lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CC(C)NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: MWXMSVBJVUWPSB-JRZJBTRGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to mu 1 opioid receptor in rat brain membranes
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 406.53, ALogP 0.82, HBA 5, HBD 5, PSA 133.55, QED 0.39
Compound (SMILES): CC(C)CCNC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: NFHMVLYHHDKJEK-CJNGLKHVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to mu 1 opioid receptor in rat brain membranes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 378.47, ALogP 0.05, HBA 5, HBD 5, PSA 133.55, QED 0.39
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccc(C(F)(F)F)cc3)cc21
InChIKey: JOCNDLZDRNVPCH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 326.28, ALogP 4.37, HBA 3, HBD 0, PSA 42.85, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3cc(F)c(F)c(F)c3)cs2)cc1
InChIKey: YUXRZMJBOMYGHS-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity was evaluated on chinese hamster ovary (CHO) cells expressing the cloned human beta-1 adrenergic receptor in the presence of [125I]- iodocyanopindolol.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 610.68, ALogP 5.96, HBA 7, HBD 3, PSA 104.21, QED 0.13
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)cc1
InChIKey: PXQITGQLJXJUBG-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity was evaluated on chinese hamster ovary (CHO) cells expressing the cloned human beta-1 adrenergic receptor in the presence of [125I]- iodocyanopindolol.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 624.71, ALogP 6.56, HBA 7, HBD 3, PSA 104.21, QED 0.14
Compound (SMILES): Nc1cccc(-c2cc3c(nn2)-c2ccccc2C3=O)c1
InChIKey: IHRZQEYYPGNDJD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 273.3, ALogP 2.94, HBA 4, HBD 1, PSA 68.87, QED 0.54
Compound (SMILES): Nc1nc(N)c2cc(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: RGUQKUKRLMXLCM-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: In vitro inhibitory concentration against Lactobacillus casei thymidylate synthetase
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 438.44, ALogP 1.02, HBA 8, HBD 5, PSA 194.41, QED 0.32
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2c(=O)nc3ccccn3c2=O)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: QOOGIVWLICWQOB-HARLFGEKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP2)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 508, ALogP 4.45, HBA 7, HBD 1, PSA 93.67, QED 0.41
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nc3ccccn3c2=O)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: SPHCUXPEUQITEV-HARLFGEKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP2)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 479.99, ALogP 5.09, HBA 6, HBD 1, PSA 76.6, QED 0.42
Compound (SMILES): N#Cc1ccc(-c2ccc(S[C@H]3CC[C@@H](Cn4nnc5ccccc5c4=O)[C@@H]3C(=O)O)cc2)cc1
InChIKey: HIYYLOFJQXHPRU-OPXMRZJTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP2)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 482.57, ALogP 4.6, HBA 7, HBD 1, PSA 108.87, QED 0.43
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1Sc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: UROHLDAMBMAOKL-DPSWKAHMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP2)
Measurement: IC50 = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 514.63, ALogP 5.34, HBA 8, HBD 1, PSA 97.97, QED 0.33
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1Sc1ccc(-c2nccs2)cc1
InChIKey: KZZHUKUOPGQIRQ-YSSFQJQWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP2)
Measurement: IC50 > 8 nM (pChEMBL 8.097000122070312)
Descriptors: MW 464.57, ALogP 4.19, HBA 8, HBD 1, PSA 97.97, QED 0.46
Compound (SMILES): CSc1ccc(-c2ccc(S[C@H]3CC[C@@H](Cn4nnc5ccccc5c4=O)[C@@H]3C(=O)O)cc2)cc1
InChIKey: DAAIDRXNEKWJIQ-LQGLAIQGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP2)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 503.65, ALogP 5.45, HBA 7, HBD 1, PSA 85.08, QED 0.34
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1SCCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: IDKKXCKXGPPWMS-MZBJOSPHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP2)
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 520.05, ALogP 5.57, HBA 6, HBD 1, PSA 85.08, QED 0.33
Compound (SMILES): O=C(c1cc2ccc(O)cc2[nH]1)N1CCC(CCc2ccccc2)CC1
InChIKey: AFLMEDYILBVTLD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ro 25,6981 from NR2B NMDA receptor in rat forebrain
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 348.45, ALogP 4.36, HBA 2, HBD 2, PSA 56.33, QED 0.74
Compound (SMILES): CN1c2ccccc2C(c2ccccc2F)=NCC1CCNC(=O)c1ccsc1
InChIKey: AVUSYTRJVKZPGP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 from human cloned receptor
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 407.51, ALogP 4.36, HBA 4, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3cccc4[nH]cnc34)c2c1
InChIKey: IJEMOGZEWHHTQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labeled with [3H]8-OH-DPAT radioligand
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 352.41, ALogP 3.78, HBA 3, HBD 3, PSA 65.73, QED 0.42
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1Sc1ccc(-c2ccncc2)cc1
InChIKey: LAXIFXUCVNKYRQ-TZYHBYERSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP2)
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 458.54, ALogP 4.13, HBA 7, HBD 1, PSA 97.97, QED 0.46
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: QKYPFBUZQDJQHX-NWVWQQAFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP2)
Measurement: IC50 = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 492, ALogP 5.38, HBA 6, HBD 1, PSA 85.08, QED 0.39
Compound (SMILES): O=C(NO)C(CCn1nnc2ccccc2c1=O)CSc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: NOCFVGZKPITVEY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP2)
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 480.98, ALogP 4.42, HBA 7, HBD 2, PSA 97.11, QED 0.22
Compound (SMILES): CCC[C@H]1C=C2N(C)C(=O)CC[C@]2(C)C2CC[C@]3(C)C(C(C)CCCC(C)C)CCC3C21
InChIKey: LQCNWPURKYJRJY-BAXVIPIKSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of type 2 steroid-5-alpha-reductase
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 441.74, ALogP 8.08, HBA 1, HBD 0, PSA 20.31, QED 0.39
Compound (SMILES): CC[C@H]1C=C2N(C)C(=O)CC[C@]2(C)C2CC[C@]3(C)C(C(C)CCCC(C)C)CCC3C21
InChIKey: BFZBGOLMOZMRNW-KGNIKIJOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of type 2 steroid-5-alpha-reductase
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 427.72, ALogP 7.69, HBA 1, HBD 0, PSA 20.31, QED 0.43
Compound (SMILES): Nc1nc(NC2CCCCC2)nc(NC2Cc3ccccc3C2)n1
InChIKey: KEALMTAPYCEXPH-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Bacillus subtilis
UniProt: P13956
Assay: Inhibitory activity against ErmC methylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 324.43, ALogP 2.78, HBA 6, HBD 3, PSA 88.75, QED 0.8
Compound (SMILES): O=C(O)c1ccc(-c2ccc(C(=O)O)cn2)nc1
InChIKey: KVQMUHHSWICEIH-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase by chromatographic determination of [14C]-succinic acid on ion-exchange minicolumna
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 244.21, ALogP 1.54, HBA 4, HBD 2, PSA 100.38, QED 0.85
Compound (SMILES): c1ccc2c(CCCNCCOc3cccc4[nH]cnc34)c[nH]c2c1
InChIKey: KDBNOLRCLHHEBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labeled with [3H]8-OH-DPAT radioligand
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 334.42, ALogP 3.65, HBA 3, HBD 3, PSA 65.73, QED 0.43
Compound (SMILES): Fc1cc2c(c(OCCNCCCc3c[nH]c4ccc(F)cc34)c1)OCCC2
InChIKey: REHCIQBRDJQQIG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition concentration against [3H]5-HT uptake by human serotonin transporter in JAR cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 386.44, ALogP 4.37, HBA 3, HBD 2, PSA 46.28, QED 0.57
Compound (SMILES): Fc1cc2c(c(OCCNCCc3c[nH]c4ccc(F)cc34)c1)OCCC2
InChIKey: DUTGEQMBAUMVEL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition concentration against [3H]5-HT uptake by human serotonin transporter in JAR cells
Measurement: IC50 = 86.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 372.42, ALogP 3.98, HBA 3, HBD 2, PSA 46.28, QED 0.62
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3cccc4c3CCCC4)c2c1
InChIKey: WEVQBZNODPTEIQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition concentration against [3H]5-HT uptake by human serotonin transporter in JAR cells
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 366.48, ALogP 4.79, HBA 2, HBD 2, PSA 37.05, QED 0.56
Compound (SMILES): CC(=O)N(CCC1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: PVDWMIZKHNFLPF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 336.48, ALogP 4.34, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): Fc1cc2c(c(OCCNCCc3c[nH]c4ccccc34)c1)OCCC2
InChIKey: ISBIUGFQLVFPNK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition concentration against [3H]5-HT uptake by human serotonin transporter in JAR cells
Measurement: IC50 = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 354.43, ALogP 3.84, HBA 3, HBD 2, PSA 46.28, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: LCKYRQRGZIOXSQ-YUFRUUSSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against Thrombin; 0.029-0.15 uM
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1329.42
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(-c2ccccn2)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(-c2ccccn2)cc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIKey: KBBBMHGFCVYISD-CXPJILFNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease expressed in Escherichia coli
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 768.91, ALogP 2.78, HBA 10, HBD 6, PSA 201.1, QED 0.08
Compound (SMILES): Fc1cc2c(c(OCCNCCCc3c[nH]c4ccc(F)cc34)c1)OCC2
InChIKey: NTASJIHWLYXQFW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition concentration against [3H]5-HT uptake by human serotonin transporter in JAR cells
Measurement: IC50 = 61.5 nM (pChEMBL 7.210000038146973)
Descriptors: MW 372.42, ALogP 3.98, HBA 3, HBD 2, PSA 46.28, QED 0.59
Compound (SMILES): Fc1cc(OCCNCCCc2c[nH]c3ccc(F)cc23)c2c(c1)OCCO2
InChIKey: ALJJNAMKZDVVQD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition concentration against [3H]5-HT uptake by human serotonin transporter in JAR cells
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 388.41, ALogP 3.82, HBA 4, HBD 2, PSA 55.51, QED 0.58
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3cccc4c3OCCO4)c2c1
InChIKey: KHNYULBQTPNFTQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition concentration against [3H]5-HT uptake by human serotonin transporter in JAR cells
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 370.42, ALogP 3.68, HBA 4, HBD 2, PSA 55.51, QED 0.59
Compound (SMILES): Fc1cc2c(c(OCCNCCc3c[nH]c4ccc(F)cc34)c1)OCC2
InChIKey: VRHDCZABKKGHEU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition concentration against [3H]5-HT uptake by human serotonin transporter in JAR cells
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 358.39, ALogP 3.59, HBA 3, HBD 2, PSA 46.28, QED 0.63
Compound (SMILES): Fc1cc(OCCNCCCc2c[nH]c3ccc(F)cc23)c2occc2c1
InChIKey: XWCDDZAVVYXKCC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition concentration against [3H]5-HT uptake by human serotonin transporter in JAR cells
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 370.4, ALogP 4.79, HBA 3, HBD 2, PSA 50.19, QED 0.44
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3cccc4ncccc34)c2c1
InChIKey: FKQLIZKVHZDRRD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition concentration against [3H]5-HT uptake by human serotonin transporter in JAR cells
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 363.44, ALogP 4.46, HBA 3, HBD 2, PSA 49.94, QED 0.45
Compound (SMILES): Brc1cnc(N2CCNCC2)c2ncc(Br)n12
InChIKey: CEJIGBDVFFLFEB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Binding affinity at Beta-1 adrenergic receptor in guinea pigs by [125I]CYP displacement
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 361.04, ALogP 1.66, HBA 5, HBD 1, PSA 45.46, QED 0.84
Compound (SMILES): COc1cc2[nH]cc(CCNC(C)=O)c2cc1OC
InChIKey: WRYUMPMURJHKNE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]2-iodomelatonin from human recombinant MT2 receptor expressed in African green monkey COS7 cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 262.31, ALogP 1.86, HBA 3, HBD 2, PSA 63.35, QED 0.86
Compound (SMILES): Fc1ccc2[nH]cc(CCNCCOc3cccc4c3OCCO4)c2c1
InChIKey: VDDABROBOWDPAL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition concentration against [3H]5-HT uptake by human serotonin transporter in JAR cells
Measurement: IC50 = 84.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 356.4, ALogP 3.29, HBA 4, HBD 2, PSA 55.51, QED 0.64
Compound (SMILES): c1ccc2c(CCCCNCCOc3cccc4[nH]ccc34)c[nH]c2c1
InChIKey: UIXPCYZWBFDFKV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition concentration against [3H]5-HT uptake by human serotonin transporter in JAR cells
Measurement: IC50 = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 347.46, ALogP 4.64, HBA 2, HBD 3, PSA 52.84, QED 0.39
Compound (SMILES): Oc1ccccc1/C=C/c1ccc2ccccc2n1
InChIKey: NXNDEWNGCMCWMA-ZRDIBKRKSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of Neprilysin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.3, ALogP 4.11, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): Oc1ccc(/C=C/c2ccc3ccccc3n2)cc1
InChIKey: ZIZCWUNKNLIXMX-WEVVVXLNSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 247.3, ALogP 4.11, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): Nc1nc(NC2Cc3ccccc3C2)nc(N2CCC(C(=O)O)CC2)n1
InChIKey: UAOUYPBTYZHZQK-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Bacillus subtilis
UniProt: P13956
Assay: Inhibitory activity against ErmC methylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 354.41, ALogP 1.33, HBA 7, HBD 3, PSA 117.26, QED 0.75
Compound (SMILES): Nc1nc(NC2Cc3ccccc3C2)nc(N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)n1
InChIKey: ZLGMLXUNZJUGAG-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Bacillus subtilis
UniProt: P13956
Assay: Inhibitory activity against ErmC methylase
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 496.62, ALogP 3.09, HBA 7, HBD 4, PSA 124.85, QED 0.31
Compound (SMILES): CC1CN=C2C(N3CCNCC3)=NC=CN21.O=C(O)C/C=C\CC(=O)O
InChIKey: DDLRSDUTHPWRGU-BTJKTKAUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Binding affinity at Beta-1 adrenergic receptor in guinea pigs by [125I]CYP displacement
Measurement: Ki = 10310 nM (pChEMBL 4.989999771118164)
Descriptors: MW 363.42
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(CCc2ccccc2)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(CCc2ccccc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIKey: WSIGESKMDUMSIL-LVFDAWRISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Equilibrium constant for the interaction between inhibitor and HIV-1 Protease
Measurement: Kd = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 823.04, ALogP 4.22, HBA 8, HBD 6, PSA 175.32, QED 0.06
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(-c2ccsc2)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(-c2ccsc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIKey: AJZAPEZJWWQJHC-UWNKZCSISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease expressed in Escherichia coli
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 778.99, ALogP 4.11, HBA 10, HBD 6, PSA 175.32, QED 0.08
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(Br)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(Br)cc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIKey: FFUDEABEDNGPMU-BQXGFVACSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease expressed in Escherichia coli
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 772.53, ALogP 2.18, HBA 8, HBD 6, PSA 175.32, QED 0.14
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1S(=O)(=O)CCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: IYWLZQLIFMUDCK-MZBJOSPHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP2)
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 552.05, ALogP 4.25, HBA 7, HBD 1, PSA 119.22, QED 0.35
Compound (SMILES): Brc1cnc(N2CCNCC2)c2nccn12
InChIKey: SOIWQJOBNCOQPP-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Binding affinity at Beta-1 adrenergic receptor in guinea pigs by [125I]CYP displacement
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 282.15, ALogP 0.9, HBA 5, HBD 1, PSA 45.46, QED 0.84
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1S(=O)(=O)CCc1ccc(-c2ccc(F)cc2)cc1
InChIKey: FSFVECJWHSGENK-MZBJOSPHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP2)
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 535.59, ALogP 4.23, HBA 5, HBD 1, PSA 108.82, QED 0.43
Compound (SMILES): Nc1nc(NC2Cc3ccccc3C2)nc(N2CCC(CO)CC2)n1
InChIKey: PJQIKLCVEQIEIM-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Bacillus subtilis
UniProt: P13956
Assay: Inhibitory activity against ErmC methylase
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 340.43, ALogP 1.24, HBA 7, HBD 3, PSA 100.19, QED 0.77
Compound (SMILES): CN1CCN(c2ncc(Br)n3ccnc23)CC1
InChIKey: GGMJIGKSISOICZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Binding affinity at Beta-1 adrenergic receptor in guinea pigs by [125I]CYP displacement
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 296.17, ALogP 1.24, HBA 5, HBD 0, PSA 36.67, QED 0.79
Compound (SMILES): Nc1nc(NC2CCc3ccccc32)nc(N2CCCCC2)n1
InChIKey: PLNVWRIZQLUUQA-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Bacillus subtilis
UniProt: P13956
Assay: Inhibitory activity against ErmC methylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 310.41, ALogP 2.54, HBA 6, HBD 2, PSA 79.96, QED 0.91
Compound (SMILES): C[C@@H](Nc1nc(N)nc(N2CCCCC2)n1)c1ccccc1
InChIKey: VVCZWONMBSHPOA-GFCCVEGCSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Bacillus subtilis
UniProt: P13956
Assay: Inhibitory activity against ErmC methylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 298.39, ALogP 2.62, HBA 6, HBD 2, PSA 79.96, QED 0.9
Compound (SMILES): COc1ccc2[nH]c(Cc3ccccc3)c(CCNC(C)=O)c2c1
InChIKey: MUQOTEHRXIKHKR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]2-iodomelatonin from human recombinant MT2 receptor expressed in African green monkey COS7 cells
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 322.41, ALogP 3.45, HBA 2, HBD 2, PSA 54.12, QED 0.73
Compound (SMILES): O=C(NCc1ccc(F)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: VWCCHJFFYCGXFL-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23576
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-2-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 296.3, ALogP 2.81, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1S(=O)(=O)CCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: AKWUAHDLDRSRDC-MZBJOSPHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP2)
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 552.05, ALogP 4.74, HBA 5, HBD 1, PSA 108.82, QED 0.41
Compound (SMILES): CN1CCN(c2nccn3c(Br)cnc23)CC1
InChIKey: VZCYSYZVWZAODO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Binding affinity at Beta-1 adrenergic receptor in guinea pigs by [125I]CYP displacement
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 296.17, ALogP 1.24, HBA 5, HBD 0, PSA 36.67, QED 0.79
Compound (SMILES): CC(C)CCCC(C)C1CCC2C3CCC4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C
InChIKey: QASMLJURBZXYNW-IUHCEVCYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of type 2 steroid-5-alpha-reductase
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 401.68, ALogP 6.93, HBA 1, HBD 0, PSA 20.31, QED 0.49
Compound (SMILES): CN1C(=O)[C@H](NC(=O)CCc2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: NEADABCFDISZHX-XMMPIXPASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half maximal inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig cerebral cortex.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 397.48, ALogP 3.58, HBA 3, HBD 1, PSA 61.77, QED 0.72
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: IFCFGMLOBSUCSN-NWVWQQAFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP2)
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 524, ALogP 4.07, HBA 7, HBD 1, PSA 119.22, QED 0.4
Compound (SMILES): O=C1N[C@H](C(=O)O)CSCCCCCCCC1CS
InChIKey: IEXLNMCXTFFDIL-DTIOYNMSSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested in vitro for the inhibition of angiotensin converting enzyme from rabbit lung
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 305.47, ALogP 2.19, HBA 4, HBD 3, PSA 66.4, QED 0.68
Compound (SMILES): CSc1ccc(-c2ccc(S[C@H]3CC[C@@H](Cn4c(=O)nc5ccccn5c4=O)[C@@H]3C(=O)O)cc2)cc1
InChIKey: FWGPCZGIMGDSOM-APTRMMRNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP2)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 519.65, ALogP 4.52, HBA 8, HBD 1, PSA 93.67, QED 0.36
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3cccc4[nH]ccc34)c2c1
InChIKey: PFSLDEREWKLRLJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition concentration against [3H]5-HT uptake by human serotonin transporter in JAR cells
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 351.43, ALogP 4.39, HBA 2, HBD 3, PSA 52.84, QED 0.41
Compound (SMILES): c1ccc2c(CCCNCCOc3cccc4[nH]ccc34)c[nH]c2c1
InChIKey: FJYSNFYXXFBCDC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition concentration against [3H]5-HT uptake by human serotonin transporter in JAR cells
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 333.44, ALogP 4.25, HBA 2, HBD 3, PSA 52.84, QED 0.42
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3cccc4nccnc34)c2c1
InChIKey: VWAVMVBNSJOHSA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition concentration against [3H]5-HT uptake by human serotonin transporter in JAR cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 364.42, ALogP 3.85, HBA 4, HBD 2, PSA 62.83, QED 0.47
Compound (SMILES): COc1cc2c(CCNC(C)=O)c[nH]c2cc1O
InChIKey: OMYMRCXOJJZYKE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 248.28, ALogP 1.56, HBA 3, HBD 3, PSA 74.35, QED 0.77
Compound (SMILES): N#Cc1ccc(-c2ccc(S[C@H]3CC[C@@H](Cn4c(=O)nc5ccccn5c4=O)[C@@H]3C(=O)O)cc2)cc1
InChIKey: GQVFUZHQNCWOMM-SSPYTLHUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP2)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 498.56, ALogP 3.67, HBA 8, HBD 1, PSA 117.46, QED 0.43
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nc3n(c2=O)CCCCC3)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: XJZZRJAENCZOAK-APTRMMRNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP2)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 498.05, ALogP 5.36, HBA 6, HBD 1, PSA 77.12, QED 0.5
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2NNc3ccsc3C2=O)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: IHWAKJKUYYZNCF-NDXORKPFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP2)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 500.05, ALogP 5.63, HBA 6, HBD 3, PSA 81.67, QED 0.41
Compound (SMILES): Cc1cnc(N2CCN(C)CC2)c2nccn12
InChIKey: YPGUQGOZRFFFJW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Binding affinity at Beta-1 adrenergic receptor in guinea pigs by [125I]CYP displacement
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 231.3, ALogP 0.79, HBA 5, HBD 0, PSA 36.67, QED 0.73
Compound (SMILES): COc1ccccc1OCCNCCCCc1c[nH]c2ccccc12
InChIKey: SOVXXZPVUNBMAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labeled with [3H]8-OH-DPAT radioligand
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 338.45, ALogP 4.17, HBA 3, HBD 2, PSA 46.28, QED 0.55
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1SCCc1ccc(-c2ccc(F)cc2)cc1
InChIKey: DZFFLJXATZFATL-MZBJOSPHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP2)
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 503.6, ALogP 5.54, HBA 4, HBD 1, PSA 74.68, QED 0.41
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1SCCc1ccc(-c2ccccc2)cc1
InChIKey: UVAFSUYDCCCUTO-HRNNMHKYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP2)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 485.61, ALogP 5.4, HBA 4, HBD 1, PSA 74.68, QED 0.43
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1Sc1ccc(-c2ccccc2)cc1
InChIKey: CXRYZROMBCZZFO-IGKWTDBASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP2)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 457.55, ALogP 5.22, HBA 4, HBD 1, PSA 74.68, QED 0.51
Compound (SMILES): Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1
InChIKey: ASSKKCTXCCCXLQ-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Bacillus subtilis
UniProt: P13956
Assay: Inhibitory activity against ErmC methylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 262.36, ALogP 1.43, HBA 6, HBD 1, PSA 71.17, QED 0.87
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1SCc1ccc(-c2ccccc2)cc1
InChIKey: BHBDAWJEKOCFGP-TUSQITKMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP2)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 471.58, ALogP 5.36, HBA 4, HBD 1, PSA 74.68, QED 0.47
Compound (SMILES): Nc1nc(NC2Cc3ccc(F)cc3C2)nc(N2CCCCC2)n1
InChIKey: QGCUBJONLOMFPY-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Bacillus subtilis
UniProt: P13956
Assay: Inhibitory activity against ErmC methylase
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 328.4, ALogP 2.16, HBA 6, HBD 2, PSA 79.96, QED 0.9
Compound (SMILES): Nc1nc(NC2CCCCC2)nc(N2CCCCC2)n1
InChIKey: OJIFMMPRAKIUDY-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Bacillus subtilis
UniProt: P13956
Assay: Inhibitory activity against ErmC methylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 276.39, ALogP 2.19, HBA 6, HBD 2, PSA 79.96, QED 0.88
Compound (SMILES): CC(C)CCCC(C)C1CCC2C3C(CC[C@]12C)[C@@]1(C)CCC(=O)N(C)C1=C[C@@H]3C
InChIKey: FAGYSQSLIMHWHR-OXKISYSDSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of type 2 steroid-5-alpha-reductase
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 413.69, ALogP 7.3, HBA 1, HBD 0, PSA 20.31, QED 0.46
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: ZJZQKHRYJFXZRK-YDALLXLXSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of bovine trypsin.
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 390.47, ALogP 0.15, HBA 6, HBD 4, PSA 152.56, QED 0.21
Compound (SMILES): COc1ccccc1OCCNCCCc1c[nH]c2ccc(F)cc12
InChIKey: ZYYXVOLNZWMYHV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition concentration against [3H]5-HT uptake by human serotonin transporter in JAR cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 342.41, ALogP 3.92, HBA 3, HBD 2, PSA 46.28, QED 0.58
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2NNc3[nH]cnc3C2=O)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: JIIMVBXHLBKVOM-SNRMKQJTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP2)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 483.98, ALogP 4.29, HBA 6, HBD 4, PSA 110.35, QED 0.41
Compound (SMILES): C(=C/c1ccc2ccccc2n1)\c1ccccc1
InChIKey: RLGKSXCGHMXELQ-ZRDIBKRKSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro inhibition of [3H]LTD4 binding to guinea pig lung membranes
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 231.3, ALogP 4.41, HBA 1, HBD 0, PSA 12.89, QED 0.64
Compound (SMILES): COS(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: OUGACINGODRTQH-IODNYQNNSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of bovine trypsin.
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 482.59, ALogP 0.37, HBA 8, HBD 3, PSA 170.07, QED 0.19
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: WDLCEQHBZCLHFF-MOGJOVFKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of bovine trypsin.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 446.58, ALogP 1.57, HBA 6, HBD 4, PSA 152.56, QED 0.18
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1Sc1ccc(-c2c[nH]nn2)cc1
InChIKey: CJLBNTMKOCAXSY-GKCIPKSASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP2)
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 448.51, ALogP 2.85, HBA 8, HBD 2, PSA 126.65, QED 0.46
Compound (SMILES): COc1ccc(F)cc1OCCNCCc1c[nH]c2ccccc12
InChIKey: PDGNKMACWXAEOS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition concentration against [3H]5-HT uptake by human serotonin transporter in JAR cells
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 328.39, ALogP 3.53, HBA 3, HBD 2, PSA 46.28, QED 0.62
Compound (SMILES): CN[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: RKZSNTNMEFVBDT-MRVPVSSYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards Dopamine receptor D3 by displacement of [3H](+)-7-OH-DPAT.
Measurement: Ki = 2333 nM (pChEMBL 5.630000114440918)
Descriptors: MW 203.25, ALogP 0.47, HBA 3, HBD 2, PSA 49.82, QED 0.71
Compound (SMILES): COc1ccc(OC(=O)C2C(c3ccc(Cl)cc3)CC3CCC2N3C)cc1
InChIKey: UHKQIPANFISESU-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 1522 nM (pChEMBL 5.820000171661377)
Descriptors: MW 385.89, ALogP 4.52, HBA 4, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): c1cnc2c(OCCNCCCc3c[nH]c4ccccc34)cccc2c1
InChIKey: IRZUEVZANGAMPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labeled with [3H]8-OH-DPAT radioligand
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 345.45, ALogP 4.32, HBA 3, HBD 2, PSA 49.94, QED 0.47
Compound (SMILES): c1ccc2c(OCCNCCCc3c[nH]c4ccccc34)cccc2c1
InChIKey: LTMYWNLLSXEOLG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition concentration against [3H]5-HT uptake by human serotonin transporter in JAR cells
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 344.46, ALogP 4.92, HBA 2, HBD 2, PSA 37.05, QED 0.45
Compound (SMILES): COc1ccc(F)cc1OCCNCCCc1c[nH]c2ccc(F)cc12
InChIKey: JVZKOTRMFQSGLN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition concentration against [3H]5-HT uptake by human serotonin transporter in JAR cells
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 360.4, ALogP 4.06, HBA 3, HBD 2, PSA 46.28, QED 0.57
Compound (SMILES): CN(CCC1CN=C(c2ccccc2)c2ccccc2N1C)C(=O)c1cccs1
InChIKey: CKGHAUDWGMFVJT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 from human cloned receptor
Measurement: Ki = 4.34 nM (pChEMBL 8.359999656677246)
Descriptors: MW 403.55, ALogP 4.57, HBA 4, HBD 0, PSA 35.91, QED 0.63
Compound (SMILES): COc1ccc2c(c1)CC(Nc1nc(N)nc(N3CCCCC3)n1)C2
InChIKey: UPHUNEXJOGSURX-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Bacillus subtilis
UniProt: P13956
Assay: Inhibitory activity against ErmC methylase
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 340.43, ALogP 2.03, HBA 7, HBD 2, PSA 89.19, QED 0.88
Compound (SMILES): Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1
InChIKey: QXPOMFHSKDIDKY-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Bacillus subtilis
UniProt: P13956
Assay: Inhibitory activity against ErmC methylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 270.34, ALogP 2.19, HBA 6, HBD 2, PSA 79.96, QED 0.89
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(-c2cccc([N+](=O)[O-])c2)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(-c2cccc([N+](=O)[O-])c2)cc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIKey: GNZIXCJETYMUQA-OYEZVYLDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease expressed in Escherichia coli
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 856.93, ALogP 3.8, HBA 12, HBD 6, PSA 261.6, QED 0.05
Compound (SMILES): COc1ccc(F)cc1OCCNCCc1c[nH]c2ccc(F)cc12
InChIKey: PNVBKHYIFLYIKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labeled with [3H]8-OH-DPAT radioligand
Measurement: Ki = 91.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 346.38, ALogP 3.67, HBA 3, HBD 2, PSA 46.28, QED 0.61
Compound (SMILES): COc1cccc2c1C(c1ccccc1)=NCC(CCNC(=O)c1cccs1)N2C
InChIKey: VJLJZUZTFVRPGO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 from human cloned receptor
Measurement: Ki = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 419.55, ALogP 4.23, HBA 5, HBD 1, PSA 53.93, QED 0.65
Compound (SMILES): Oc1nc(NC2Cc3ccccc3C2)nc(N2CCCCC2)n1
InChIKey: HGOSLODFACLDBI-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Bacillus subtilis
UniProt: P13956
Assay: Inhibitory activity against ErmC methylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 311.39, ALogP 2.15, HBA 6, HBD 2, PSA 74.17, QED 0.9
Compound (SMILES): c1ccc2c(c1)CC(Nc1ncnc(N3CCCCC3)n1)C2
InChIKey: ZAEGVSHACLZFMO-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Bacillus subtilis
UniProt: P13956
Assay: Inhibitory activity against ErmC methylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 295.39, ALogP 2.44, HBA 5, HBD 1, PSA 53.94, QED 0.94
Compound (SMILES): CCCCCCCCCCCCCCCNOC(=O)CC1CC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1.[I-]
InChIKey: ZIKZEJHIFNMOTC-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 590.83, ALogP 6.41, HBA 7, HBD 1, PSA 98.05, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCC1COC(COCCCCCC[n+]2ccsc2)C1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: RLSHUSRNNNEXCH-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 466.8, ALogP 8.11, HBA 3, HBD 0, PSA 22.34, QED 0.13
Compound (SMILES): CN(c1nc(N)nc(N2CCCCC2)n1)C1CCCCC1
InChIKey: YVIJZLRMKACEJT-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Bacillus subtilis
UniProt: P13956
Assay: Inhibitory activity against ErmC methylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 290.42, ALogP 2.21, HBA 6, HBD 1, PSA 71.17, QED 0.92
Compound (SMILES): CCCc1c(-c2ccc(O)cc2)nn(-c2ccc(O)cc2)c1-c1ccc(O)cc1
InChIKey: IOTXSIGGFRQYKW-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.45, ALogP 5.28, HBA 5, HBD 3, PSA 78.51, QED 0.44
Compound (SMILES): Nc1cccc(-c2nc(N)nc(NC3Cc4ccccc4C3)n2)c1
InChIKey: DQYZOVKMAQJKBZ-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Bacillus subtilis
UniProt: P13956
Assay: Inhibitory activity against ErmC methylase
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 318.38, ALogP 2.28, HBA 6, HBD 3, PSA 102.74, QED 0.64
Compound (SMILES): Nc1ccc(-c2nc(N)nc(NC3Cc4ccccc4C3)n2)cc1
InChIKey: JNIZWDFFDOHTHN-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Bacillus subtilis
UniProt: P13956
Assay: Inhibitory activity against ErmC methylase
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.38, ALogP 2.28, HBA 6, HBD 3, PSA 102.74, QED 0.64
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(/C=C/C(=O)OC)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(/C=C/C(=O)OC)cc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIKey: BIPBOTWHSNMRCV-ZKKZGDMFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Equilibrium constant for the interaction between inhibitor and HIV-1 Protease
Measurement: Kd = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 782.89, ALogP 1.03, HBA 12, HBD 6, PSA 227.92, QED 0.08
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(-c2nccs2)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(-c2nccs2)cc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIKey: XISQZIYLHTUXPS-VQKSECAYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV-1 Protease
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 780.97, ALogP 2.9, HBA 12, HBD 6, PSA 201.1, QED 0.08
Compound (SMILES): Nc1nc(NC2Cc3ccccc3C2)nc(N2CCCC(CO)C2)n1
InChIKey: HQJROSRFUOEOOT-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Bacillus subtilis
UniProt: P13956
Assay: Inhibitory activity against ErmC methylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 340.43, ALogP 1.24, HBA 7, HBD 3, PSA 100.19, QED 0.77
Compound (SMILES): CN1c2ccc(Cl)cc2C(c2ccccc2)=NCC1CCNC(=O)c1cc2ccccc2[nH]1
InChIKey: BPJBSDPXZNRLRE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding constant towards human Opioid receptor kappa 1 was reported
Measurement: Ki = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 456.98, ALogP 5.3, HBA 3, HBD 2, PSA 60.49, QED 0.43
Compound (SMILES): CCc1ccc(C2CC3CCC(N3)C2C(=O)OC)cc1I
InChIKey: BSMPOYNWUIFFDN-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibitory activity against radioligand [3H]-nisoxatine binding to norepinephrine transporter (NET) in rat cortical tissue
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 399.27, ALogP 3.25, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1Cc1ccccc1)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: HFZJSMYGSQWGDL-FKLPMGAJSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of bovine trypsin.
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 478.62, ALogP 2.89, HBA 6, HBD 4, PSA 124.2, QED 0.15
Compound (SMILES): CCCCCCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIKey: DVRRSIYJUVCUTB-NHCUHLMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Ability to bind with Cannabinoid receptor 2 using [H]CP-55940 as radioligand from cloned human receptor preparation
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 386.58, ALogP 6.27, HBA 3, HBD 2, PSA 49.69, QED 0.39
Compound (SMILES): COC(=O)CCC1C2CC[C@H](C[C@@H]1c1ccccc1)N2C
InChIKey: AEJZQZKFMMDIMX-KZYLPZIUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for its ability to inhibit high affinity uptake of [3H]dopamine into rat caudate-putamen tissue
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 287.4, ALogP 3.21, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Nc1nc(NC2Cc3ccccc3C2)cc(-c2ccc(NCCCc3ccccc3O)cc2)n1
InChIKey: LNMHKSMXFWBGGQ-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Bacillus subtilis
UniProt: P13956
Assay: Inhibitory activity against ErmC methylase
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.57, ALogP 5.06, HBA 6, HBD 4, PSA 96.09, QED 0.28
Compound (SMILES): Nc1ccc(-c2cc(NC3Cc4ccccc4C3)nc(N)n2)cc1
InChIKey: PFXGNCHRDYIPQD-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Bacillus subtilis
UniProt: P13956
Assay: Inhibitory activity against ErmC methylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 317.4, ALogP 2.89, HBA 5, HBD 3, PSA 89.85, QED 0.65