lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(CCNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)C(c4ccccc4)c4ccccc4)CC(=O)N32)c[nH]1
InChIKey: UWMMBRZBKZEVFH-VXKWHMMOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of amidolytic activity of thrombin
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 522.63, ALogP 1.45, HBA 6, HBD 3, PSA 141.49, QED 0.41
Compound (SMILES): CCNCCn1c(N2CCN(C)CC2)nc2ccccc21
InChIKey: XZBIRSUBPWOUTN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 287.41, ALogP 1.4, HBA 5, HBD 1, PSA 36.33, QED 0.84
Compound (SMILES): N/C(=N\O)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)CC1
InChIKey: DHTSUHWLPAEEQB-OALUTQOASA-N
Target: Prothrombin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18292
Assay: In vitro ability to inhibit the amidolytic activity of thrombin
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 492.6, ALogP -0.28, HBA 6, HBD 3, PSA 148.64, QED 0.21
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)C(c4ccccc4)c4ccccc4)CC(=O)N32)cc1
InChIKey: KXRPLCMLFFPZOI-DQEYMECFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of amidolytic activity of thrombin
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 545.67, ALogP 2.38, HBA 5, HBD 3, PSA 136.66, QED 0.29
Compound (SMILES): C[C@H](N)C(=O)O
InChIKey: QNAYBMKLOCPYGJ-REOHCLBHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 89.09, ALogP -0.58, HBA 2, HBD 2, PSA 63.32, QED 0.45
Compound (SMILES): CCCCCCC(C(C)O)n1cnc(C(=O)NCCC)c1
InChIKey: YJOXAZJKIQBRBW-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestinal adenosine deaminase
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.43, ALogP 2.92, HBA 4, HBD 2, PSA 67.15, QED 0.65
Compound (SMILES): CCCCCCC(C(C)O)n1cnc(C(=O)NCC)c1
InChIKey: RGBQGAVILOXJTG-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestinal adenosine deaminase
Measurement: Ki = 17900 nM (pChEMBL 4.75)
Descriptors: MW 281.4, ALogP 2.53, HBA 4, HBD 2, PSA 67.15, QED 0.68
Compound (SMILES): CC(Oc1c(Cl)cccc1Cl)C1=NCCN1
InChIKey: KSMAGQUYOIHWFS-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [125I]PIC from Imidazoline-1 receptor in rat PC12 cell membrane incubated for 30 mins by gamma counting method
Measurement: Ki = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 259.14, ALogP 2.76, HBA 3, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
InChIKey: MRBDMNSDAVCSSF-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: The compound was tested for binding affinity against Alpha-2A adrenergic receptor from human clones.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 281.36, ALogP 2.84, HBA 4, HBD 2, PSA 47.86, QED 0.91
Compound (SMILES): CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: MTBIKTXGJMGCBP-XTXCQKKVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 591.82, ALogP 3.3, HBA 7, HBD 3, PSA 125.04, QED 0.4
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1CO[C@@H]2CCS(=O)(=O)[C@@H]2C1
InChIKey: CJXLAJMEJQILSC-QMRIHSPLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 603.83, ALogP 2.46, HBA 7, HBD 3, PSA 125.04, QED 0.42
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1CO[C@H]2CCS(=O)(=O)[C@H]2C1
InChIKey: CJXLAJMEJQILSC-HGYNGHQBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 603.83, ALogP 2.46, HBA 7, HBD 3, PSA 125.04, QED 0.42
Compound (SMILES): CCCC[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: NTNXTIVVNYYALB-KZKRDFPPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 45.8 nM (pChEMBL 7.340000152587891)
Descriptors: MW 619.87, ALogP 4.23, HBA 7, HBD 3, PSA 125.04, QED 0.34
Compound (SMILES): O=C1O[C@H](CO)CN1n1cccc1
InChIKey: SITMGBVDSOSSTH-ZETCQYMHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial Monoamine oxidase A (MAO-A) compared to toloxatone
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 182.18, ALogP -0.06, HBA 4, HBD 1, PSA 54.7, QED 0.7
Compound (SMILES): Oc1ccc2c(c1)OC[C@@H](N1CCC(O)(c3ccc(F)cc3)CC1)C2
InChIKey: MFFBKECDEAWSID-KRWDZBQOSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Ability to displace of racemic 13 % of [3H]CP-101606 binding to N-methyl-D-aspartate glutamate receptor 2B in rat forebrain membranes.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 343.4, ALogP 2.82, HBA 4, HBD 2, PSA 52.93, QED 0.88
Compound (SMILES): N=C(N)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)C(c4ccccc4)c4ccccc4)CC(=O)N32)CC1
InChIKey: PDEMEVQMULWWFA-ZEQRLZLVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of amidolytic activity of thrombin
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 552.7, ALogP 1.5, HBA 5, HBD 3, PSA 139.9, QED 0.35
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)[C@@H]1CC[C@H]2CN(S(=O)(=O)C(c3ccccc3)c3ccccc3)CC(=O)N21
InChIKey: OLSJTJUZQGCHPJ-ZEQRLZLVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of amidolytic activity of thrombin
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 533.65, ALogP 2.38, HBA 6, HBD 2, PSA 125.7, QED 0.48
Compound (SMILES): CN1CCN(CCC(=O)Nc2cc(Br)ccc2Sc2cccc(NC(=O)CCCC(=O)NCc3ccc4ccccc4c3)c2)CC1
InChIKey: NLKHDWGHJGIYPF-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of trypanothione reductase from Trypanosoma cruzi, in the presence 57 uM of trypanothione T(SH)2
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 702.72, ALogP 6.75, HBA 6, HBD 3, PSA 93.78, QED 0.14
Compound (SMILES): CC(Cc1ccccc1)Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChIKey: RIRGCFBBHQEQQH-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 385.42, ALogP 0.48, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): CCCCCCC(C(C)O)n1cnc(C(=O)NC)c1
InChIKey: YJLUSLKEQDYBQT-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestinal adenosine deaminase
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 267.37, ALogP 2.13, HBA 4, HBD 2, PSA 67.15, QED 0.71
Compound (SMILES): CCCCCCC(C(C)O)n1cnc(C(N)=O)c1
InChIKey: JWHINRCANJWPCL-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestinal adenosine deaminase
Measurement: Ki = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 253.35, ALogP 1.87, HBA 4, HBD 2, PSA 81.14, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C1CCOC1
InChIKey: JPWJMZNJZWAWDA-JPRBTODASA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Compound was evaluated for inhibitory activity against HIV-2 protease
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 683.89, ALogP 4.25, HBA 7, HBD 4, PSA 132.89, QED 0.24
Compound (SMILES): CCN(CC)c1nc(C)nc2c1sc(=S)n2-c1ccc(C(C)C)cc1Br
InChIKey: DIWNELUZISLUSY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1 expressed in HEK 293E cells using [125I]TYR-oCRH
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 451.46, ALogP 6.25, HBA 6, HBD 0, PSA 33.95, QED 0.43
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2C1CC(O)C(CO)S1
InChIKey: PHDLAANJDCSOQS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor in rat brain membranes by measuring displacement of specific [3H]PIA as radioligand.
Measurement: Ki = 7990 nM (pChEMBL 5.099999904632568)
Descriptors: MW 301.76, ALogP 0.42, HBA 8, HBD 3, PSA 110.08, QED 0.69
Compound (SMILES): FC(F)(F)Cn1ncnc1-c1ccccc1NCC1=NCCN1
InChIKey: WPXZJENXASTONP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonism of human alpha-1A adrenergic receptor expressed in rat 1 fibroblast cells
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 324.31, ALogP 1.92, HBA 6, HBD 2, PSA 67.13, QED 0.88
Compound (SMILES): Cc1nc(-c2ccccc2NCC2=NCCN2)n(C)n1
InChIKey: QHTWLQHVCYOHJB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonism of human alpha-1A adrenergic receptor expressed in rat 1 fibroblast cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 270.34, ALogP 1.2, HBA 6, HBD 2, PSA 67.13, QED 0.88
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)O)CC(=O)O
InChIKey: UOLUHTRPMPNLOG-XTDASVJISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase from rat basophilic leukemia cells.
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 362.51, ALogP 5.92, HBA 2, HBD 2, PSA 74.6, QED 0.2
Compound (SMILES): CC(C)C1C2CCC(C2)C1N
InChIKey: SHXVJSFOJHMEEQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for human Alpha-2A adrenergic receptor
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 153.27, ALogP 2.02, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(=O)N[C@H](Cc1ccccc1)P(=O)(O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C
InChIKey: TUKYSJHHBDCNFR-TYIKLNIISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity if the compound was determined against HIV protease
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1135.44
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(=O)NCP(=O)(O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C
InChIKey: TUQBWHDOOSUSSD-VNXDFUDDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity if the compound was determined against HIV protease
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 955.19, ALogP 6.14, HBA 9, HBD 5, PSA 221.98, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(=O)N[C@H](Cc1ccccc1)P(N)(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C
InChIKey: NKEXROKZQNTBFE-TYIKLNIISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity if the compound was determined against HIV protease
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1134.46
Compound (SMILES): CCCCCCC(C(C)O)n1cnc(C(=O)OCC)c1
InChIKey: BUIINKWOKBENCT-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestinal adenosine deaminase
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 282.38, ALogP 2.95, HBA 5, HBD 1, PSA 64.35, QED 0.56
Compound (SMILES): C[C@@H]1CS(=O)(=O)C[C@@H]1OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: JGNJWIIHVZPCLO-JPNSLTJHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 577.79, ALogP 2.91, HBA 7, HBD 3, PSA 125.04, QED 0.43
Compound (SMILES): C[C@H]1CS(=O)(=O)C[C@H]1OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: JGNJWIIHVZPCLO-ITASEOMLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 577.79, ALogP 2.91, HBA 7, HBD 3, PSA 125.04, QED 0.43
Compound (SMILES): CCCCc1ccc(Nc2nc(N)c3ccn(C4CC(CO)C(O)C4O)c3n2)cc1
InChIKey: HKUYFUJIZVTTMR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity determined by displacement of specific binding of [125I]N-(4-amino-3-iodophenethyl)-adenosine in membranes of CHO cells stably transfected with the rat adenosine A3 receptor
Measurement: Ki = 70400 nM (pChEMBL 4.150000095367432)
Descriptors: MW 411.51, ALogP 2.37, HBA 8, HBD 5, PSA 129.45, QED 0.4
Compound (SMILES): CCCC[C@H]1[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: NTNXTIVVNYYALB-OWCZDTJQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 619.87, ALogP 4.23, HBA 7, HBD 3, PSA 125.04, QED 0.34
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCS(C)(=O)=O
InChIKey: XWDWUINGEMTUCN-VMAPGKTHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested against S2-binding site of HIV-1 protease
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 551.75, ALogP 2.52, HBA 7, HBD 3, PSA 125.04, QED 0.41
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCS(=O)(=O)C1
InChIKey: MHLNARDQQWONOV-HLXSIYPQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 549.73, ALogP 2.28, HBA 7, HBD 3, PSA 125.04, QED 0.45
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCSC1
InChIKey: SFUSYMKBUIQBHK-FBQZJRKBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 531.76, ALogP 3.99, HBA 6, HBD 3, PSA 90.9, QED 0.47
Compound (SMILES): CCN(CC)c1nc(C)nc2c1sc(=O)n2-c1ccc(C(C)C)cc1Br
InChIKey: XSFIRVNENJWCEX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1 expressed in HEK 293E cells using [125I]TYR-oCRH
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 435.39, ALogP 4.88, HBA 6, HBD 0, PSA 51.02, QED 0.57
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc2c1sc(=S)n2-c1ccc(C(C)C)cc1Br
InChIKey: GVAHQUYUMYBUDG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1 expressed in HEK 293E cells using [125I]TYR-oCRH
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 491.52, ALogP 7.03, HBA 6, HBD 0, PSA 33.95, QED 0.33
Compound (SMILES): Cn1nccc1-c1ccccc1NCC1=NCCN1
InChIKey: QBNMURIWVMBLCJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonism of human alpha-1A adrenergic receptor expressed in rat 1 fibroblast cells
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 255.32, ALogP 1.5, HBA 5, HBD 2, PSA 54.24, QED 0.87
Compound (SMILES): c1cc(CN2CCCNCCNCCCNCC2)cc(CN2CCCNCCNCCCNCC2)n1
InChIKey: MBOGXJRSJWHMRU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) assessed as inhibition constant
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 503.78, ALogP -0.19, HBA 9, HBD 6, PSA 91.55, QED 0.33
Compound (SMILES): CCCCCCC(C(C)O)n1cnc(C(N)=O)c1N
InChIKey: STHVACLWCWRYEV-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestinal adenosine deaminase
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 268.36, ALogP 1.46, HBA 5, HBD 3, PSA 107.16, QED 0.62
Compound (SMILES): CCCCCCC(C(C)O)n1cnc2c(N)cccc21
InChIKey: QVTWKVHAPMJSPW-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition constant (Ki) against calf intestine adenosine deaminase
Measurement: Ki = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 275.4, ALogP 3.51, HBA 4, HBD 2, PSA 64.07, QED 0.6
Compound (SMILES): CCN(CC)c1nc(C)nc2c1sc(=O)n2-c1c(C)cc(C)cc1C
InChIKey: WZYHIJMYUYBCBW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1 expressed in HEK 293E cells using [125I]TYR-oCRH
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 356.5, ALogP 3.92, HBA 6, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): CN(C)CCn1cnc2c(N(C(N)=O)c3c(F)cccc3F)nc(-c3ccccc3F)nc21
InChIKey: GUIIKUJENUSWFL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human MAP p38-alpha kinase in vitro.
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 455.44, ALogP 3.69, HBA 6, HBD 1, PSA 93.17, QED 0.48
Compound (SMILES): CCCc1cc(Cl)c2oc(Cc3ccc(OC)cc3)c(C)c2c1O
InChIKey: PLRQEJPVGOQVSJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Concentration required for 50 % inhibition of leukotriene B4 production in human PMN compared with controls in the absence of compound
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 344.84, ALogP 5.65, HBA 3, HBD 1, PSA 42.6, QED 0.65
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CSXIDZJPJYRGSK-UJKKYYSESA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Homo sapiens
UniProt: P04746
Assay: Tested in vitro for amylase release from rat pancreatic acini
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 1092.24
Compound (SMILES): CN1CCN(c2nc3ccccc3[nH]2)CC1
InChIKey: SWGOGZZKIMYIKE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 216.29, ALogP 1.31, HBA 3, HBD 1, PSA 35.16, QED 0.78
Compound (SMILES): CCCCn1c(N2CCN(C)CC2)nc2ccccc21
InChIKey: KWOWSAHPQNENFF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 272.4, ALogP 2.59, HBA 4, HBD 0, PSA 24.3, QED 0.85
Compound (SMILES): Cc1ccccc1CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChIKey: OOEMZCZWZXHBKW-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 371.4, ALogP 0.36, HBA 9, HBD 4, PSA 125.55, QED 0.51
Compound (SMILES): C1=C(c2ccccn2)CCNC1
InChIKey: IVRPDZRVHKIBBG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prazosin from calf cerebral cortex alpha-1 adrenergic receptor
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 160.22, ALogP 1.46, HBA 2, HBD 1, PSA 24.92, QED 0.67
Compound (SMILES): CNC(=O)C1CC(n2cnc3c(NCc4cccc(I)c4)ncnc32)C(O)C1O
InChIKey: RIXRHKHRKDXAQQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor in rat brain membranes by measuring displacement of specific [3H]PIA as radioligand.
Measurement: Ki = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 508.32, ALogP 1.07, HBA 8, HBD 4, PSA 125.19, QED 0.38
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c1sc(=O)n2-c1c(C)cc(C)cc1C
InChIKey: AWOSLARSDHOWLE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1 expressed in HEK 293E cells using [125I]TYR-oCRH
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.55, ALogP 3.18, HBA 8, HBD 0, PSA 69.48, QED 0.56
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc2c1sc(=S)n2-c1c(C)cc(C)cc1C
InChIKey: GTUDMVRQWMSPCW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1 expressed in HEK 293E cells using [125I]TYR-oCRH
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 412.63, ALogP 6.07, HBA 6, HBD 0, PSA 33.95, QED 0.46
Compound (SMILES): NC(=O)N(c1c(F)cccc1F)c1nc(-c2ccccc2F)nc2c1ncn2Cc1ccccc1
InChIKey: AWOCDZSZTOHVGQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human MAP p38-alpha kinase in vitro.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 474.45, ALogP 5.18, HBA 5, HBD 1, PSA 89.93, QED 0.38
Compound (SMILES): Cn1cnc2c(N(C(N)=O)c3c(F)cccc3F)nc(-c3cccc(Cl)c3)nc21
InChIKey: KHMNJSLYOSAPHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human MAP p38-alpha kinase in vitro.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 414.8, ALogP 4.18, HBA 5, HBD 1, PSA 89.93, QED 0.54
Compound (SMILES): Cn1cnc2c(N(C(N)=O)c3c(F)cccc3F)nc(-c3ccccc3Cl)nc21
InChIKey: VRNLXQYXUFEIBZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human MAP p38-alpha kinase in vitro.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 414.8, ALogP 4.18, HBA 5, HBD 1, PSA 89.93, QED 0.54
Compound (SMILES): Oc1ccc2c(c1)CCc1c[nH]nc1-2
InChIKey: LOTQTXAXHJARHM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to biotinylated N-terminal human HSP90alpha using of streptavidin coated surface by SPR binding assay
Measurement: Kd = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 186.21, ALogP 1.88, HBA 2, HBD 2, PSA 48.91, QED 0.66
Compound (SMILES): Nc1ccc2[nH]ncc2c1
InChIKey: XBTOSRUBOXQWBO-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 133.15, ALogP 1.15, HBA 2, HBD 2, PSA 54.7, QED 0.53
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LPAZXRXRLFFIFH-LMZFJFGWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of 0.2 nM [3H]pCCK-8 from guinea pig brain membranes
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1292.48
Compound (SMILES): CCCCCCn1c(N2CCN(C)CC2)nc2ccccc21
InChIKey: FRYHIHBCQXYWQM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 300.45, ALogP 3.37, HBA 4, HBD 0, PSA 24.3, QED 0.76
Compound (SMILES): COC[C@@H]1CN(c2ccc(OCC[C@H](O)C(F)(F)F)cc2)C(=O)O1
InChIKey: IALVDLPLCLFBCF-STQMWFEESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial Monoamine oxidase A (MAO-A) compared to toloxatone
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 349.31, ALogP 2.35, HBA 5, HBD 1, PSA 68.23, QED 0.82
Compound (SMILES): OCC1OC(n2cnc3c(NCc4ccco4)ncnc32)C(O)C1O
InChIKey: CAGLGYNQQSIUGX-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 347.33, ALogP -0.36, HBA 10, HBD 4, PSA 138.69, QED 0.49
Compound (SMILES): CCCCCCC(C(C)O)n1cnc(CN)c1
InChIKey: YSOLMNPLEMKSDU-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestinal adenosine deaminase
Measurement: Ki = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 239.36, ALogP 2.23, HBA 4, HBD 2, PSA 64.07, QED 0.68
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c1sc(=S)n2-c1c(C)cc(C)cc1C
InChIKey: IFUMZCYAFNEOLI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1 expressed in HEK 293E cells using [125I]TYR-oCRH
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 432.62, ALogP 4.54, HBA 8, HBD 0, PSA 52.41, QED 0.49
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc2c1sc(=O)n2-c1c(C)cc(C)cc1C
InChIKey: JSQBYUFYESPKCY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1 expressed in HEK 293E cells using [125I]TYR-oCRH
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 396.56, ALogP 4.7, HBA 6, HBD 0, PSA 51.02, QED 0.61
Compound (SMILES): Cc1c(C)c2ccc(OCc3nc(C(C)C)no3)cc2oc1=O
InChIKey: ATJSVKLWCNAWSW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory against monoamine oxidase A (MAO-A) in rat brain homogenate.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.34, ALogP 3.5, HBA 6, HBD 0, PSA 78.36, QED 0.69
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(F)cc3)cc2oc1=O
InChIKey: QHRPUOKUBRYYKI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory against monoamine oxidase A (MAO-A) in rat brain homogenate.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 298.31, ALogP 4.13, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): Cn1cnc2c(N(C(N)=O)c3c(F)cccc3F)nc(-c3ccccc3)nc21
InChIKey: PFTYSUXVIPELOX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human MAP p38-alpha kinase in vitro.
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 380.36, ALogP 3.53, HBA 5, HBD 1, PSA 89.93, QED 0.59
Compound (SMILES): Cc1cccc(N2CC(CO)OC2=O)c1
InChIKey: MXUNKHLAEDCYJL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate incubated for 15 mins by absorbance based assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 207.23, ALogP 1.31, HBA 3, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): CN(C)C[C@H]1CN(n2cccc2)C(=O)O1
InChIKey: XYMAPCMELCHKGJ-VIFPVBQESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial Monoamine oxidase A (MAO-A) compared to toloxatone
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 209.25, ALogP 0.51, HBA 4, HBD 0, PSA 37.71, QED 0.73
Compound (SMILES): c1ccc2c(c1)CCCc1c[nH]nc1-2
InChIKey: YQWLSLWGRRGKTR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine receptor D2 was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 184.24, ALogP 2.57, HBA 1, HBD 1, PSA 28.68, QED 0.67
Compound (SMILES): CCCCCCC(C(C)O)n1cnc(C(=O)NC[C@@H](C)O)c1
InChIKey: NWOHPQOUERSWTF-DNOWBOINSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestinal adenosine deaminase
Measurement: Ki = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 311.43, ALogP 1.89, HBA 5, HBD 3, PSA 87.38, QED 0.58
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccccn3)cc2oc1=O
InChIKey: ZWBIEHAPOZJWOH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory against monoamine oxidase A (MAO-A) in rat brain homogenate.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 281.31, ALogP 3.38, HBA 4, HBD 0, PSA 52.33, QED 0.69
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2oc1=O
InChIKey: VQKCLHCOFRYADD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory against monoamine oxidase A (MAO-A) in rat brain homogenate.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.32, ALogP 5.01, HBA 3, HBD 0, PSA 39.44, QED 0.62
Compound (SMILES): CCCCCCC(C(C)O)n1cnc(C(=O)NCc2ccccc2)c1
InChIKey: CFWDVWNYKYWZEX-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestinal adenosine deaminase
Measurement: Ki = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 343.47, ALogP 3.71, HBA 4, HBD 2, PSA 67.15, QED 0.65
Compound (SMILES): CCCCCCC(C(C)O)n1cnc(C(=O)NC2CCCC2)c1
InChIKey: GMDIZGQCBDLIEQ-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestinal adenosine deaminase
Measurement: Ki = 41100 nM (pChEMBL 4.389999866485596)
Descriptors: MW 321.47, ALogP 3.45, HBA 4, HBD 2, PSA 67.15, QED 0.68
Compound (SMILES): CN1CC=C(c2ncccc2Cl)CC1
InChIKey: DYEVMJXVMZRRPM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prazosin from calf cerebral cortex alpha-1 adrenergic receptor
Measurement: Ki = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 208.69, ALogP 2.45, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CCCCCCCCCCn1c(N2CCN(C)CC2)nc2ccccc21
InChIKey: XTSRPRKHDLLPIX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 356.56, ALogP 4.93, HBA 4, HBD 0, PSA 24.3, QED 0.56
Compound (SMILES): C[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: ZWBLHWHBSYSDFK-XUJNKOSYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 577.79, ALogP 3.06, HBA 7, HBD 3, PSA 125.04, QED 0.43
Compound (SMILES): CCCCCCC(C(C)O)n1cnc(C(=O)NC[C@H](C)O)c1
InChIKey: NWOHPQOUERSWTF-OPFPJEHXSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestinal adenosine deaminase
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 311.43, ALogP 1.89, HBA 5, HBD 3, PSA 87.38, QED 0.58
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2
InChIKey: FEROPKNOYKURCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: In vitro binding affinity for the 5-hydroxytryptamine 3 receptor was determined with NG-108-15 mouse neuroblastoma-glioma cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 309.8, ALogP 1.75, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): CC(C)S(=O)(=O)c1c(O)n(Cc2ccccc2)c(=O)c2ccccc12
InChIKey: GDCOKFHRGLVSMN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration that caused a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE-2 production.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 357.43, ALogP 2.94, HBA 5, HBD 1, PSA 76.37, QED 0.78
Compound (SMILES): CC(C)S(=O)(=O)c1c(O)n(Cc2ccc(F)c(F)c2)c(=O)c2ccc(Cl)cc12
InChIKey: YIDYOKGMLNVNKI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration that caused a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE-2 production.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 427.86, ALogP 3.87, HBA 5, HBD 1, PSA 76.37, QED 0.69
Compound (SMILES): CC(C)S(=O)(=O)c1c(O)n(Cc2ccccc2)c(=O)c2ccc(Cl)cc12
InChIKey: AACXOSPRTYPFDW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration that caused a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE-2 production.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 391.88, ALogP 3.59, HBA 5, HBD 1, PSA 76.37, QED 0.74
Compound (SMILES): CC(C)(Sc1nc2cc(F)ccc2n1Cc1ccc(Cl)cc1)C(=O)O
InChIKey: FJGHXGCLBVYFHC-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested in vitro for inhibition constant against TXA2 / PGH-2 receptor using [125I]PTA-OH binding affinity to human platelets
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 378.86, ALogP 4.83, HBA 4, HBD 1, PSA 55.12, QED 0.65
Compound (SMILES): CC1(C)OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cncnc2)O1
InChIKey: QFKUZRUEXUNGFT-OVJPTDFGSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of human Thromboxane A2 synthase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.36, ALogP 2.73, HBA 5, HBD 1, PSA 81.54, QED 0.81
Compound (SMILES): CC1(C)OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2ccnnc2)O1
InChIKey: LEPXVLMYBFLBQF-SQLJOLKNSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of human Thromboxane A2 synthase
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 306.36, ALogP 2.73, HBA 5, HBD 1, PSA 81.54, QED 0.81
Compound (SMILES): CN1CCCN(c2nc3ccccc3n2CCOc2ccccc2)CC1
InChIKey: OHSCOSNBRQNOCI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 350.47, ALogP 3.26, HBA 5, HBD 0, PSA 33.53, QED 0.71
Compound (SMILES): CCCCOCCn1c(N2CCCN(C)CC2)nc2ccccc21
InChIKey: MSOQCJLTBZMJCI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 330.48, ALogP 2.99, HBA 5, HBD 0, PSA 33.53, QED 0.73
Compound (SMILES): C=CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21
InChIKey: DSRCHWBEHJANHX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 314.43, ALogP 2.38, HBA 5, HBD 0, PSA 33.53, QED 0.61
Compound (SMILES): CCCOCCn1c(N2CCCN(C)CC2)nc2ccccc21
InChIKey: CCRMEIZYJDQIGT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 316.45, ALogP 2.6, HBA 5, HBD 0, PSA 33.53, QED 0.77
Compound (SMILES): CCOCCn1c(N2CCCN(Cc3ccccc3)CC2)nc2ccccc21
InChIKey: DFLPFGZIQLILOG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 378.52, ALogP 3.79, HBA 5, HBD 0, PSA 33.53, QED 0.59
Compound (SMILES): CCCCCN1CCCN(c2nc3ccccc3n2CCOCC)CC1
InChIKey: ZODURRDUCUZBES-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 358.53, ALogP 3.78, HBA 5, HBD 0, PSA 33.53, QED 0.64
Compound (SMILES): CCCCCCC(C(C)O)n1cnc(C(=O)NCCO)c1
InChIKey: CKJLRGZAWKKLKW-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestinal adenosine deaminase
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 297.4, ALogP 1.5, HBA 5, HBD 3, PSA 87.38, QED 0.57
Compound (SMILES): CCCCCCC(C(C)O)n1cnc(C(N)=O)c1Cl
InChIKey: ANJUWBLUJCKCDG-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestinal adenosine deaminase
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 287.79, ALogP 2.53, HBA 4, HBD 2, PSA 81.14, QED 0.72
Compound (SMILES): CCCc1ccc2oc(Cc3ccc(OC)cc3)c(C)c2c1O
InChIKey: XPYAQHYZUKNZIT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Concentration required for 50 % inhibition of leukotriene B4 production in human PMN compared with controls in the absence of compound
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 310.39, ALogP 5, HBA 3, HBD 1, PSA 42.6, QED 0.72
Compound (SMILES): COc1ccc(Cc2oc3c(Cl)cc(Cl)c(O)c3c2C)cc1
InChIKey: LLOMWHDIOREQTQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Concentration required for 50 % inhibition of leukotriene B4 production in human PMN compared with controls in the absence of compound
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 337.2, ALogP 5.35, HBA 3, HBD 1, PSA 42.6, QED 0.7
Compound (SMILES): CCCCC[C@H](O)c1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: JRLOEMCOOZSCQP-QFIPXVFZSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 335.45, ALogP 5.43, HBA 3, HBD 1, PSA 42.35, QED 0.56
Compound (SMILES): Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1
InChIKey: ZRVUJXDFFKFLMG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE-2 production
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 351.41, ALogP 1.95, HBA 6, HBD 2, PSA 99.6, QED 0.86
Compound (SMILES): Cn1ncnc1-c1ccccc1NCC1=NCCN1
InChIKey: PQDQNUQTCBVXHM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonism of human alpha-1A adrenergic receptor expressed in rat 1 fibroblast cells
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 256.31, ALogP 0.9, HBA 6, HBD 2, PSA 67.13, QED 0.85
Compound (SMILES): CCn1ccc(-c2ccccc2NCC2=NCCN2)n1
InChIKey: XQGXNWSIVZTZLW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonism of human alpha-1A adrenergic receptor expressed in rat 1 fibroblast cells
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 269.35, ALogP 1.98, HBA 5, HBD 2, PSA 54.24, QED 0.87
Compound (SMILES): C#CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21
InChIKey: BZCFHXGGWYZWHL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 312.42, ALogP 1.83, HBA 5, HBD 0, PSA 33.53, QED 0.62
Compound (SMILES): CCOCCn1c(N2CCN(C=O)CC2)nc2ccccc21
InChIKey: MPMQRSCXSRONFQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 302.38, ALogP 1.35, HBA 5, HBD 0, PSA 50.6, QED 0.6
Compound (SMILES): [N-]=[N+]=NC[C@H]1CN(n2cccc2)C(=O)O1
InChIKey: RJURJCGAHMMGOY-ZETCQYMHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial Monoamine oxidase A (MAO-A) compared to toloxatone
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 207.19, ALogP 1.26, HBA 4, HBD 0, PSA 83.23, QED 0.42
Compound (SMILES): CCCn1nccc1-c1ccccc1NCC1=NCCN1
InChIKey: HEOQNUWDRLFQCS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonism of human alpha-1A adrenergic receptor expressed in rat 1 fibroblast cells
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 283.38, ALogP 2.37, HBA 5, HBD 2, PSA 54.24, QED 0.86
Compound (SMILES): Cn1ccnc1-c1ccccc1NCC1=NCCN1
InChIKey: AXBPYZBFXDVVMS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonism of human alpha-1A adrenergic receptor expressed in rat 1 fibroblast cells
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 255.32, ALogP 1.5, HBA 5, HBD 2, PSA 54.24, QED 0.87
Compound (SMILES): Cc1ccc(-c2ccccc2NCC2=NCCN2)n1C
InChIKey: XEIJZOXXUFREDJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonism of human alpha-1A adrenergic receptor expressed in rat 1 fibroblast cells
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 268.36, ALogP 2.41, HBA 4, HBD 2, PSA 41.35, QED 0.89
Compound (SMILES): NC[C@H]1CN(n2cccc2)C(=O)O1
InChIKey: OZSRSVNLPCHFKO-ZETCQYMHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial Monoamine oxidase A (MAO-A) compared to toloxatone
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 181.19, ALogP -0.1, HBA 4, HBD 1, PSA 60.49, QED 0.69
Compound (SMILES): CCn1cccc1-c1ccccc1NCC1=NCCN1
InChIKey: RVBLRIXGADEXMC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonism of human alpha-1A adrenergic receptor expressed in rat 1 fibroblast cells
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 268.36, ALogP 2.59, HBA 4, HBD 2, PSA 41.35, QED 0.87
Compound (SMILES): COC[C@H]1CN(n2cccc2)C(=O)O1
InChIKey: RWCYHUWSHCXNRR-MRVPVSSYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate incubated for 20 mins by spectrophotometry analysis
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 196.21, ALogP 0.59, HBA 4, HBD 0, PSA 43.7, QED 0.71
Compound (SMILES): CCCCCCC(C(C)O)n1cnc(C(=N)N)c1N
InChIKey: YCMOSGBPUSFXFP-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestinal adenosine deaminase
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 267.38, ALogP 1.64, HBA 5, HBD 4, PSA 113.94, QED 0.33
Compound (SMILES): CCCCCCC(C(C)O)n1cnc(C(=O)O)c1
InChIKey: ARQNAMZPWQPQQM-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestinal adenosine deaminase
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 254.33, ALogP 2.47, HBA 4, HBD 2, PSA 75.35, QED 0.7
Compound (SMILES): CCCCCCC(C(C)O)n1cnc(CO)c1
InChIKey: CDVIUGQUHCYOPP-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestinal adenosine deaminase
Measurement: Ki = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 240.35, ALogP 2.27, HBA 4, HBD 2, PSA 58.28, QED 0.69
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)O)=N\N=C(\N)S
InChIKey: SCXFJMOMMPVBIQ-DVXIHGGESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase from rat basophilic leukemia cells.
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 391.58, ALogP 5.43, HBA 3, HBD 3, PSA 88.04, QED 0.07
Compound (SMILES): CCCn1ncnc1-c1ccccc1NCC1=NCCN1
InChIKey: INARLERZKDBYDJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonism of human alpha-1A adrenergic receptor expressed in rat 1 fibroblast cells
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 284.37, ALogP 1.77, HBA 6, HBD 2, PSA 67.13, QED 0.85
Compound (SMILES): CCn1ncnc1-c1ccccc1NCC1=NCCN1
InChIKey: KJZVGIURRPLUKJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonism of human alpha-1A adrenergic receptor expressed in rat 1 fibroblast cells
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 270.34, ALogP 1.38, HBA 6, HBD 2, PSA 67.13, QED 0.86
Compound (SMILES): Cn1ccc(-c2ccccc2NCC2=NCCN2)n1
InChIKey: QBZZRVBTXBSWLN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonism of human alpha-1A adrenergic receptor expressed in rat 1 fibroblast cells
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 255.32, ALogP 1.5, HBA 5, HBD 2, PSA 54.24, QED 0.87