lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](C)C(=O)O
InChIKey: OUSUIQLLVUDFMT-VQVTYTSYSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 by fluorescence assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 219.31, ALogP 0.92, HBA 3, HBD 3, PSA 66.4, QED 0.6
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)N2CCN(C)CC2)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)c1
InChIKey: AHBGUZZUDICMCJ-MPPNSLKJSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 588.77, ALogP 3.97, HBA 5, HBD 2, PSA 98.82, QED 0.35
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DPPTZNUVUSKYMF-WXHSDQCUSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 by fluorescence assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 295.4, ALogP 2.14, HBA 3, HBD 3, PSA 66.4, QED 0.68
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: KSLQUEKUGQKSAJ-ICCXJUOJSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 by fluorescence assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 311.4, ALogP 1.85, HBA 4, HBD 4, PSA 86.63, QED 0.58
Compound (SMILES): CN1CCN(C(=O)N[C@@H](Cc2cccc(C(F)(F)F)c2)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)CC1
InChIKey: PGMBZYQXLLHNGP-SLYFCEBRSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 642.74, ALogP 4.68, HBA 5, HBD 2, PSA 98.82, QED 0.32
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)O
InChIKey: ASOTUXAPLNMLBP-DQYPLSBCSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 by fluorescence assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 345.46, ALogP 3.3, HBA 3, HBD 3, PSA 66.4, QED 0.67
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O
InChIKey: DOLNCCYFNWYJPI-DQYPLSBCSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 by fluorescence assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 345.46, ALogP 3.3, HBA 3, HBD 3, PSA 66.4, QED 0.67
Compound (SMILES): Nc1ccc(NC(=O)Nc2cccc3c2C(=O)c2c-3n[nH]c2-c2ccc3c(c2)OCO3)cc1
InChIKey: ZXNFACJZSMSYCK-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human HeLa cells expressing HRE-Luc after 12 hrs by luciferase reporter gene assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 439.43, ALogP 4.24, HBA 6, HBD 4, PSA 131.36, QED 0.31
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccccc1-c1ccccc1)C(=O)O
InChIKey: JIKXDFOHRKWQIU-CCKFTAQKSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 by fluorescence assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 371.5, ALogP 3.81, HBA 3, HBD 3, PSA 66.4, QED 0.62
Compound (SMILES): CN1CCN(C(=O)N[C@@H](Cc2cccnc2)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)CC1
InChIKey: QGEWAMBAEAEEQZ-GXBZWFGCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 575.74, ALogP 3.05, HBA 6, HBD 2, PSA 111.71, QED 0.36
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1cccc(-c2ccccc2)c1)C(=O)O
InChIKey: RZCHYBYQQJXXGU-CCKFTAQKSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 by fluorescence assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 371.5, ALogP 3.81, HBA 3, HBD 3, PSA 66.4, QED 0.62
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccccc1Oc1ccccc1)C(=O)O
InChIKey: NJJGKDPBXMIWPF-LJHODMEESA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 by fluorescence assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 387.5, ALogP 3.94, HBA 4, HBD 3, PSA 75.63, QED 0.57
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: BVTSBOHKQXLEPE-CCKFTAQKSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 by fluorescence assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 387.5, ALogP 3.94, HBA 4, HBD 3, PSA 75.63, QED 0.57
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(Oc2ccccc2)cc1)C(=O)O
InChIKey: HRBJATPCNVWLGP-CCKFTAQKSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 by fluorescence assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 387.5, ALogP 3.94, HBA 4, HBD 3, PSA 75.63, QED 0.57
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccccc1OCc1ccccc1)C(=O)O
InChIKey: KWBQBHZSTYVPSB-BPAFIMBUSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 by fluorescence assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 401.53, ALogP 3.72, HBA 4, HBD 3, PSA 75.63, QED 0.53
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1cc(F)cc(F)c1
InChIKey: CZEWNAWCULAXNV-KKLGXJKSSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 588.68, ALogP 5.41, HBA 4, HBD 2, PSA 92.34, QED 0.23
Compound (SMILES): O=C(Nc1ccc(O)cc1)Nc1cccc2c1C(=O)c1c-2n[nH]c1-c1ccc2c(c1)OCO2
InChIKey: GOLMTRJOOZVLNU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 440.42, ALogP 4.37, HBA 6, HBD 4, PSA 125.57, QED 0.31
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1cccc(OCc2ccccc2)c1)C(=O)O
InChIKey: HSJQIQUIXIQNLN-XPGWFJOJSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 by fluorescence assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 401.53, ALogP 3.72, HBA 4, HBD 3, PSA 75.63, QED 0.53
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(CC(=O)N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: QBLLJHIEFPUVNM-TZIWHRDSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 pre-incubated before 30 mins
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 453.05, ALogP 4.84, HBA 3, HBD 0, PSA 57.69, QED 0.62
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: WDZIPJBGNIFRHA-QFXSHXLVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 620.69, ALogP 6.15, HBA 4, HBD 2, PSA 92.34, QED 0.2
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: RUTFYHHMLQZRQB-XPGWFJOJSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 by fluorescence assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 401.53, ALogP 3.72, HBA 4, HBD 3, PSA 75.63, QED 0.53
Compound (SMILES): Nc1ccc(NC(=O)Nc2cccc3c2C(=O)c2c-3n[nH]c2-c2ccc(O)cc2)cc1
InChIKey: LDNMTYDKLBARGI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 411.42, ALogP 4.22, HBA 5, HBD 5, PSA 133.13, QED 0.28
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1ccccn1
InChIKey: SBSLLEGJFJKURX-FNTSRBGKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 553.68, ALogP 4.53, HBA 5, HBD 2, PSA 105.23, QED 0.27
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(CC(=O)N3CC[C@@H](O)C3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FVHUZYZMUXKNEP-QWFCFKBJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 pre-incubated before 30 mins
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 455.02, ALogP 3.43, HBA 4, HBD 1, PSA 77.92, QED 0.71
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2ccc(F)cc2)cc1)C(=O)O
InChIKey: KZAYYAIBZWKHEY-UAOJZALGSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 by fluorescence assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 419.52, ALogP 3.86, HBA 4, HBD 3, PSA 75.63, QED 0.51
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(CC(=O)N3CCC(N4CCCCC4)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KBQBORFEXVLABK-ZEQKJWHPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 pre-incubated before 30 mins
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 536.18, ALogP 5.31, HBA 4, HBD 0, PSA 60.93, QED 0.47
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2ccc(F)cc2F)cc1)C(=O)O
InChIKey: UHSLUGVLSJUOHH-CWVNLOTRSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 by fluorescence assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 437.51, ALogP 4, HBA 4, HBD 3, PSA 75.63, QED 0.49
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: DHMNLJBLBOCAEK-KOUGTPQRSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 610.73, ALogP 4.9, HBA 6, HBD 2, PSA 110.8, QED 0.24
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2ccc(F)c(F)c2)cc1)C(=O)O
InChIKey: RBSIIEZEHKNSIW-CWVNLOTRSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 by fluorescence assay
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 437.51, ALogP 4, HBA 4, HBD 3, PSA 75.63, QED 0.49
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)C(=O)O
InChIKey: SPKWKCKXVBTLTB-UAOJZALGSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 by fluorescence assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 469.53, ALogP 4.74, HBA 4, HBD 3, PSA 75.63, QED 0.44
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2cc(F)cc(F)c2)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)c1
InChIKey: IYKUDWVFIDIKLR-RVAPIADVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 602.7, ALogP 5.72, HBA 4, HBD 2, PSA 92.34, QED 0.22
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(CC(=O)N3CCN(C(C)(C)CO)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: DORVKDBVLHMAPQ-FYYLOGMGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 pre-incubated before 30 mins
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 526.14, ALogP 3.75, HBA 5, HBD 1, PSA 81.16, QED 0.56
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(CC(=O)N3CCC[C@H]3CO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NQXTWVRGKUFRQC-SVFBPWRDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 pre-incubated before 30 mins
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 469.05, ALogP 3.82, HBA 4, HBD 1, PSA 77.92, QED 0.66
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccc(C(F)(F)F)cc2)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)c1
InChIKey: HHWSBGBWXNLLJA-DCZYKRHRSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 634.72, ALogP 6.46, HBA 4, HBD 2, PSA 92.34, QED 0.19
Compound (SMILES): CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)C(=O)O
InChIKey: XQUOBCBFYSAISV-CWVNLOTRSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2 by fluorescence assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 537.52, ALogP 5.76, HBA 4, HBD 3, PSA 75.63, QED 0.27
Compound (SMILES): CCCC1(O)CCN(C(=O)CC2([C@H]3CCC[C@@H](CC)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: AKVYSQCDHUSFGD-FYYLOGMGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 pre-incubated before 30 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 511.13, ALogP 4.99, HBA 4, HBD 1, PSA 77.92, QED 0.53
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccccn2)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)c1
InChIKey: WWNYIOFVYVOOKY-SDMVRKAVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 567.71, ALogP 4.84, HBA 5, HBD 2, PSA 105.23, QED 0.26
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(CC(=O)N3CCN4CCCC[C@H]4C3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FGXUMNZSIFNZHG-AOHZBQACSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 pre-incubated before 30 mins
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 508.13, ALogP 4.53, HBA 4, HBD 0, PSA 60.93, QED 0.57
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccc3c(c2)OCCO3)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)c1
InChIKey: XGOJLPAPABVXNU-WDWMXAHPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 624.76, ALogP 5.21, HBA 6, HBD 2, PSA 110.8, QED 0.22
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(CC(=O)N3CCC4(CCN4)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HFBWMSOJXRBXJD-IFMALSPDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 pre-incubated before 30 mins
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 494.1, ALogP 4.19, HBA 4, HBD 1, PSA 69.72, QED 0.64
Compound (SMILES): O=C(N[C@@H](Cc1cccc(C(F)(F)F)c1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1ccccn1
InChIKey: FPFDSLSFZKPMOQ-BPQLGDTKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 621.68, ALogP 5.55, HBA 5, HBD 2, PSA 105.23, QED 0.22
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(CC(=O)N3CCNCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: JTHCGPJOCAGQDY-UYAOXDASSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 pre-incubated before 30 mins
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 454.04, ALogP 3.26, HBA 4, HBD 1, PSA 69.72, QED 0.72
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(CC(=O)N3CC4CCC(C3)N4C)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SVZZYOGCUPHRBU-ZDTVFLJBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 pre-incubated before 30 mins
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 494.1, ALogP 4.14, HBA 4, HBD 0, PSA 60.93, QED 0.6
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(CC(=O)N3CC4CCC(C3)N4CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: TUQYNUMCKKHFKS-SIRJMXRZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 pre-incubated before 30 mins
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 524.13, ALogP 3.5, HBA 5, HBD 1, PSA 81.16, QED 0.56
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)c2cc(F)cc(F)c2)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)cc1
InChIKey: DQZBIIUSZDCRKY-HJKJRRJQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 602.7, ALogP 5.72, HBA 4, HBD 2, PSA 92.34, QED 0.22
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)c2ccc(C(F)(F)F)cc2)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)cc1
InChIKey: OTVOARDTFYXJFY-WDWXGRBNSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 634.72, ALogP 6.46, HBA 4, HBD 2, PSA 92.34, QED 0.19
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)c2ccccn2)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)cc1
InChIKey: RHSVFFVOKGHXKZ-TXJCICEVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 567.71, ALogP 4.84, HBA 5, HBD 2, PSA 105.23, QED 0.26
Compound (SMILES): O=C(CC1([C@H]2CCC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN2CCCC[C@H]2C1
InChIKey: JZXUGHRCBRCPON-ZKMPZPQNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 pre-incubated before 30 mins
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 520.14, ALogP 4.53, HBA 4, HBD 0, PSA 60.93, QED 0.55
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)c2ccc3c(c2)OCCO3)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)cc1
InChIKey: NYAHTYCAPUDWSX-BUCXEMNESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 624.76, ALogP 5.21, HBA 6, HBD 2, PSA 110.8, QED 0.22
Compound (SMILES): O=C(CC1([C@H]2CCC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC2(CCN2)CC1
InChIKey: VSGMPHWPOWPCHF-XZOQPEGZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 pre-incubated before 30 mins
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 506.11, ALogP 4.19, HBA 4, HBD 1, PSA 69.72, QED 0.63
Compound (SMILES): O=C(CC1([C@H]2CCC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CC2CCC(C1)N2CCO
InChIKey: FXFOLNQQHHEMOR-UIIQDGRDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 pre-incubated before 30 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 536.14, ALogP 3.5, HBA 5, HBD 1, PSA 81.16, QED 0.55
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(CC(N)=O)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BXPDPGQJBGTDAC-GDBMZVCRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 pre-incubated before 30 mins
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 384.93, ALogP 3.32, HBA 3, HBD 1, PSA 80.47, QED 0.82
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(Cc3ncco3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YCOGAHGFEYEAQE-SJLPKXTDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 pre-incubated before 30 mins
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 408.95, ALogP 4.67, HBA 4, HBD 0, PSA 63.41, QED 0.7
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(Cc3nc(C)no3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PGCKAECGLQMGNP-SJLPKXTDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 pre-incubated before 30 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 423.97, ALogP 4.38, HBA 5, HBD 0, PSA 76.3, QED 0.69
Compound (SMILES): O=C(NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)C(F)(F)F
InChIKey: ZUJPXZIUFHGAJI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 474.55, ALogP 4.33, HBA 5, HBD 1, PSA 48.47, QED 0.6
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(Cc3noc(C)n3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AFANGSZMNLRLKU-SJLPKXTDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 pre-incubated before 30 mins
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 423.97, ALogP 4.38, HBA 5, HBD 0, PSA 76.3, QED 0.69
Compound (SMILES): NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21
InChIKey: QLWUWVNGTYIEIX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 378.55, ALogP 3.61, HBA 5, HBD 1, PSA 45.39, QED 0.75
Compound (SMILES): CC(=O)NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21
InChIKey: ACZCVZUKGWGYJX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 420.58, ALogP 3.78, HBA 5, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): CCC(=O)NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21
InChIKey: GMJXFEMNNKZIHB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 434.61, ALogP 4.17, HBA 5, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): CCCC(=O)NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21
InChIKey: NDJMUWDIDQMYFY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 448.64, ALogP 4.56, HBA 5, HBD 1, PSA 48.47, QED 0.58
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(Cc3noc(CN(C)C(C)(C)CO)n3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MLBHRXIETSMRAN-TZIWHRDSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 pre-incubated before 30 mins
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 525.12, ALogP 4.27, HBA 7, HBD 1, PSA 99.77, QED 0.5
Compound (SMILES): O=C(NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)C1CC1
InChIKey: GYVLPHYAFKCJIG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 446.62, ALogP 4.17, HBA 5, HBD 1, PSA 48.47, QED 0.62
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccccn3)CC2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: FWLWAUDKOMJKDK-SYYKKAFVSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat cortex
Measurement: Kd = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 415.54, ALogP 2.87, HBA 4, HBD 1, PSA 55.47, QED 0.7
Compound (SMILES): CC(C)C(=O)NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21
InChIKey: NDCFZCPGTKKFMD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 448.64, ALogP 4.42, HBA 5, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): O=C(NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)c1ccccc1
InChIKey: AXDZGPVPBMNCMT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 482.65, ALogP 5.08, HBA 5, HBD 1, PSA 48.47, QED 0.42
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccccn3)CC2)C[C@@H]2c3cccc4[nH]c(Cl)c(c34)C[C@H]21
InChIKey: MCPROUXJZKHUBG-HGHGUNKESA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat cortex
Measurement: Kd = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 449.99, ALogP 3.53, HBA 4, HBD 1, PSA 55.47, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)NC2CCc3ccc(CCN4CCN(c5nsc6ccccc56)CC4)cc32)cc1
InChIKey: ZAAQJDPTTZJUDL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 496.68, ALogP 5.39, HBA 5, HBD 1, PSA 48.47, QED 0.39
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccccn3)CC2)C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21
InChIKey: JNZBHFXHCIXBOM-HGHGUNKESA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat cortex
Measurement: Kd = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 494.44, ALogP 3.63, HBA 4, HBD 1, PSA 55.47, QED 0.59
Compound (SMILES): O=C(NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)c1ccc(Cl)cc1
InChIKey: PHDDUIXSXSRRQU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 517.1, ALogP 5.73, HBA 5, HBD 1, PSA 48.47, QED 0.36
Compound (SMILES): O=C(NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)c1ccc(F)cc1
InChIKey: ZBUMCITULAAXBQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 500.64, ALogP 5.22, HBA 5, HBD 1, PSA 48.47, QED 0.39
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccccn3)CC2)C[C@@H]2c3cccc4[nH]c(I)c(c34)C[C@H]21
InChIKey: AJDCYXYRCBVXFK-HGHGUNKESA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat cortex
Measurement: Kd = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 541.44, ALogP 3.48, HBA 4, HBD 1, PSA 55.47, QED 0.51
Compound (SMILES): O=C(NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)c1cccnc1
InChIKey: CXZDAMKDHUXFMW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 483.64, ALogP 4.47, HBA 6, HBD 1, PSA 61.36, QED 0.44
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccccn3)CC2)C[C@@H]2c3cccc4[nH]c(O)c(c34)C[C@H]21
InChIKey: FJTBWSARWMWNOD-HGHGUNKESA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat cortex
Measurement: Kd = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 431.54, ALogP 2.58, HBA 5, HBD 2, PSA 75.7, QED 0.65
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(Cc3noc(CN4CCOCC4)n3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CWWHQEWKNCFPES-TZIWHRDSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 pre-incubated before 30 mins
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 509.07, ALogP 3.9, HBA 7, HBD 0, PSA 88.77, QED 0.53
Compound (SMILES): O=C(Cc1ccccc1)NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21
InChIKey: AKTHZRZKYPJJRC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 496.68, ALogP 5.01, HBA 5, HBD 1, PSA 48.47, QED 0.39
Compound (SMILES): CSc1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3C[C@@H](C(=O)N2CCN(c3ccccn3)CC2)CN1C
InChIKey: WMZQFLOCOUHOFA-SFGWALBWSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat cortex
Measurement: Kd = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 461.64, ALogP 3.59, HBA 5, HBD 1, PSA 55.47, QED 0.6
Compound (SMILES): CN(Cc1nc(CC2([C@H]3CCC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)no1)C(C)(C)CO
InChIKey: VPGTXENSHDCTLV-FCHUYYIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 pre-incubated before 30 mins
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 537.13, ALogP 4.27, HBA 7, HBD 1, PSA 99.77, QED 0.48
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1[C@H](C2CC2)CCC[C@@H]1C1(Cc2noc(CN3CCCC3)n2)CC1
InChIKey: GMGMXDBCSMRQME-FCHUYYIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 pre-incubated before 30 mins
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 505.08, ALogP 4.66, HBA 6, HBD 0, PSA 79.54, QED 0.52
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccccn3)CC2)C[C@@H]2c3cccc4[nH]c([S+](C)[O-])c(c34)C[C@H]21
InChIKey: HVBWRNGARSBLLO-AREQPRTKSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat cortex
Measurement: Kd = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 477.63, ALogP 2.61, HBA 5, HBD 1, PSA 78.53, QED 0.59
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(Cc3nc(CN(C)C(C)(C)CO)no3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: QWBIJZNHHTVJRM-TZIWHRDSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 pre-incubated before 30 mins
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 525.12, ALogP 4.27, HBA 7, HBD 1, PSA 99.77, QED 0.5
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccccn3)CC2)C[C@@H]2c3cccc4[nH]c(S(C)(=O)=O)c(c34)C[C@H]21
InChIKey: GMKQEBJHYYKMGI-SFGWALBWSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat cortex
Measurement: Kd = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 493.63, ALogP 2.28, HBA 6, HBD 1, PSA 89.61, QED 0.6
Compound (SMILES): O=C([C@H]1CN[C@@H]2Cc3c(Br)[nH]c4cccc(c34)[C@H]2C1)N1CCN(c2ccccn2)CC1
InChIKey: CQQQBUCNFNYLGF-WRWLIDTKSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat cortex
Measurement: Kd = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 480.41, ALogP 3.29, HBA 4, HBD 2, PSA 64.26, QED 0.59
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(Cc3nc(CN4CCCC4)no3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RLRBZKLERUDUCY-TZIWHRDSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 pre-incubated before 30 mins
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 493.07, ALogP 4.66, HBA 6, HBD 0, PSA 79.54, QED 0.53
Compound (SMILES): O=C(CCc1ccccc1)NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21
InChIKey: WLZVXPFXXASTLW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 510.71, ALogP 5.4, HBA 5, HBD 1, PSA 48.47, QED 0.34
Compound (SMILES): CCCCN1C[C@H](C(=O)N2CCN(c3ccccn3)CC2)C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21
InChIKey: HKHRBWOCFLSICR-ZILOHOTNSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat cortex
Measurement: Kd = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 536.52, ALogP 4.8, HBA 4, HBD 1, PSA 55.47, QED 0.51
Compound (SMILES): CN(Cc1noc(CC2([C@H]3CCC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)n1)C(C)(C)CO
InChIKey: ULUAOKMJKCFHDN-FCHUYYIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 pre-incubated before 30 mins
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 537.13, ALogP 4.27, HBA 7, HBD 1, PSA 99.77, QED 0.48
Compound (SMILES): CC(C)CCN1C[C@H](C(=O)N2CCN(c3ccccn3)CC2)C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21
InChIKey: IJWOVXYTICBRTE-QFZWGZQFSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat cortex
Measurement: Kd = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 550.55, ALogP 5.05, HBA 4, HBD 1, PSA 55.47, QED 0.48
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1[C@H](C2CC2)CCC[C@@H]1C1(Cc2nc(CN3CCCC3)no2)CC1
InChIKey: XHAUDRHLRBFHDL-FCHUYYIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 pre-incubated before 30 mins
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 505.08, ALogP 4.66, HBA 6, HBD 0, PSA 79.54, QED 0.52
Compound (SMILES): COCCN1C[C@H](C(=O)N2CCN(c3ccccn3)CC2)C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21
InChIKey: PMQOXWUBJSYNHV-KKLQWCBXSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat cortex
Measurement: Kd = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 538.49, ALogP 3.65, HBA 5, HBD 1, PSA 64.7, QED 0.54
Compound (SMILES): CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)O
InChIKey: NTCCRGGIJNDEAB-IRXDYDNUSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of ACE2
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 428.32, ALogP 3.32, HBA 5, HBD 3, PSA 104.45, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1[C@H](C2CC2)CCC[C@@H]1C1(Cc2nc(CN3CC[C@@H](O)C3)no2)CC1
InChIKey: SFICTTTWDKGKCQ-BAGYTPMASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 pre-incubated before 30 mins
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 521.08, ALogP 3.63, HBA 7, HBD 1, PSA 99.77, QED 0.57
Compound (SMILES): Cc1nnc(S/C(=C/c2ccc(-c3cc(Cl)ccc3C)o2)C(=O)O)[nH]1
InChIKey: HAQIFVQHRZHBAY-OVCLIPMQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.84, ALogP 4.55, HBA 5, HBD 2, PSA 92.01, QED 0.5
Compound (SMILES): O=C([C@@H]1C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]2N(CCCO)C1)N1CCN(c2ccccn2)CC1
InChIKey: OTBHQIBQOAQNAT-KKLQWCBXSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat cortex
Measurement: Kd = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 538.49, ALogP 3.39, HBA 5, HBD 2, PSA 75.7, QED 0.52
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21
InChIKey: VKDLJRKGABZQNK-OMXJDXKCSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat cortex
Measurement: Kd = 0.4898 nM (pChEMBL 9.3100004196167)
Descriptors: MW 529.43, ALogP 4.52, HBA 3, HBD 1, PSA 42.58, QED 0.53
Compound (SMILES): O=C(NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)c1ccco1
InChIKey: XBIPCIFARHCNNE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 472.61, ALogP 4.67, HBA 6, HBD 1, PSA 61.61, QED 0.44
Compound (SMILES): CCN1C[C@H](C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21
InChIKey: UMMKLUOMGXCWLU-SWWFSWNPSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat cortex
Measurement: Kd = 0.9772 nM (pChEMBL 9.010000228881836)
Descriptors: MW 543.46, ALogP 4.91, HBA 3, HBD 1, PSA 42.58, QED 0.51
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3cccc(=O)n3C)CC2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: KJKWEZOULJBPBG-SYYKKAFVSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat cortex
Measurement: Kd = 0.7586 nM (pChEMBL 9.119999885559082)
Descriptors: MW 445.57, ALogP 2.18, HBA 5, HBD 1, PSA 64.58, QED 0.66
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3cccc(=O)n3C)CC2)C[C@@H]2c3cccc4[nH]c(Cl)c(c34)C[C@H]21
InChIKey: CVRHJJACAHBCKK-HGHGUNKESA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat cortex
Measurement: Kd = 0.389 nM (pChEMBL 9.40999984741211)
Descriptors: MW 480.01, ALogP 2.83, HBA 5, HBD 1, PSA 64.58, QED 0.61
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3cccc(=O)n3C)CC2)C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21
InChIKey: AWFDCTXCTHGORH-HGHGUNKESA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat cortex
Measurement: Kd = 0.2042 nM (pChEMBL 9.6899995803833)
Descriptors: MW 524.46, ALogP 2.94, HBA 5, HBD 1, PSA 64.58, QED 0.56
Compound (SMILES): NCCNCCN1CC1
InChIKey: XJNAQZHMIAKQOK-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of ACE2
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 129.21, ALogP -1.15, HBA 3, HBD 2, PSA 41.06, QED 0.36
Compound (SMILES): CCn1c(N2CCN(C(=O)[C@@H]3C[C@@H]4c5cccc6[nH]c(Cl)c(c56)C[C@H]4N(C)C3)CC2)cccc1=O
InChIKey: YOSGAJFSIWFRCN-SFGWALBWSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat cortex
Measurement: Kd = 0.3802 nM (pChEMBL 9.420000076293945)
Descriptors: MW 494.04, ALogP 3.31, HBA 5, HBD 1, PSA 64.58, QED 0.61
Compound (SMILES): CCn1c(N2CCN(C(=O)[C@@H]3C[C@@H]4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)CC2)cccc1=O
InChIKey: HINUKPGHYMZLRL-SFGWALBWSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat cortex
Measurement: Kd = 0.2818 nM (pChEMBL 9.550000190734863)
Descriptors: MW 538.49, ALogP 3.42, HBA 5, HBD 1, PSA 64.58, QED 0.56
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: RGBCNCAGFIDBCR-IHLLOCCUSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat cortex
Measurement: Kd = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 449, ALogP 4.13, HBA 3, HBD 1, PSA 42.58, QED 0.64
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C[C@@H]2c3cccc4[nH]c(Cl)c(c34)C[C@H]21
InChIKey: MNZMPCHHDZNYHL-AYPBNUJASA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat cortex
Measurement: Kd = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 483.44, ALogP 4.78, HBA 3, HBD 1, PSA 42.58, QED 0.57
Compound (SMILES): O=C(NC1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)c1ccno1
InChIKey: LHFRREYTABIJEO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 473.6, ALogP 4.07, HBA 7, HBD 1, PSA 74.5, QED 0.46
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21
InChIKey: GSWDCTMPNDMBDF-AYPBNUJASA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat cortex
Measurement: Kd = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 527.89, ALogP 4.89, HBA 3, HBD 1, PSA 42.58, QED 0.52
Compound (SMILES): O=C(NC1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21)C(F)(F)F
InChIKey: NATFNVDYLPURMJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 474.55, ALogP 4.33, HBA 5, HBD 1, PSA 48.47, QED 0.6
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: JYURLFGIJFZTQW-IHLLOCCUSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat cortex
Measurement: Kd = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 459.55, ALogP 3.38, HBA 5, HBD 1, PSA 85.72, QED 0.48
Compound (SMILES): CC(=O)NC1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21
InChIKey: IKINOGQZTQWAIL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 420.58, ALogP 3.78, HBA 5, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): CCC(=O)NC1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21
InChIKey: BNPYZAAZLNWAPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 434.61, ALogP 4.17, HBA 5, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2c3cccc4[nH]c(Cl)c(c34)C[C@H]21
InChIKey: NLNAFNZFBHZFQC-AYPBNUJASA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat cortex
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 494, ALogP 4.04, HBA 5, HBD 1, PSA 85.72, QED 0.44
Compound (SMILES): CCCC(=O)NC1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21
InChIKey: KVDPUCCGORKFOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 448.64, ALogP 4.56, HBA 5, HBD 1, PSA 48.47, QED 0.58
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21
InChIKey: OVPRAMLDKKOSKX-AYPBNUJASA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat cortex
Measurement: Kd = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 538.45, ALogP 4.15, HBA 5, HBD 1, PSA 85.72, QED 0.4
Compound (SMILES): O=C(NC1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21)C1CC1
InChIKey: LSIUKLXQSPBSEE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 446.62, ALogP 4.17, HBA 5, HBD 1, PSA 48.47, QED 0.62
Compound (SMILES): CC(C)C(=O)NC1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21
InChIKey: FQBBSOFRGNNFDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 448.64, ALogP 4.42, HBA 5, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)C[C@@H]2c3cccc4[nH]c(Cl)c(c34)C[C@H]21
InChIKey: JRUPWIBSWDLMQK-OMXJDXKCSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat cortex
Measurement: Kd = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 484.98, ALogP 4.41, HBA 3, HBD 1, PSA 42.58, QED 0.59
Compound (SMILES): O=C(NC1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21)c1ccc(F)cc1
InChIKey: PHCUGENQVJPTLC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 500.64, ALogP 5.22, HBA 5, HBD 1, PSA 48.47, QED 0.39
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc4nonc4c3)CC2)C[C@@H]2c3cccc4[nH]c(Cl)c(c34)C[C@H]21
InChIKey: YCNYZBALHNTBHN-OMXJDXKCSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat cortex
Measurement: Kd = 0.389 nM (pChEMBL 9.40999984741211)
Descriptors: MW 491, ALogP 3.67, HBA 6, HBD 1, PSA 81.5, QED 0.46
Compound (SMILES): O=C(NC1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21)c1cccnc1
InChIKey: GFQPGTMHAHWZHS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 483.64, ALogP 4.47, HBA 6, HBD 1, PSA 61.36, QED 0.44
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc4nonc4c3)CC2)C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21
InChIKey: GZFMZJDVLOZLLL-OMXJDXKCSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat cortex
Measurement: Kd = 0.3715 nM (pChEMBL 9.430000305175781)
Descriptors: MW 535.45, ALogP 3.78, HBA 6, HBD 1, PSA 81.5, QED 0.42
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc4nsnc4n3)CC2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: SMRNCXKQIBBTEA-HGHGUNKESA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat cortex
Measurement: Kd = 1.023 nM (pChEMBL 8.989999771118164)
Descriptors: MW 473.61, ALogP 2.88, HBA 7, HBD 1, PSA 81.25, QED 0.48
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc4nsnc4n3)CC2)C[C@@H]2c3cccc4[nH]c(Cl)c(c34)C[C@H]21
InChIKey: APMKIUAVCAZQDA-AKCHCHLHSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat cortex
Measurement: Kd = 0.2399 nM (pChEMBL 9.619999885559082)
Descriptors: MW 508.05, ALogP 3.53, HBA 7, HBD 1, PSA 81.25, QED 0.45
Compound (SMILES): CN1C[C@H](C(=O)N2CCN(c3ccc4nsnc4n3)CC2)C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21
InChIKey: OMAJOZIPAPZWEL-AKCHCHLHSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from sst1 receptor in rat cortex
Measurement: Kd = 0.3715 nM (pChEMBL 9.430000305175781)
Descriptors: MW 552.5, ALogP 3.64, HBA 7, HBD 1, PSA 81.25, QED 0.41