lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CCN(C)C)C2=O)c1
InChIKey: HJQWPSHCCQIVGY-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 471.56, ALogP 3.59, HBA 5, HBD 2, PSA 86.27, QED 0.55
Compound (SMILES): CCCN(c1ccccn1)C1CCN(C[C@H]2CN(C(=O)C3CCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: OAXSOMBRDKAEHG-AHKZPQOWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition over 48 hr of BAL strain HIV infrction of HeLa Magi cells expressing CCR5
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 460.67, ALogP 4.8, HBA 4, HBD 0, PSA 39.68, QED 0.57
Compound (SMILES): O=C(O)CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: WRMBYEARGLMSPC-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]-LTB4 binding to Leukotriene B4 receptor in the human polymorphonuclear leukocytes.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 347.41, ALogP 5.05, HBA 3, HBD 1, PSA 59.42, QED 0.58
Compound (SMILES): CC(CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2F)n1)C(=O)O
InChIKey: XHRNNMAQJJKUCE-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]-LTB4 binding to Leukotriene B4 receptor in the human polymorphonuclear leukocytes.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 393.46, ALogP 5.82, HBA 3, HBD 1, PSA 59.42, QED 0.47
Compound (SMILES): O=C(O)CCCCCOc1cc(-c2ccccc2)cc(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: HIWNLVBKMGKUMA-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of LTB4-induced elastase release in human polymorphonuclear leukocytes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.44, ALogP 6.46, HBA 3, HBD 1, PSA 59.42, QED 0.4
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: BDGDGFUNKMWECN-MQZWXTIWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Inhibitory effect against porcine Endothelin A receptor
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 646.77, ALogP 0.24, HBA 7, HBD 6, PSA 206.87, QED 0.23
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=C)[C@@H]3C[C@H]12
InChIKey: CVUANYCQTOGILD-QVHKTLOISA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 19230 nM (pChEMBL 4.71999979019165)
Descriptors: MW 232.32, ALogP 3.24, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): COc1cccc2c1CC1(CCCCN1CCCCNS(=O)(=O)c1ccc(C)cc1)CO2
InChIKey: MQARXTPEJIJVAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity to 5-HT1B receptors using rat cortex+striatum + globus pallidus,[3H]-5-OH-tryptamine, and serotonin for NSB
Measurement: IC50 = 51100 nM (pChEMBL 4.289999961853027)
Descriptors: MW 458.62, ALogP 3.92, HBA 5, HBD 1, PSA 67.87, QED 0.61
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CNCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: BZSVSBCWCXTKOM-SFTDATJTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 434.5, ALogP 2.79, HBA 6, HBD 4, PSA 112.58, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C4CCC4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: STALJGVVURZIBK-DQEYMECFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 488.59, ALogP 4.06, HBA 6, HBD 3, PSA 103.79, QED 0.34
Compound (SMILES): CN1CCc2cc(Br)c(O)cc2[C@H]1c1ccccc1
InChIKey: FVMSCSAZMNXMPH-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards dopamine (D1) receptor using [3H]spiperone was determined in rat striatal membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 318.21, ALogP 3.73, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@H]12
InChIKey: PXOYOCNNSUAQNS-AGNJHWRGSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 23640 nM (pChEMBL 4.630000114440918)
Descriptors: MW 232.32, ALogP 3.24, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): COc1cccc2c1CC1(CCCCN1CCCCN1C(=O)CC3(CCCC3)CC1=O)CO2
InChIKey: OEQUHNCHYOZDKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity to 5-HT1B receptors using rat cortex+striatum + globus pallidus,[3H]-5-OH-tryptamine, and serotonin for NSB
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 454.61, ALogP 4.34, HBA 5, HBD 0, PSA 59.08, QED 0.47
Compound (SMILES): COc1ccc2c(c1)CCc1cc(OC)ccc1/[N+]([O-])=[N+]\2[O-]
InChIKey: PSEWIQFVVLQNNL-ZCXUNETKSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibitory activity against Bcl-2 using bromide assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.31, ALogP 3.24, HBA 4, HBD 0, PSA 70.6, QED 0.63
Compound (SMILES): O=C(O)CCCCCOc1cc(-c2ccccc2F)cc(-c2ccccc2)n1
InChIKey: HMLOZAZIPCRIAJ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]-LTB4 binding to Leukotriene B4 receptor in the human polymorphonuclear leukocytes.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 379.43, ALogP 5.58, HBA 3, HBD 1, PSA 59.42, QED 0.49
Compound (SMILES): O=C(O)CCCCCOc1cc(-c2ccccc2)cc(-c2ccc(F)cc2)n1
InChIKey: BGDZTYGXZZTYSF-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]-LTB4 binding to Leukotriene B4 receptor in the human polymorphonuclear leukocytes.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 379.43, ALogP 5.58, HBA 3, HBD 1, PSA 59.42, QED 0.49
Compound (SMILES): O=C(O)CCCCCOc1cc(-c2ccccc2Cl)cc(-c2ccccc2)n1
InChIKey: HHLWAWRHPDQPLH-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of LTB4-induced elastase release in human polymorphonuclear leukocytes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.89, ALogP 6.09, HBA 3, HBD 1, PSA 59.42, QED 0.44
Compound (SMILES): O=C(O)CCCCCOc1cc(-c2ccc(NC(=O)C(F)(F)F)cc2)cc(-c2ccccc2)n1
InChIKey: DATRLPAIFYGEBS-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of LTB4-induced elastase release in human polymorphonuclear leukocytes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.46, ALogP 5.94, HBA 4, HBD 2, PSA 88.52, QED 0.36
Compound (SMILES): CN(C)c1ccc(-c2cc(OCCCCCC(=O)O)nc(-c3ccccc3)c2)cc1
InChIKey: VKRCVSSFTWNCBX-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]-LTB4 binding to Leukotriene B4 receptor in the human polymorphonuclear leukocytes.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 404.51, ALogP 5.51, HBA 4, HBD 1, PSA 62.66, QED 0.45
Compound (SMILES): CC(C)Nc1ccc(-c2cc(OCCCCCC(=O)O)nc(-c3ccccc3)c2)cc1
InChIKey: MFBASASUQBXISA-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]-LTB4 binding to Leukotriene B4 receptor in the human polymorphonuclear leukocytes.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 418.54, ALogP 6.26, HBA 4, HBD 2, PSA 71.45, QED 0.36
Compound (SMILES): CNc1ccc(-c2cc(OCCCCCC(=O)O)nc(-c3ccccc3)c2)cc1
InChIKey: PGYDTYLUNVVWMR-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]-LTB4 binding to Leukotriene B4 receptor in the human polymorphonuclear leukocytes.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 390.48, ALogP 5.48, HBA 4, HBD 2, PSA 71.45, QED 0.45
Compound (SMILES): CN(C)c1ccc(CNC(=O)Cc2c(F)ccc(NS(=O)(=O)Cc3ccccc3)c2F)cc1
InChIKey: VEKDJUKJLMGDLS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.55, ALogP 3.83, HBA 4, HBD 2, PSA 78.51, QED 0.5
Compound (SMILES): CCCCCCCOc1cccc(Cc2c(N)nc(N)nc2CC)c1
InChIKey: PXQRPGCLAGOHNS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from Trypanosoma cruzi.
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 342.49, ALogP 4.14, HBA 5, HBD 2, PSA 87.05, QED 0.63
Compound (SMILES): CCCCCCCOc1cccc(Cc2c(C)nc(N)nc2N)c1
InChIKey: UOCBHAOIGSQTKH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from Trypanosoma cruzi.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 328.46, ALogP 3.89, HBA 5, HBD 2, PSA 87.05, QED 0.68
Compound (SMILES): C/N=N/Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: MJYHECTVHQNNJE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of epidermal growth factor receptor tyrosine kinase (EGFR TK)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 357.22, ALogP 4.54, HBA 5, HBD 2, PSA 74.56, QED 0.53
Compound (SMILES): C/C=C/CNC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)NC/C=C/C)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: GWAFCACQJJTEDY-BARLSNCJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 700.88, ALogP 5.68, HBA 5, HBD 4, PSA 122.21, QED 0.13
Compound (SMILES): N=C(N)c1cccc(CNC(=O)Cc2c(F)ccc(NS(=O)(=O)Cc3ccccc3)c2F)c1
InChIKey: ODSRJIWRVVHLPN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.52, ALogP 3.05, HBA 4, HBD 4, PSA 125.14, QED 0.28
Compound (SMILES): CCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C
InChIKey: PVEVXUMVNWSNIG-PDPGNHKXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to BCL2
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 520.58, ALogP 2.7, HBA 9, HBD 3, PSA 157.33, QED 0.18
Compound (SMILES): CC(CCCCOc1cc(-c2cccc(Cl)c2)cc(-c2ccccc2)n1)C(=O)O
InChIKey: GASIPYCKTLVFKT-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]-LTB4 binding to Leukotriene B4 receptor in the human polymorphonuclear leukocytes.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 409.91, ALogP 6.34, HBA 3, HBD 1, PSA 59.42, QED 0.42
Compound (SMILES): CCOc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: KTYSFHHOATVLLG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from Trypanosoma cruzi.
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 244.3, ALogP 1.63, HBA 5, HBD 2, PSA 87.05, QED 0.85
Compound (SMILES): O=C1c2cc([N+](=O)[O-])ccc2-c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)C(=O)c1cc([N+](=O)[O-])ccc1-5
InChIKey: KDVDMQVITMTCAH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 546.49, ALogP 7.98, HBA 6, HBD 0, PSA 120.42, QED 0.09
Compound (SMILES): N=C(N)c1ccc(CNC(=O)c2cc(NS(=O)(=O)Cc3ccccc3)ccc2Sc2ccccc2)cc1
InChIKey: WFLQZFCVIXHCON-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.68, ALogP 4.99, HBA 5, HBD 4, PSA 125.14, QED 0.17
Compound (SMILES): COc1c(NCCc2ccccc2)ccc(-c2ccccc2)c1CC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: GXOLLDCZLSCRTK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.62, ALogP 5.16, HBA 4, HBD 4, PSA 100.23, QED 0.17
Compound (SMILES): O=CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: CQSPEDPZNBMSKV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro inhibition of dopamine uptake in rat tissue, was determined using [3H]DAU as radioligand
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 357.4, ALogP 4.22, HBA 2, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SKAQLGXFLUJOFD-RKIKMYMVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE to opioid receptor delta of rat fore brain membranes was determined
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1574.99
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GAJSGRRZVUBIIK-KOJVLITGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO to opioid receptor mu of rat fore brain membranes was determined
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 1645.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O
InChIKey: YPKFXHKLRFOOIO-KOJVLITGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO to opioid receptor mu of rat fore brain membranes was determined
Measurement: Ki = 0.061 nM (pChEMBL 10.210000038146973)
Descriptors: MW 1645.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: QEBIZHIPFQMEOU-QCMAZGQWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE to opioid receptor delta of rat fore brain membranes was determined
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1617.02
Compound (SMILES): O=C(O)CCCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: FJLSNSKSKQBOKK-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]-LTB4 binding to Leukotriene B4 receptor in the human polymorphonuclear leukocytes.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 361.44, ALogP 5.44, HBA 3, HBD 1, PSA 59.42, QED 0.52
Compound (SMILES): CCCN(c1cncnc1)C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: XIUXJGLXQIZUKO-TUMTZTIRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition over 48 hr of BAL strain HIV infrction of HeLa Magi cells expressing CCR5
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 523.7, ALogP 4.66, HBA 6, HBD 1, PSA 72.8, QED 0.46
Compound (SMILES): O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(N(CC3CC3)c3ncccn3)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: IJCIMXNTVMTNCZ-RFYMFKDESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition over 48 hr of BAL strain HIV infrction of HeLa Magi cells expressing CCR5
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 535.71, ALogP 4.66, HBA 6, HBD 1, PSA 72.8, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YPMHLPXJDBRWGI-RKIKMYMVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO to opioid receptor mu of rat fore brain membranes was determined
Measurement: Ki = 0.075 nM (pChEMBL 10.119999885559082)
Descriptors: MW 1574.99
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VHVIPVXSSPHTLQ-RKIKMYMVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO to opioid receptor mu of rat fore brain membranes was determined
Measurement: Ki = 0.055 nM (pChEMBL 10.260000228881836)
Descriptors: MW 1574.99
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YJWWDMIBFHCVMQ-QCMAZGQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO to opioid receptor mu of rat fore brain membranes was determined
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 1617.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: XGEAMMXPZMVORY-QCMAZGQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO to opioid receptor mu of rat fore brain membranes was determined
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 1617.02
Compound (SMILES): CC(=O)N1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: KXVANVFVPHMDSA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro inhibition of dopamine uptake in rat tissue, was determined using [3H]DAU as radioligand
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 371.43, ALogP 4.61, HBA 2, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](c2cccs2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: KXUDUVUGZWJNHV-PFGYYQCGSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Inhibitory effect against porcine ET-A receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 650.76, ALogP 1.61, HBA 7, HBD 6, PSA 189.8, QED 0.22
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cc2c(-c3cccc(N)c3)ccc(NCc3ccccc3)c2F)cc1
InChIKey: COQVFDLYAJKUNP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 481.58, ALogP 4.83, HBA 4, HBD 5, PSA 117.02, QED 0.13
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1cc(F)ccc1F)Oc1ccccc1-3
InChIKey: ZVALABNDJZPNNC-QRVIBDJDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 401.46, ALogP 7.13, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): COc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: XZQLSABETMKIGG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MCF-7 MX cells using Hoechst 33342 staining
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 0, PSA 39.44, QED 0.7
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)c1nc(CN[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)no1
InChIKey: CLOYIHNFHCKMMP-VWGYHWLBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Affinity for rat Tachykinin receptor 1 determined in displacement screening by using radioligand 3,4-[3H]-(L-Pro e2) SP.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 799.89, ALogP -0.39, HBA 13, HBD 9, PSA 288.36, QED 0.06
Compound (SMILES): C[C@@H]1C[C@H](C)N1C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1
InChIKey: DUKNIHFTDAXJON-MUIJYRPGSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI as radioligand
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 335.45, ALogP 3.05, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): Oc1cc2c(cc1O)C1c3ccccc3CCN1CC2
InChIKey: ORHIGFQDQVYZPJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards dopamine (D1) receptor using [3H]spiperone was determined in rat striatal membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 267.33, ALogP 2.6, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): CCCCCCCCN(CCCCCCCC)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(C)C
InChIKey: NUFOBLSTYVVCSD-GFLPGQDNSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity against abl SH2 domain of Platelet-derived growth factor receptor beta in Sf9 insect cells
Measurement: IC50 = 95900 nM (pChEMBL 4.019999980926514)
Descriptors: MW 696.87, ALogP 5.4, HBA 6, HBD 5, PSA 174.37, QED 0.07
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(C)C
InChIKey: WKENBZRMFRFVRD-UIUQJESISA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity against abl SH2 domain of Platelet-derived growth factor receptor beta in Sf9 insect cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 640.76, ALogP 3.84, HBA 6, HBD 5, PSA 174.37, QED 0.1
Compound (SMILES): C=CCN(c1ccccn1)C1CCN(C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: RHFUWIXPHXRNRE-LMSSTIIKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition over 48 hr of BAL strain HIV infrction of HeLa Magi cells expressing CCR5
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 486.7, ALogP 5.36, HBA 4, HBD 0, PSA 39.68, QED 0.47
Compound (SMILES): CC1CN(CCCn2c3ccccc3c3ccccc32)CC(C)N1CCCCCCN=C=S
InChIKey: MUVARIKITYVRFW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was evaluated using [3H]pentazocine binding to sigma-1 receptor from guinea pig brain
Measurement: IC50 = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 462.71, ALogP 6.24, HBA 5, HBD 0, PSA 23.77, QED 0.19
Compound (SMILES): CC1CN(CCCn2c3ccccc3c3ccccc32)CC(C)N1CCN=C=S
InChIKey: AGJBKBQANMMVEF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was evaluated using [3H]pentazocine binding to sigma-1 receptor from guinea pig brain
Measurement: IC50 = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 406.6, ALogP 4.68, HBA 5, HBD 0, PSA 23.77, QED 0.42
Compound (SMILES): CC1CN(CCCn2c3ccccc3c3ccccc32)CC(C)N1CCCN=C=S
InChIKey: RXCZIMJGLPSJGI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was evaluated using [3H]pentazocine binding to sigma-1 receptor from guinea pig brain
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 420.63, ALogP 5.07, HBA 5, HBD 0, PSA 23.77, QED 0.29
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(O)cc12
InChIKey: GPZYYYGYCRFPBU-UHFFFAOYSA-N
Target: Calmodulin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DP23
Assay: Inhibition of human recombinant calmodulin assessed as inhibition of calmodulin-sensitive cAMP phosphodiesterase activation after 15 mins by spectrophotometric analysis
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): CC(=O)C1=CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIKey: VRRHHTISESGZFN-TYKSMWHLSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular 17-alpha-hydroxylase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 312.45, ALogP 4.64, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): C[C@@H](O)C1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: RWBRUCCWZPSBFC-CQYXPZJXSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular 17-alpha-hydroxylase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 316.49, ALogP 4.52, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): C=CCN(c1cccnc1)C1CCN(C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: YTDFWQAHEGHFQA-BHBYDHKZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition over 48 hr of BAL strain HIV infrction of HeLa Magi cells expressing CCR5
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 486.7, ALogP 5.36, HBA 4, HBD 0, PSA 39.68, QED 0.47
Compound (SMILES): CC(O)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
InChIKey: QAAQQTDJEXMIMF-ODDGTZINSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular 17-alpha-hydroxylase
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 318.5, ALogP 4.31, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)/C(=N/N)CCC12
InChIKey: WTKFUDDFHUANII-APQDWZQQSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular 17-alpha-hydroxylase
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 302.46, ALogP 3.62, HBA 3, HBD 2, PSA 58.61, QED 0.41
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)/C(=N/O)CCC12
InChIKey: WNJVMVZIGIACNN-KXTMIPDSSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular 17-alpha-hydroxylase
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 303.45, ALogP 4.14, HBA 3, HBD 2, PSA 52.82, QED 0.4
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1cccc(Br)c1)Oc1ccccc1-3
InChIKey: SIBOLJWNOCJSKE-UCQKPKSFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor
Measurement: Ki = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 444.37, ALogP 7.61, HBA 2, HBD 1, PSA 21.26, QED 0.42
Compound (SMILES): Fc1ccc(C(OCCC2CCN(Cc3cc4ccccc4s3)CC2)c2ccc(F)cc2)cc1
InChIKey: IBKOZXQELVZJBY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter (SERT) using [125I]RTI-55
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 477.62, ALogP 7.59, HBA 3, HBD 0, PSA 12.47, QED 0.26
Compound (SMILES): CN1Cc2ccccc2C2c3cc(O)c(Br)cc3CCC21
InChIKey: LGYJRJSIABNMNK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards dopamine (D1) receptor using [3H]spiperone was determined in rat striatal membranes
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 344.25, ALogP 4.05, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): COc1cc(C(F)(F)F)c(OC)cc1CCN
InChIKey: LYXGNMLWYONZID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Partial agonist activity at human 5-HT2CR expressed in HEK293 cells incubated upto 90 sec by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 249.23, ALogP 2.22, HBA 3, HBD 1, PSA 44.48, QED 0.89
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1cccc(Cl)c1)Oc1ccccc1-3
InChIKey: SKBNHDTXAHIITG-UCQKPKSFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 399.92, ALogP 7.5, HBA 2, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1Cl)Oc1ccccc1-3
InChIKey: VJIKLBRTISKGCV-UCQKPKSFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 399.92, ALogP 7.5, HBA 2, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)Cc1noc([C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCN=C(N)N)n1
InChIKey: LUEXLYIXJBAQAC-CUZNLEPHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Affinity for rat Tachykinin receptor 1 determined in displacement screening by using radioligand 3,4-[3H]-(L-Pro e2) SP.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1329.64
Compound (SMILES): C/C(=N/O)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
InChIKey: QRBQTBMHAOMKGV-CJEXMKHDSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular 17-alpha-hydroxylase
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 331.5, ALogP 4.78, HBA 3, HBD 2, PSA 52.82, QED 0.31
Compound (SMILES): CN(C)CCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIKey: PULMVELKNAGMQU-RUZDIDTESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Stimulation of adenylate cyclase in HEK293 cells expressing the human MC4R receptor was determined by measuring cAMP accumulation using the RPA559 SPA assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 529.13, ALogP 3.8, HBA 6, HBD 1, PSA 83.36, QED 0.51
Compound (SMILES): C#CC1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
InChIKey: PEDOANPCVNSBNY-VDTAABSNSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular 17-alpha-hydroxylase
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 298.47, ALogP 4.56, HBA 1, HBD 1, PSA 20.23, QED 0.51
Compound (SMILES): C/C(=N\N(C)C)C1=CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
InChIKey: NFCLKPWCVFMOEG-BMPQJACHSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular 17-alpha-hydroxylase
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 356.55, ALogP 4.78, HBA 3, HBD 1, PSA 35.83, QED 0.44
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1ccc(CN2CCC(COC3CC3)CC2)cc1
InChIKey: WJUHYULOIATTJX-BTJKTKAUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.37, ALogP 3.08, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): O.O=C(O)/C=C\C(=O)O.c1ccc(CN2CCC(COc3cccnc3)CC2)cc1
InChIKey: RLWAQEILPNVJDH-FJOGWHKWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.39, ALogP 3.37, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[K+]
InChIKey: IYNDLOXRXUOGIU-LQDWTQKMSA-M
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 334.4, ALogP 0.86, HBA 4, HBD 2, PSA 86.71, QED 0.8
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cc2c(F)ccc(NCCc3ccccc3)c2F)cc1
InChIKey: MUVZWQIUHJRCSL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.48, ALogP 3.76, HBA 3, HBD 4, PSA 91, QED 0.31
Compound (SMILES): CC(C)CC(C/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C
InChIKey: XKEOGEXDEKIDNA-GIJQJNRQSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]-PDBu binding to C1b domain of protein kinase C delta without phosphatidylserine
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 382.54, ALogP 4.28, HBA 5, HBD 1, PSA 72.83, QED 0.48
Compound (SMILES): N=C(N)NCCCCCNC(=O)Cc1c(F)ccc(NS(=O)(=O)Cc2ccccc2)c1F
InChIKey: LAMLVANAQCOTGS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.54, ALogP 2.22, HBA 4, HBD 5, PSA 137.17, QED 0.19
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccc(F)cc1)Oc1ccccc1-3
InChIKey: WVGLLTNOKBBPSI-UCQKPKSFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 383.47, ALogP 6.99, HBA 2, HBD 1, PSA 21.26, QED 0.49
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1F)Oc1ccccc1-3
InChIKey: QYVBBZZDPZDFFU-UCQKPKSFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 383.47, ALogP 6.99, HBA 2, HBD 1, PSA 21.26, QED 0.49
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(C)C
InChIKey: WKENBZRMFRFVRD-RNCAPKPVSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity against abl SH2 domain of Platelet-derived growth factor receptor beta in Sf9 insect cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 640.76, ALogP 3.84, HBA 6, HBD 5, PSA 174.37, QED 0.1
Compound (SMILES): Fc1ccc(C(OCCC2CCN(Cc3cc4ccccc4[nH]3)CC2)c2ccc(F)cc2)cc1
InChIKey: YXXIVPQOYVBQQR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter (SERT) using [125I]RTI-55
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 460.57, ALogP 6.85, HBA 2, HBD 1, PSA 28.26, QED 0.31
Compound (SMILES): O=C(Cc1c(F)ccc(NS(=O)(=O)Cc2ccccc2)c1F)NCCCn1ccnc1
InChIKey: NBDPWGFQTIQGHE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.5, ALogP 2.85, HBA 5, HBD 2, PSA 93.09, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N[C@H](C)C(=O)NCCC1CCCCC1)C(C)C
InChIKey: ROPOWZAPSWBVGM-DKLXNKCPSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity against abl SH2 domain of Platelet-derived growth factor receptor beta in Sf9 insect cells
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 582.63, ALogP 1.94, HBA 6, HBD 6, PSA 183.16, QED 0.18
Compound (SMILES): O=C(Cc1c(F)ccc(NS(=O)(=O)Cc2ccccc2)c1F)NCC1CCNCC1
InChIKey: CFISPWWFAULNRE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.51, ALogP 2.57, HBA 4, HBD 3, PSA 87.3, QED 0.59
Compound (SMILES): c1ccc(-c2cc(OCCCCCn3cnnn3)nc(-c3ccccc3)c2)cc1
InChIKey: YNDASJVJMVZJLN-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]-LTB4 binding to Leukotriene B4 receptor in the human polymorphonuclear leukocytes.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 385.47, ALogP 4.65, HBA 6, HBD 0, PSA 65.72, QED 0.39
Compound (SMILES): COc1cc2nc(N3CCN(Cc4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: JABYAVHSPNMUGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against 5-hydroxytryptamine 1A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.46, ALogP 2.55, HBA 7, HBD 1, PSA 76.74, QED 0.73
Compound (SMILES): NC(=O)CCCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: TWPWFLNKGCYTGP-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]-LTB4 binding to Leukotriene B4 receptor in the human polymorphonuclear leukocytes.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 360.46, ALogP 4.84, HBA 3, HBD 1, PSA 65.21, QED 0.56
Compound (SMILES): CC(CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)n1cnnn1
InChIKey: JRXRITAARGSNRN-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]-LTB4 binding to Leukotriene B4 receptor in the human polymorphonuclear leukocytes.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 399.5, ALogP 5.21, HBA 6, HBD 0, PSA 65.72, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCCc1ccccc1)C(C)C
InChIKey: FDTYPVJUZDXPBM-NWVWQQAFSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity against abl SH2 domain of Platelet-derived growth factor receptor beta in Sf9 insect cells
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 576.59, ALogP 1.21, HBA 6, HBD 6, PSA 183.16, QED 0.18
Compound (SMILES): COc1cc2nc(N3CC[N+]([O-])(Cc4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: MTBVCRHRERRCTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against 5-hydroxytryptamine 1A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.46, ALogP 2.56, HBA 7, HBD 1, PSA 96.56, QED 0.52
Compound (SMILES): COc1cc2nc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: YQLQTQMHZRZKKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against 5-hydroxytryptamine 1A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.56, ALogP 4.14, HBA 7, HBD 1, PSA 76.74, QED 0.47
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccccc4)c(=O)n(C)c3n2)cc1
InChIKey: XGUIEYMNFRMLPV-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate incubated for 30 mins in presence of [gamma33P]ATP by radiometric hotspot kinase assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 443.55, ALogP 4.46, HBA 7, HBD 1, PSA 72.28, QED 0.41
Compound (SMILES): Fc1ccc(C(OCCC2CCN(Cc3cc4ccccc4o3)CC2)c2ccc(F)cc2)cc1
InChIKey: GTWLNJLBBONLRD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter (SERT) using [125I]RTI-55
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 461.55, ALogP 7.12, HBA 3, HBD 0, PSA 25.61, QED 0.28
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIKey: MAGRLZJKAKKHGG-HSZRJFAPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Stimulation of adenylate cyclase in HEK293 cells expressing the human MC4R receptor was determined by measuring cAMP accumulation using the RPA559 SPA assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 501.08, ALogP 3.2, HBA 6, HBD 2, PSA 106.14, QED 0.55
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)CC(c4ccccc4)c4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: OQDVCLJHYBLHNT-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: The binding affinity towards Alpha-1B adrenergic receptor in the COS cell line.
Measurement: Ki = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 497.6, ALogP 4.1, HBA 7, HBD 1, PSA 93.81, QED 0.41
Compound (SMILES): CCC[C@@H]([C@@H](CC1CCC(C)CC1)C(=O)N[C@@H](CCC/N=C(/N)N[N+](=O)[O-])C(=O)Nc1nccs1)N(O)C=O
InChIKey: LAQQWJARJKOYJJ-PBDJWPIDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 568.7, ALogP 2.29, HBA 9, HBD 5, PSA 205.18, QED 0.04
Compound (SMILES): CCC[C@@H]([C@@H](CC1CCCCC1)C(=O)N[C@@H](CCC/N=C(/N)N[N+](=O)[O-])C(=O)Nc1nccs1)N(O)C=O
InChIKey: FWJFNXPZKLJJSG-QYZOEREBSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 554.67, ALogP 2.05, HBA 9, HBD 5, PSA 205.18, QED 0.04
Compound (SMILES): CCCN(CCC)C(=O)/C=C1\c2nc3ccccc3cc2C(=O)N1c1ccc(Cl)cc1
InChIKey: NXVPVFGSKVBDIO-CJLVFECKSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from rat cerebral cortex peripheral benzodiazepine receptor (type 1)
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 433.94, ALogP 5.54, HBA 3, HBD 0, PSA 53.51, QED 0.48
Compound (SMILES): O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)c1cccs1
InChIKey: VUMYYEKTFQKNCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.87, ALogP 3.8, HBA 4, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc2ccccc2c1
InChIKey: OCTLSCSKMRIVRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 378.9, ALogP 4.89, HBA 3, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)c2ccc3ccccc3c2)CC1
InChIKey: RKUHAGWRZCTYQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 374.48, ALogP 4.24, HBA 4, HBD 0, PSA 32.78, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)c2ccc([N+](=O)[O-])s2)CC1
InChIKey: CARCDRPCYDODFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 375.45, ALogP 3.06, HBA 7, HBD 0, PSA 75.92, QED 0.42
Compound (SMILES): Clc1ccc(N2CCN(CCC(Oc3ccc4c(c3)OCO4)c3ccccc3)CC2)cc1
InChIKey: PZUUCLCSQURJFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 450.97, ALogP 5.4, HBA 5, HBD 0, PSA 34.17, QED 0.48
Compound (SMILES): FC(F)(F)c1ccc(OC(CCN2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2)cc1
InChIKey: SMCJVPYCSOVUNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5HT1A
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 474.95, ALogP 6.69, HBA 3, HBD 0, PSA 15.71, QED 0.38
Compound (SMILES): CC(C)(C)CNC(=O)OCCCc1c[nH]cn1.O.O=C(O)C(=O)O
InChIKey: WNONKFHXPIUYQR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity against histamine H3 receptor on synaptosomes of rat cerebral cortex
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 239.32, ALogP 2.11, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): CO/N=C(\C#N)[C@H]1CN2CCC1CC2
InChIKey: IQWCBYSUUOFOMF-QTLFRQQHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro affinity is evaluated, using quinuclidynyl benzylate (QNB) as radioligand in human cloned Muscarinic acetylcholine receptor M3
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 193.25, ALogP 0.85, HBA 4, HBD 0, PSA 48.62, QED 0.48
Compound (SMILES): O=C1c2c(Cl)ccc(Cl)c2C(=O)N1CCNC(=S)Nc1ccc(Cl)cn1
InChIKey: VCFANMMZFZDTIY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 429.72, ALogP 3.62, HBA 4, HBD 2, PSA 74.33, QED 0.57
Compound (SMILES): Cc1cc(C(=O)CCN2CCN(c3cccc4ccccc34)CC2)c(C)s1
InChIKey: DLIRLZHKNRWFNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5HT1A
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 378.54, ALogP 4.91, HBA 4, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)c2cc(C)sc2C)CC1
InChIKey: DBLLCGSZPIUYPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5HT1A
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 358.51, ALogP 3.77, HBA 5, HBD 0, PSA 32.78, QED 0.74