc2)ccc1O
InChIKey: CROYZRNBVSFNEM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human microsomal 17beta-HSD2 in cell-free system using [2,4,6,7-3H]E2 as substrate after 20 mins by radioflow detector
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 322.34, ALogP 4.44, HBA 3, HBD 2, PSA 57.53, QED 0.7
Compound (SMILES): Cc1cc(-c2ccc(C(=O)c3cccc(O)c3)cn2)ccc1O
InChIKey: OCIAQRGCWHJTRL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human microsomal 17beta-HSD2 in cell-free system using [2,4,6,7-3H]E2 as substrate after 20 mins by radioflow detector
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 305.33, ALogP 3.7, HBA 4, HBD 2, PSA 70.42, QED 0.72
Compound (SMILES): Cc1cc(-c2ccc(C(=O)c3cccc(O)c3)nc2)ccc1O
InChIKey: LQRVZFVKSBBPAZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human microsomal 17beta-HSD2 in cell-free system using [2,4,6,7-3H]E2 as substrate after 20 mins by radioflow detector
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 305.33, ALogP 3.7, HBA 4, HBD 2, PSA 70.42, QED 0.72
Compound (SMILES): Cc1cc(-c2ccc(C(=O)c3ccc(F)c(O)c3)nc2)ccc1O
InChIKey: JQDVIGWRHWNFEZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPX1
Assay: Inhibition of N-terminal 6His-tagged human human HSD17B14 expressed in Escherichia coli BL21 (DE3) pLysS using E2 substrate and NAD+ incubated for 2 hrs using purified enzyme by fluorimetric assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 323.32, ALogP 3.84, HBA 4, HBD 2, PSA 70.42, QED 0.72
Compound (SMILES): O=C(c1ccc(F)c(O)c1)c1ccc(-c2ccc(O)c(Cl)c2)cn1
InChIKey: LTYHEYYAHVTUTG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human microsomal 17beta-HSD2 in cell-free system using [2,4,6,7-3H]E2 as substrate after 20 mins by radioflow detector
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 343.74, ALogP 4.18, HBA 4, HBD 2, PSA 70.42, QED 0.7
Compound (SMILES): Cc1cc(-c2cccc(C(=O)c3cccc(O)c3)n2)ccc1O
InChIKey: NGQMBQMFXPKAJC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPX1
Assay: Inhibition of N-terminal 6His-tagged human human HSD17B14 expressed in Escherichia coli BL21 (DE3) pLysS using E2 substrate and NAD+ incubated for 2 hrs using purified enzyme by fluorimetric assay
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 305.33, ALogP 3.7, HBA 4, HBD 2, PSA 70.42, QED 0.72
Compound (SMILES): CN(C)CCCNc1nc(NCCc2ccc(F)cc2)nc(NCCc2ccc(F)cc2)n1
InChIKey: XPVCIIQTQOJCNY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in Xenopus laevis oocytes assessed as blockage of capsaicin-induced current at holding potential -60 mV by two-microelectrode voltage -clamp amplifier
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 455.56, ALogP 3.82, HBA 7, HBD 3, PSA 78, QED 0.34
Compound (SMILES): CN(C)CCCCCNc1nc(NCCc2ccc(F)cc2)nc(NCCc2ccc(F)cc2)n1
InChIKey: RCDIYNLTUXFQRC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in Xenopus laevis oocytes assessed as blockage of capsaicin-induced current at holding potential -60 mV by two-microelectrode voltage -clamp amplifier
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 483.61, ALogP 4.6, HBA 7, HBD 3, PSA 78, QED 0.27
Compound (SMILES): CN(C)CCCOc1nc(NCCc2ccc(F)cc2)nc(NCCc2ccc(F)cc2)n1
InChIKey: WCTROQPDITWKTC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in Xenopus laevis oocytes assessed as blockage of capsaicin-induced current at holding potential -60 mV by two-microelectrode voltage -clamp amplifier
Measurement: IC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 456.54, ALogP 3.79, HBA 7, HBD 2, PSA 75.2, QED 0.38
Compound (SMILES): CN(C)CCOCCNc1nc(NCCc2ccc(F)cc2)nc(NCCc2ccc(F)cc2)n1
InChIKey: WKYHVUSXGSBWSU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in Xenopus laevis oocytes assessed as blockage of capsaicin-induced current at holding potential -60 mV by two-microelectrode voltage -clamp amplifier
Measurement: IC50 = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 485.58, ALogP 3.45, HBA 8, HBD 3, PSA 87.23, QED 0.28
Compound (SMILES): N=C(N)NCCCCNc1nc(NCCc2ccc(F)cc2)nc(NCCc2ccc(F)cc2)n1
InChIKey: JTHOAGCTIOJIDK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in Xenopus laevis oocytes assessed as blockage of capsaicin-induced current at holding potential -60 mV by two-microelectrode voltage -clamp amplifier
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 483.57, ALogP 3.13, HBA 7, HBD 6, PSA 136.66, QED 0.12
Compound (SMILES): CN1CCC(N2CCN(c3nc(NCCc4ccc(F)cc4)nc(NCCc4ccc(F)cc4)n3)CC2)CC1
InChIKey: SAZMDTXHGDRZHC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in Xenopus laevis oocytes assessed as blockage of capsaicin-induced current at holding potential -60 mV by two-microelectrode voltage -clamp amplifier
Measurement: IC50 = 70900 nM (pChEMBL 4.150000095367432)
Descriptors: MW 536.68, ALogP 3.68, HBA 8, HBD 2, PSA 72.45, QED 0.41
Compound (SMILES): CN(C)CCN1CCN(c2nc(NCCc3ccc(F)cc3)nc(NCCc3ccc(F)cc3)n2)CC1
InChIKey: BMAVRMFAHFSTPE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in Xenopus laevis oocytes assessed as blockage of capsaicin-induced current at holding potential -60 mV by two-microelectrode voltage -clamp amplifier
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 510.64, ALogP 3.14, HBA 8, HBD 2, PSA 72.45, QED 0.39
Compound (SMILES): CN(C)CCCNc1nc(NCCc2ccc(Cl)cc2)nc(NCCc2ccc(Cl)cc2)n1
InChIKey: YCUAFUMMCRCDTQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in Xenopus laevis oocytes assessed as blockage of capsaicin-induced current at holding potential -60 mV by two-microelectrode voltage -clamp amplifier
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 488.47, ALogP 4.85, HBA 7, HBD 3, PSA 78, QED 0.3
Compound (SMILES): CN1CCCC1CCNc1nc(NCCc2ccc(Cl)cc2)nc(NCCc2ccc(Cl)cc2)n1
InChIKey: UGQYADUSXPVDCW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in Xenopus laevis oocytes assessed as blockage of capsaicin-induced current at holding potential -60 mV by two-microelectrode voltage -clamp amplifier
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 514.51, ALogP 5.38, HBA 7, HBD 3, PSA 78, QED 0.3
Compound (SMILES): CN(C)CCNc1nc(NCCc2ccc(Cl)cc2)nc(NCCc2ccc(Cl)cc2)n1
InChIKey: VTIUYCXLBXXMIN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in Xenopus laevis oocytes assessed as blockage of capsaicin-induced current at holding potential -60 mV by two-microelectrode voltage -clamp amplifier
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 474.44, ALogP 4.46, HBA 7, HBD 3, PSA 78, QED 0.36
Compound (SMILES): CN1CCN(Nc2nc(NCCc3ccc(Cl)cc3)nc(NCCc3ccc(Cl)cc3)n2)CC1
InChIKey: TUPSHHMLVFMEEO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in Xenopus laevis oocytes assessed as blockage of capsaicin-induced current at holding potential -60 mV by two-microelectrode voltage -clamp amplifier
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 501.47, ALogP 4.06, HBA 8, HBD 3, PSA 81.24, QED 0.38
Compound (SMILES): NCCN1CCN(c2nc(NCCc3ccc(Cl)cc3)nc(NCCc3ccc(Cl)cc3)n2)CC1
InChIKey: GXLWKHKZDXOSPZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in Xenopus laevis oocytes assessed as blockage of capsaicin-induced current at holding potential -60 mV by two-microelectrode voltage -clamp amplifier
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 515.49, ALogP 3.57, HBA 8, HBD 3, PSA 95.23, QED 0.36
Compound (SMILES): CN(C)CCCNc1nc(NCCc2ccccc2)nc(NCCc2ccccc2)n1
InChIKey: YDBALLPQKBNCPS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in Xenopus laevis oocytes assessed as blockage of capsaicin-induced current at holding potential -60 mV by two-microelectrode voltage -clamp amplifier
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 419.58, ALogP 3.54, HBA 7, HBD 3, PSA 78, QED 0.37
Compound (SMILES): COc1ccc(CCNc2nc(NCCCN(C)C)nc(NCCc3ccc(OC)cc3)n2)cc1
InChIKey: BPAMFCHUMVSSAU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in Xenopus laevis oocytes assessed as blockage of capsaicin-induced current at holding potential -60 mV by two-microelectrode voltage -clamp amplifier
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 479.63, ALogP 3.56, HBA 9, HBD 3, PSA 96.46, QED 0.28
Compound (SMILES): CN(C)CCCNc1nc(NCCc2ccc(Cl)cc2Cl)nc(NCCc2ccc(Cl)cc2Cl)n1
InChIKey: NFDMYZSUECLIRS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in Xenopus laevis oocytes assessed as blockage of capsaicin-induced current at holding potential -60 mV by two-microelectrode voltage -clamp amplifier
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 557.36, ALogP 6.16, HBA 7, HBD 3, PSA 78, QED 0.22
Compound (SMILES): CN(C)CCCNc1nc(NCCc2ccc([N+](=O)[O-])cc2)nc(NCCc2ccc([N+](=O)[O-])cc2)n1
InChIKey: XJQCPLPOXZGDEB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in Xenopus laevis oocytes assessed as blockage of capsaicin-induced current at holding potential -60 mV by two-microelectrode voltage -clamp amplifier
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 509.57, ALogP 3.36, HBA 11, HBD 3, PSA 164.28, QED 0.16
Compound (SMILES): CN(C)CCCNc1nc(NCCc2ccccc2F)nc(NCCc2ccccc2F)n1
InChIKey: NQFLUKVUOUVLID-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in Xenopus laevis oocytes assessed as blockage of capsaicin-induced current at holding potential -60 mV by two-microelectrode voltage -clamp amplifier
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 455.56, ALogP 3.82, HBA 7, HBD 3, PSA 78, QED 0.34
Compound (SMILES): CN(C)CCCNc1nc(NCCc2cccc(F)c2)nc(NCCc2cccc(F)c2)n1
InChIKey: IACBZFUKAMSSMP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in Xenopus laevis oocytes assessed as blockage of capsaicin-induced current at holding potential -60 mV by two-microelectrode voltage -clamp amplifier
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 455.56, ALogP 3.82, HBA 7, HBD 3, PSA 78, QED 0.34
Compound (SMILES): CN(C)CCCNc1nc(NCCc2c[nH]c3ccccc23)nc(NCCc2c[nH]c3ccccc23)n1
InChIKey: XEGXFXUAEFFCOQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in Xenopus laevis oocytes assessed as blockage of capsaicin-induced current at holding potential -60 mV by two-microelectrode voltage -clamp amplifier
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 497.65, ALogP 4.51, HBA 7, HBD 5, PSA 109.58, QED 0.15
Compound (SMILES): O[C@H](/C=C/[C@@H]1[C@H]2c3cccc(CCc4nnn[nH]4)c3O[C@H]2C[C@H]1O)CC1CCCCC1
InChIKey: VLFOPQQEYFUEHI-PQEHKDGBSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q28691
Assay: Agonist activity at rabbit EP4 receptor assessed as relaxation of Kcl-induced tissue contraction by isometric transducer method
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 424.55, ALogP 3.1, HBA 6, HBD 3, PSA 104.15, QED 0.59
Compound (SMILES): O=C(O)CCc1cccc2c1O[C@H]1C[C@@H](O)[C@H](/C=C/[C@@H](O)CC3CCCCC3)[C@@H]21
InChIKey: UQTNNJRLITVZKP-PQEHKDGBSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q28691
Assay: Agonist activity at rabbit EP4 receptor assessed as relaxation of Kcl-induced tissue contraction by isometric transducer method
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 400.52, ALogP 3.82, HBA 4, HBD 3, PSA 86.99, QED 0.61
Compound (SMILES): CC(C)(C)CC(c1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1)N1CCC(C(F)(F)F)CC1
InChIKey: IUQFLLUDDADQCI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.54, ALogP 7.75, HBA 2, HBD 1, PSA 40.54, QED 0.4
Compound (SMILES): CCOCCOCc1ccc(N2CCN(CCCCNC(=O)c3ccccc3)CC2)c(OC)c1
InChIKey: CYHIQHDBFGBIFJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 long receptor expressed in CHO cells
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 469.63, ALogP 3.58, HBA 6, HBD 1, PSA 63.27, QED 0.43
Compound (SMILES): COc1cc(COCCOCCOCCOCCOCc2ccc(N3CCN(CCCCNC(=O)c4ccccc4)CC3)c(OC)c2)ccc1N1CCN(CCCCNC(=O)c2ccccc2)CC1
InChIKey: BGMQCQHMPBHOMK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 long receptor expressed in CHO cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 953.23, ALogP 6.15, HBA 13, HBD 2, PSA 135.77, QED 0.05
Compound (SMILES): CCCn1nc2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3OCCOC)nc2c1CC
InChIKey: FWJACKDTNAEBQS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 isolated from corpus cavernosum after 30 to 60 mins by scintillation counting method
Measurement: IC50 = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 533.66, ALogP 1.51, HBA 10, HBD 1, PSA 135.54, QED 0.36
Compound (SMILES): CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3OCCOC)[nH]c(=O)c2nn1C(C)C
InChIKey: QBJRBZBJWBDJGM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 isolated from corpus cavernosum after 30 to 60 mins by scintillation counting method
Measurement: IC50 = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 533.66, ALogP 1.68, HBA 10, HBD 1, PSA 135.54, QED 0.39
Compound (SMILES): CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3OCCOC)[nH]c(=O)c2nn1C1CCC1
InChIKey: XKRXMWPVDJKAJI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 isolated from corpus cavernosum after 30 to 60 mins by scintillation counting method
Measurement: IC50 = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 545.67, ALogP 1.82, HBA 10, HBD 1, PSA 135.54, QED 0.38
Compound (SMILES): CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3OCCOC)[nH]c(=O)c2nn1CC(C)C
InChIKey: NLNFVNNWOWUWAC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 isolated from corpus cavernosum after 30 to 60 mins by scintillation counting method
Measurement: IC50 = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 547.68, ALogP 1.75, HBA 10, HBD 1, PSA 135.54, QED 0.36
Compound (SMILES): CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3OCCOC)[nH]c(=O)c2nn1CC1CC1
InChIKey: VMGRFTLVPVRCBR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 isolated from corpus cavernosum after 30 to 60 mins by scintillation counting method
Measurement: IC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 545.67, ALogP 1.51, HBA 10, HBD 1, PSA 135.54, QED 0.36
Compound (SMILES): CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3OCCOC)[nH]c(=O)c2nn1C1CCOCC1
InChIKey: SVYHBWQONSXJDS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 isolated from corpus cavernosum after 30 to 60 mins by scintillation counting method
Measurement: IC50 = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 575.69, ALogP 1.45, HBA 11, HBD 1, PSA 144.77, QED 0.35