lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1nn(CCCN(C)C(=O)OCc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: WDGGVTPCTUENAR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 580.69, ALogP 4.94, HBA 9, HBD 1, PSA 123.82, QED 0.21
Compound (SMILES): CCCCc1nn(CCCOC(=O)N(C)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZWAXWUPHYATLOF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 566.67, ALogP 4.95, HBA 9, HBD 1, PSA 123.82, QED 0.21
Compound (SMILES): C[C@H](CS)C(=O)[C@@H]1CCCC[C@H]1C(=O)O
InChIKey: WLQOEPGGWNHJGZ-IWSPIJDZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme in rabbit lung, using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 230.33, ALogP 2.01, HBA 3, HBD 2, PSA 54.37, QED 0.73
Compound (SMILES): O=C(O)CN1C(=O)c2ccccc2Nc2ccc(OCc3cccc4ccccc34)cc21
InChIKey: QJEJIWLCLJPSNP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Affinity against ET A receptor
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 424.46, ALogP 5.21, HBA 4, HBD 2, PSA 78.87, QED 0.46
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC(=O)NCc1ccccc1)CC(=O)NO
InChIKey: ALDQBTGTDJBFBQ-RTWAWAEBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory potency against human fibroblast collagenase, MMP-1
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 468.55, ALogP 1.46, HBA 5, HBD 5, PSA 136.63, QED 0.22
Compound (SMILES): CN(C)CCNC1=Nc2cc(F)ccc2Nc2nn(C)cc21
InChIKey: ZSDYXKFZRXFLBU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from striatum of the rat brain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.36, ALogP 1.85, HBA 6, HBD 2, PSA 57.48, QED 0.91
Compound (SMILES): CCCCc1ncc2n1[C@H](c1ccc(-c3ccccc3-c3nn[nH]n3)cc1)CC[C@@H]2N1C(=O)CCC1=O
InChIKey: SVWHYHQINAQSOP-GOTSBHOMSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125-I]-labeled angiotensin II binding to AT1 receptor in rat uterine membranes
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 495.59, ALogP 4.65, HBA 7, HBD 1, PSA 109.66, QED 0.37
Compound (SMILES): Cc1cc(C)nc(NC(=O)c2cccc(CN3C(=O)N(Cc4cccc(C(=O)Nc5cc(C)cc(C)n5)c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)c2)c1
InChIKey: LFGJUVNTHXGQFQ-KTKZDIBBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 802.98, ALogP 7.6, HBA 7, HBD 4, PSA 147.99, QED 0.1
Compound (SMILES): Cc1c(Cc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: QATHNKNPUVVKHK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 388.47, ALogP 2.87, HBA 6, HBD 0, PSA 53.86, QED 0.54
Compound (SMILES): CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2.CS(=O)(=O)O
InChIKey: CPFJLLXFNPCTDW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of the Norepinephrine transporter (NET, SLC6A2) as assessed by GPCR-mediated changes in cell morphology using the impedance-based transporter activity through receptor activation (TRACT) assay in HEK-293 JumpIN-SLC6A2 cells (PubChem AID: 1745860)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 307.44, ALogP 4.42, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCOP(=O)(O)Oc1ccccc1Cl.CCN(CC)CC
InChIKey: GNUNOXZWIUNIPZ-GJFSDDNBSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 594.05, ALogP 6.13, HBA 6, HBD 4, PSA 138.98, QED 0.13
Compound (SMILES): CCN(CC)CC.N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCOP(=O)(O)Oc1ccccc1Cl
InChIKey: AWQPJBOVINPARI-VEIFNGETSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.93, ALogP 4.56, HBA 5, HBD 4, PSA 126.67, QED 0.2
Compound (SMILES): CCOC(=O)c1cnc(NN2C(=O)C=C(C)C2=O)nc1C(F)(F)F
InChIKey: KYWQOCQRSFYWPW-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1-mediated transcriptional activation in human Jurkat cells by luciferase reporter gene assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.25, ALogP 1.31, HBA 7, HBD 1, PSA 101.49, QED 0.65
Compound (SMILES): COc1cc2cc(C(=O)CCC3CC[N+](C)(CC#N)CC3)sc2cc1OC.[Br-]
InChIKey: JQINAQWNPXTXDH-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required for the inhibition of acetylcholinesterase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 387.53, ALogP 4.26, HBA 5, HBD 0, PSA 59.32, QED 0.4
Compound (SMILES): COc1cc2cc(C(=O)CCC3CC[N+](C)(CC(=O)OC(C)(C)C)CC3)sc2cc1OC.[Br-]
InChIKey: PHUKSTDIWPAGKV-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required for the inhibition of acetylcholinesterase
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 462.63, ALogP 5.08, HBA 6, HBD 0, PSA 61.83, QED 0.31
Compound (SMILES): O=c1ncccn1C1C=C(CO)[C@@H](O)[C@H]1O
InChIKey: XLZQKAGRWVHGNV-ASODMVGOSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P32320
Assay: Compound was tested for its binding affinity against cytidine deaminase.
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 224.22, ALogP -1.56, HBA 6, HBD 3, PSA 95.58, QED 0.53
Compound (SMILES): CN1CCN(C2=Nc3ccc(F)cc3Nc3nn(C)cc32)CC1
InChIKey: SZLWYBMHEQYOCI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to dopamine receptor D2 from rat brain striatum
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 314.37, ALogP 1.94, HBA 6, HBD 1, PSA 48.69, QED 0.81
Compound (SMILES): Cc1c2c(nn1C)Nc1ccc(F)cc1N=C2N1CCN(C)CC1
InChIKey: PHJXRGDWGHAIHA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to dopamine receptor D2 from rat brain striatum
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 328.4, ALogP 2.25, HBA 6, HBD 1, PSA 48.69, QED 0.81
Compound (SMILES): CCCCc1nc(CCCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
InChIKey: LRZYXWIVLLNUPK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin AT1 receptor
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 415.55, ALogP 4.86, HBA 6, HBD 1, PSA 85.17, QED 0.4
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(C2=C3C=CC=CC3N(C)C(=O)C2C(=O)O)cc1
InChIKey: XZAPETFYSPSINT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for rat angiotensin II receptor, type 1
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 468.56, ALogP 4.08, HBA 5, HBD 1, PSA 88.32, QED 0.57
Compound (SMILES): CCCN1c2ccccc2C(=O)N(CC(=O)O)c2cc(NC(=O)c3cccc4ccccc34)ccc21
InChIKey: ANAZUOVTIBXIDF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Affinity against ET A receptor
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 479.54, ALogP 5.69, HBA 4, HBD 2, PSA 89.95, QED 0.37
Compound (SMILES): CCCCc1nc(CCCC)n(Cc2ccc(-c3cccnc3-c3nn[nH]n3)cc2)n1
InChIKey: UGEPTBWBRHNNFZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for rat angiotensin II receptor, type 1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 416.53, ALogP 4.25, HBA 7, HBD 1, PSA 98.06, QED 0.41
Compound (SMILES): CCCC(=O)NCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: FPIZTGFSDBBQIE-MSOLQXFVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory potency against human fibroblast collagenase, MMP-1
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 434.54, ALogP 1.06, HBA 5, HBD 5, PSA 136.63, QED 0.17
Compound (SMILES): CCCc1ccc(-c2c[nH]c(SCCc3c[nH]cn3)n2)cc1
InChIKey: URBTVSJDFXZLFS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Inhibition of [3H]NAMHA binding to rat brain membrane histamine H3-receptor
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 312.44, ALogP 4.09, HBA 3, HBD 2, PSA 57.36, QED 0.65
Compound (SMILES): Cc1cc(C)c(NC(=O)c2ccc3nc(Nc4ccncc4)sc3c2)c(C)c1
InChIKey: URJIYUVFUNWQKL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 > 3100 nM (pChEMBL 5.508999824523926)
Descriptors: MW 388.5, ALogP 5.61, HBA 5, HBD 2, PSA 66.91, QED 0.48
Compound (SMILES): CCCCc1nc(CCCC)n2c1C=CCC2c1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZBDSVSBMZGUVET-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125-I]-labeled angiotensin II binding to AT1 receptor in rat uterine membranes
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 452.61, ALogP 6.42, HBA 5, HBD 1, PSA 72.28, QED 0.32
Compound (SMILES): COc1cc2cc(C(=O)CCC3CC[N+](C)(CCOc4ccccc4)CC3)sc2cc1OC.[Br-]
InChIKey: DSJWWMRZSJTYEY-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required for the inhibition of acetylcholinesterase
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 468.64, ALogP 5.82, HBA 5, HBD 0, PSA 44.76, QED 0.28
Compound (SMILES): C[N+]1(Cc2ccccc2)CCC(CCC(=O)c2ccc3c(c2)OCO3)CC1
InChIKey: MGRJGBMUVSCADJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 366.48, ALogP 4.44, HBA 3, HBD 0, PSA 35.53, QED 0.56
Compound (SMILES): CNC/C=C/c1ccc2c(c1)OCO2
InChIKey: XDVGNPNWZXVWKL-NSCUHMNNSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibitory activity against bovine plasma semicarbazide-sensitive amine oxidase (SSAO)
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 191.23, ALogP 1.65, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): CCCCc1nn(CSc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: HWOQZBXANOJRIA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 497.63, ALogP 5.03, HBA 8, HBD 1, PSA 94.28, QED 0.27
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1
InChIKey: HOUSDILKOJMENG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 372.43, ALogP 4.21, HBA 5, HBD 4, PSA 118.95, QED 0.42
Compound (SMILES): COc1ccc2cc(C(=O)CCC3CC[N+](C)(Cc4ccccc4)CC3)ccc2c1
InChIKey: HGNLDJVZZAVQMR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 402.56, ALogP 5.87, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCOP(=O)(O)Oc1ccccc1Cl.CCN(CC)CC
InChIKey: YKNVYOQZKKRLBS-CZCBIWLKSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 678.21, ALogP 8.47, HBA 6, HBD 4, PSA 138.98, QED 0.07
Compound (SMILES): CCN(CC)CC.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCOP(=O)(O)Oc1ccccc1Cl
InChIKey: QEJQVKUHZXCOFI-SNYZSRNZSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 578.09, ALogP 6.9, HBA 5, HBD 4, PSA 126.67, QED 0.09
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(C2=C3C=CC=CC3N(C)C(=O)C2c2nn[nH]n2)cc1
InChIKey: JKCBHCHDWISWIV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for rat angiotensin II receptor, type 1
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 492.59, ALogP 3.68, HBA 7, HBD 1, PSA 105.48, QED 0.46
Compound (SMILES): CCCN1c2ccccc2C(=O)N(CC(=O)O)c2cc(NCc3cccc4ccccc34)ccc21
InChIKey: SFJAHCMIICUNGP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Affinity against ET A receptor
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 465.55, ALogP 6.04, HBA 4, HBD 2, PSA 72.88, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc(-c2c[nH]c(SCCc3c[nH]cn3)n2)cc1
InChIKey: IYUGRGJBWRTAMV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Inhibition of [3H]NAMHA binding to rat brain membrane histamine H3-receptor
Measurement: Ki = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 315.36, ALogP 3.04, HBA 5, HBD 2, PSA 100.5, QED 0.41
Compound (SMILES): CC(C)CCCN1C(=O)N(CCCC(C)C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: LYOGIXRQACPKHV-XAZDILKDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 494.72, ALogP 5.54, HBA 3, HBD 2, PSA 64.01, QED 0.41
Compound (SMILES): C#CCN1C(=O)N(CC#C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: HWOINVSGNIWHKK-LWSSLDFYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 402.49, ALogP 1.93, HBA 3, HBD 2, PSA 64.01, QED 0.73
Compound (SMILES): CNc1cccnc1/C=N/N=C(/N)S
InChIKey: PRSZSMVFSUELRT-LFYBBSHMSA-N
Target: Ribonucleoside-diphosphate reductase subunit M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31350
Assay: Inhibitory activity against CDP reductase.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 209.28, ALogP 0.7, HBA 4, HBD 3, PSA 75.66, QED 0.3
Compound (SMILES): COc1cc2cc(C(=O)CCC3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC
InChIKey: SGMCTGDOWCTMEU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human recombinant AChE.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 438.61, ALogP 5.94, HBA 4, HBD 0, PSA 35.53, QED 0.32
Compound (SMILES): CC1=CC(=O)N(Nc2ncc(C(=O)OC(C)(C)C)c(C(F)(F)F)n2)C1=O
InChIKey: AEJBRRNNGUXYFJ-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1-mediated transcriptional activation in human Jurkat cells by luciferase reporter gene assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 372.3, ALogP 2.09, HBA 7, HBD 1, PSA 101.49, QED 0.64
Compound (SMILES): CC(C)[C@H](C(=O)N[C@H]1C(O)=Cc2ccccc21)[C@H](O)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12
InChIKey: DFNKWPRURUYDIC-GRQIATABSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory activity against HIV-1 protease
Measurement: Ki < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 737.9, ALogP 4.89, HBA 8, HBD 7, PSA 185.9, QED 0.08
Compound (SMILES): CC[C@@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: HTYAXNZNPVQRQT-JCXJWVNZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of monkey renin.
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 709.94, ALogP 0.97, HBA 10, HBD 6, PSA 205.08, QED 0.12
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCNCC1
InChIKey: BZCJAFFUHZRXMP-VFFRCKCKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of monkey renin.
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 707.96, ALogP 1.33, HBA 10, HBD 7, PSA 199.01, QED 0.13
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)c1csc(N)n1
InChIKey: PZESREMCLYKFKF-XLZVNLJPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of monkey renin.
Measurement: IC50 = 0.581 nM (pChEMBL 9.239999771118164)
Descriptors: MW 694.92, ALogP 1.88, HBA 10, HBD 6, PSA 196.21, QED 0.15
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CP(=O)(O)O)c1ccccc1
InChIKey: UFPWVIGWXJVEAI-RNXDMLAYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Evaluated for inhibition of cholecystokinin type B receptor by displacing [125I]-Bolton hunter CCK-8 radioligand in the mouse cerebral cortex
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 636.69, ALogP 4.17, HBA 5, HBD 6, PSA 169.85, QED 0.17
Compound (SMILES): CCCCc1nn(COc2ccc(Cl)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XRNKTEGCXWMSBS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 516.01, ALogP 4.97, HBA 8, HBD 1, PSA 103.51, QED 0.28
Compound (SMILES): C[N+]1(Cc2ccccc2)CCC(CCC(=O)c2ccc3c(c2)CCCCO3)CC1
InChIKey: XNXQIZLRSMQRTH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human recombinant AChE.
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 392.56, ALogP 5.42, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): CC(=O)c1cnc(NN2C(=O)C=C(C)C2=O)nc1C(F)(F)F
InChIKey: QKJIHNJOCMAPPE-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1-mediated transcriptional activation in human Jurkat cells by luciferase reporter gene assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 314.22, ALogP 1.34, HBA 6, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): CCNC(C)Cc1cccc(C(F)(F)F)c1
InChIKey: DBGIVFWFUFKIQN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 231.26, ALogP 3.25, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CCCN1c2ccccc2C(=O)N(CC(=O)O)c2cc(Cc3c[nH]c4ccccc34)ccc21
InChIKey: IVZAYUAZBDJOED-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Affinity against ET A receptor
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 439.52, ALogP 5.35, HBA 3, HBD 2, PSA 76.64, QED 0.42
Compound (SMILES): O=C1C=C(O)C(=O)C(c2c[nH]c3cc(Cl)ccc23)=C1O
InChIKey: MUHQUBNBSBFKRL-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Eight point inhibitory concentration against Cell division cycle 25A was determined
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 289.67, ALogP 2.68, HBA 4, HBD 3, PSA 90.39, QED 0.7
Compound (SMILES): C=COCCN1C(=O)N(CCOC=C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: VYANBIBLIUKGJH-XPGKHFPBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 466.58, ALogP 2.99, HBA 5, HBD 2, PSA 82.47, QED 0.37
Compound (SMILES): c1ccc(N2CCN(C[C@H]3CC[C@H](c4c[nH]c5ccccc54)CC3)CC2)nc1
InChIKey: WYVYDCVFEZZZCK-MXVIHJGJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for dopamine receptor D2 on rat striatal membranes by [3H]spiperone displacement.
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 374.53, ALogP 4.66, HBA 3, HBD 1, PSA 35.16, QED 0.72
Compound (SMILES): c1ccc(N2CCN([C@H]3CC[C@H](c4c[nH]c5ccccc54)CC3)CC2)nc1
InChIKey: SYZHMHDRCWEOQG-WGSAOQKQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for dopamine receptor D2 on rat striatal membranes by [3H]spiperone displacement.
Measurement: Ki = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 360.5, ALogP 4.41, HBA 3, HBD 1, PSA 35.16, QED 0.75
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1N(S(C)(=O)=O)S(C)(=O)=O)[C@H](CN1CCCC1)c1ccccc1
InChIKey: SNYLHFRRQZSHNT-HXUWFJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U-69593
Measurement: Ki = 0.096 nM (pChEMBL 10.020000457763672)
Descriptors: MW 562.54, ALogP 3.56, HBA 6, HBD 0, PSA 95.07, QED 0.46
Compound (SMILES): CN(C(=O)Cc1ccc(C(F)(F)F)cc1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: RLRSONQNLJWHBO-HXUWFJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U-69593
Measurement: Ki = 0.058 nM (pChEMBL 10.239999771118164)
Descriptors: MW 390.45, ALogP 4.54, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): COc1cc2cc(C(=O)CCc3cc[n+](Cc4ccccc4)cc3)sc2cc1OC
InChIKey: BMJHCSGGVPNGEK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required for the inhibition of acetylcholinesterase
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 418.54, ALogP 5.07, HBA 4, HBD 0, PSA 39.41, QED 0.3
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZEXLJFNSKAHNFH-SYKYGTKKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 by displacing [3H]DAMGO in rat brain membranes.
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 610.72, ALogP 1.67, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: RKLMJYJBGYXOFV-ZBBOUCKSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 by displacing [3H]DAMGO in rat brain membranes.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 624.74, ALogP 2.06, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C[N@+]1(Cc2ccccc2)CC[C@H](CCC(=O)c2ccc3c(c2)CCO3)CC1
InChIKey: XHKYPQJDZKCEOF-FEHRVWHQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human recombinant AChE.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 364.51, ALogP 4.64, HBA 2, HBD 0, PSA 26.3, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCOP(=O)(O)Oc1ccccc1Cl.CCN(CC)CC
InChIKey: OVDFWHHAHLPTKG-FYDKJVHYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 864.42, ALogP 9.68, HBA 7, HBD 6, PSA 183.87, QED 0.03
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2C(=O)C(NS(=O)(=O)Cc3ccccc3)Cc3ccccc32)C1O.O=C(O)C(F)(F)F
InChIKey: WJZPEXRWYUCJNG-SEXYMNOQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human enzyme Coagulation factor X
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 514.61, ALogP -0.14, HBA 6, HBD 5, PSA 168.92, QED 0.25
Compound (SMILES): COc1ccccc1N1CCN(CCCc2ccc3c(c2)sc(=O)n3CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1
InChIKey: LZVZRPUWGPOYBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor of rat hippocampus using [3H]8-OH-DPAT
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 616.8, ALogP 5.56, HBA 8, HBD 0, PSA 58.02, QED 0.21
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)sc3cc(CCCCN4CCN(c5cccc(C(F)(F)F)c5)CC4)ccc32)CC1
InChIKey: QUYWOUGBIFGWJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor of rat hippocampus using [3H]8-OH-DPAT
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 668.8, ALogP 6.96, HBA 7, HBD 0, PSA 48.79, QED 0.1
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCOCc1ccccc1)CC(=O)NO
InChIKey: IYJLBIPCLHKYKU-YADHBBJMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory potency against human fibroblast collagenase, MMP-1
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 455.56, ALogP 2.36, HBA 5, HBD 4, PSA 116.76, QED 0.2
Compound (SMILES): COc1ccc(Cn2nc(-c3cccs3)c(Cc3cc4c(cc3Cl)OCO4)c2C(=O)O)c(OCC(=O)O)c1
InChIKey: QIYHWGPUOYCTPJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro binding affinity to endothelin A receptor in rat heart ventricles
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 556.98, ALogP 4.8, HBA 9, HBD 2, PSA 129.34, QED 0.28
Compound (SMILES): O=C(O)COc1ccccc1Cn1nc(-c2cccs2)c(Cc2cc3c(cc2Cl)OCO3)c1C(=O)O
InChIKey: JLERAZZBMUMEDZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro binding affinity to endothelin A receptor in rat heart ventricles
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 526.95, ALogP 4.79, HBA 8, HBD 2, PSA 120.11, QED 0.32
Compound (SMILES): Fc1ccc([C@H]2CC3CCC(N3)[C@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: HAHQKXHPHSTOFJ-BEVRRMAYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine (0.2 nM) binding to 5-HT transporter
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 355.41, ALogP 3.86, HBA 4, HBD 1, PSA 39.72, QED 0.9
Compound (SMILES): CC(C)CCc1nn(CCc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: DVCBBLFOWZAOLW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 493.62, ALogP 4.77, HBA 7, HBD 1, PSA 94.28, QED 0.3
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1N)[C@H](CN1CCCC1)c1ccccc1
InChIKey: BEZRKFREYDNALG-GOSISDBHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U-69593
Measurement: Ki = 0.086 nM (pChEMBL 10.069999694824219)
Descriptors: MW 406.36, ALogP 4.41, HBA 3, HBD 1, PSA 49.57, QED 0.72
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1[N+](=O)[O-])[C@H](CN1CCCC1)c1ccccc1
InChIKey: OCZACIDLYORNMN-GOSISDBHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U-69593
Measurement: Ki = 0.091 nM (pChEMBL 10.039999961853027)
Descriptors: MW 436.34, ALogP 4.74, HBA 4, HBD 0, PSA 66.69, QED 0.46
Compound (SMILES): C[N+]1(Cc2ccccc2)CCC(CCC(=O)c2ccc3c(c2)CCO3)CC1
InChIKey: XHKYPQJDZKCEOF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of human recombinant AChE.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 364.51, ALogP 4.64, HBA 2, HBD 0, PSA 26.3, QED 0.55
Compound (SMILES): CC(C)[C@H](C(=O)N[C@H]1C(O)=Cc2ccccc21)[C@H](O)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CO)NC(=O)COc1cccc2ccccc12
InChIKey: JWBQJFQJMZJIND-IXPQRLSKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory activity against HIV-1 protease
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 687.83, ALogP 3.91, HBA 8, HBD 7, PSA 177.45, QED 0.13
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: ZJDRDAKKIABCDV-STVCLKQXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of monkey renin.
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 676.88, ALogP 1.44, HBA 8, HBD 6, PSA 185.98, QED 0.15
Compound (SMILES): CCOC(=O)C(F)(F)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: ZEYSVLZKQXCERB-GSDHBNRESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of monkey renin.
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 742.87, ALogP 1.75, HBA 11, HBD 4, PSA 199.12, QED 0.14
Compound (SMILES): Nc1nc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(F)(F)C(=O)NCCN2CCOCC2)cs1
InChIKey: AWFZFBWKAUOZBA-XHPANXIASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of monkey renin.
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 829.01, ALogP 0.43, HBA 12, HBD 6, PSA 217.55, QED 0.11
Compound (SMILES): CC[C@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: YYDXQNFKEUELPQ-ZIUUJSQJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of monkey renin.
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 694.92, ALogP 1.51, HBA 10, HBD 6, PSA 196.21, QED 0.14
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCOc1ccccc1)CC(=O)NO
InChIKey: ABOVSYRJLZIGMD-CTNGQTDRSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human Matrix metalloprotease-9
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 441.53, ALogP 2.22, HBA 5, HBD 4, PSA 116.76, QED 0.22
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCCOCc1ccccc1)CC(=O)NO
InChIKey: QSONFBZTWRVCKO-PKTZIBPZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory potency against human fibroblast collagenase, MMP-1
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 469.58, ALogP 2.75, HBA 5, HBD 4, PSA 116.76, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(C(F)(C(=O)O)C(=O)O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: GEOZSIBJGVBLFL-DTXPUJKBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 748.76, ALogP 2.84, HBA 8, HBD 7, PSA 251.52, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OC(F)(C(=O)O)C(=O)O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: UMZCEHLFSSRZFD-FSEITFBQSA-N
Target: Secreted effector protein (SINGLE PROTEIN), Yersinia pestis
UniProt: O68720
Assay: Inhibition of Tyrosine phosphatase from Yersinia pestis expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 854.89, ALogP 4.37, HBA 10, HBD 6, PSA 249.75, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(CC(=O)O)c(C(=O)O)c1)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: GAWAPALHYLKWKN-CHQNGUEUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 730.77, ALogP 2.83, HBA 8, HBD 7, PSA 251.52, QED 0.1
Compound (SMILES): O[C@@H]1CCCC[C@H]1N1CCC2(C=Cc3ccccc32)CC1
InChIKey: FEEFZGDKGSHQMH-QZTJIDSGSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: In vitro binding affinity to vesamicol receptor using [3H]vesamicol.
Measurement: Ki = 6.93 nM (pChEMBL 8.15999984741211)
Descriptors: MW 283.42, ALogP 3.35, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCOP(=O)(O)Oc1ccccc1Cl.CCN(CC)CC
InChIKey: OVDFWHHAHLPTKG-AANOXMMASA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 864.42, ALogP 9.68, HBA 7, HBD 6, PSA 183.87, QED 0.03
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCC(=O)NCC(=O)NCCCCCCOP(=O)(O)Oc1ccccc1Cl.CCN(CC)CC
InChIKey: WUJFPISTJYLWCX-HANFNJKSSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 922.42, ALogP 6.35, HBA 9, HBD 8, PSA 242.07, QED 0.03
Compound (SMILES): CCOCC[n+]1ccc(CCC(=O)c2cc3cc(OC)c(OC)cc3s2)cc1
InChIKey: ICAMBRIYAKJCIK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required for the inhibition of acetylcholinesterase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 400.52, ALogP 4.06, HBA 5, HBD 0, PSA 48.64, QED 0.29
Compound (SMILES): CCCCc1nn(Cc2ccc3ccccc3c2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ASSQJXCGYVVNGG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 515.62, ALogP 5.48, HBA 7, HBD 1, PSA 94.28, QED 0.28
Compound (SMILES): CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)NCc1ccccc1
InChIKey: MHTORQLPWQIZJN-FXDYGKIASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory activity against the recombinant HIV-1 protease
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 579.64, ALogP 4.58, HBA 5, HBD 3, PSA 113.6, QED 0.27
Compound (SMILES): CCCCc1nn(Cc2cccc3ccccc23)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: FLXRPKSXQBOIGE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1 in rat uterine membranes
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 515.62, ALogP 5.48, HBA 7, HBD 1, PSA 94.28, QED 0.28
Compound (SMILES): CCN(CC)CC.N[C@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCOP(=O)(O)Oc1ccccc1Cl
InChIKey: AIUOAIGKKKXNTK-VSCLHOQKSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 764.3, ALogP 8.11, HBA 6, HBD 6, PSA 171.56, QED 0.03
Compound (SMILES): CCN(CC)CC.N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCOP(=O)(O)Oc1ccccc1Cl
InChIKey: QSVPGDRZGKXCCN-RZTUJZFTSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 725.27, ALogP 7.63, HBA 6, HBD 5, PSA 155.77, QED 0.04
Compound (SMILES): O[C@@H]1CCN(Cc2ccc(I)cc2)C[C@H]1N1CCC2(CCc3ccccc32)CC1
InChIKey: CNWRMMVDPFBJGC-DNQXCXABSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: In vitro binding affinity to vesamicol receptor using [3H]vesamicol.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 502.44, ALogP 4.21, HBA 3, HBD 1, PSA 26.71, QED 0.64
Compound (SMILES): O[C@@H]1CCN(Cc2cccc(I)c2)C[C@H]1N1CCC2(CCc3ccccc32)CC1
InChIKey: SKMFMSUPYCIHLQ-DNQXCXABSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 502.44, ALogP 4.21, HBA 3, HBD 1, PSA 26.71, QED 0.64
Compound (SMILES): CONC(=O)CCC(=O)N[C@H](CNC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3)c1ccccc1
InChIKey: XRAQYXXVWRWJBR-BGIQMXKESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Evaluated for inhibition of cholecystokinin type B receptor by displacing [125I]-Bolton hunter CCK-8 radioligand in the mouse cerebral cortex
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 643.79, ALogP 4.45, HBA 6, HBD 5, PSA 150.65, QED 0.17
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CSc1ccccc1O)c1ccccc1
InChIKey: ALGWEUYDYJLGAZ-STQGUAIYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Evaluated for inhibition of cholecystokinin type B receptor by displacing [125I]-Bolton hunter CCK-8 radioligand in the mouse cerebral cortex
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 680.87, ALogP 6.49, HBA 6, HBD 5, PSA 132.55, QED 0.11
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCNC(=O)C(F)(F)F)c1ccccc1
InChIKey: WMOBXDNVCGRSLN-GIIBWMQBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Evaluated for inhibition of cholecystokinin type B receptor by displacing [125I]-Bolton hunter CCK-8 radioligand in the mouse cerebral cortex
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 681.76, ALogP 5.06, HBA 5, HBD 5, PSA 141.42, QED 0.18
Compound (SMILES): CN1CCN(C2=Nc3cc(I)ccc3Nc3nn(C)cc32)CC1
InChIKey: AWTFPRSUYNRMKT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from striatum of the rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 422.27, ALogP 2.41, HBA 6, HBD 1, PSA 48.69, QED 0.66
Compound (SMILES): CCN(CC)CC.O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCOP(=O)(O)Oc1ccccc1Cl)[C@H]1CCCN1
InChIKey: KWEMCXDVIYJHSA-XBPPRYKJSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 675.21, ALogP 6.81, HBA 6, HBD 5, PSA 141.78, QED 0.06
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCOP(=O)(O)Oc1ccccc1Cl.CCN(CC)CC
InChIKey: QQLAXRZKBWWBNX-YDXXJHAFSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 775.32, ALogP 8.46, HBA 7, HBD 4, PSA 159.29, QED 0.06
Compound (SMILES): CCN(CC)CC.N[C@H](CCC(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCOP(=O)(O)Oc1ccccc1Cl
InChIKey: BRMCPHOPIZRYEQ-XDSAXFAGSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 707.2, ALogP 6.25, HBA 7, HBD 6, PSA 193.07, QED 0.05
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCOP(=O)(O)Oc1ccccc1Cl.CCN(CC)CC
InChIKey: UCRXNUSAOBRXRR-ZNBLAKOKSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 807.32, ALogP 7.82, HBA 8, HBD 6, PSA 205.38, QED 0.04
Compound (SMILES): COCC[n+]1ccc(CCC(=O)c2cc3cc(OC)c(OC)cc3s2)cc1
InChIKey: JWNJPWFLZOKDSC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required for the inhibition of acetylcholinesterase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 386.49, ALogP 3.67, HBA 5, HBD 0, PSA 48.64, QED 0.42
Compound (SMILES): O=C(O)c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2cccs2)nn1CC1CCCC(C(=O)O)C1
InChIKey: BJMVDHLIEILKHD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro binding affinity to endothelin A receptor in rat heart ventricles
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 502.98, ALogP 5.17, HBA 7, HBD 2, PSA 110.88, QED 0.46
Compound (SMILES): COc1cc2cc(C(=O)CCC3CC[N+](C)(CC4CCCCO4)CC3)sc2cc1OC.[Br-]
InChIKey: DUNXJCHZBKSDIN-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required for the inhibition of acetylcholinesterase
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 446.63, ALogP 5.31, HBA 5, HBD 0, PSA 44.76, QED 0.41
Compound (SMILES): CN(C(=O)Cc1ccc([N+](=O)[O-])cc1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: VZRQVUKCEALCCP-HXUWFJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U-69593
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 367.45, ALogP 3.43, HBA 4, HBD 0, PSA 66.69, QED 0.56
Compound (SMILES): CN(C(=O)Cc1ccccc1N)[C@H](CN1CCCC1)c1ccccc1
InChIKey: KBOGONWWYNDJGV-HXUWFJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U-69593
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 337.47, ALogP 3.11, HBA 3, HBD 1, PSA 49.57, QED 0.82
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)c(OC)nc3ccccc23)cc1
InChIKey: MWXBPNDPMNZJEQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for rat angiotensin II receptor, type 1
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 466.54, ALogP 5.58, HBA 6, HBD 1, PSA 90.13, QED 0.35
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(-c3nn[nH]n3)cnc3ccccc23)cc1
InChIKey: PAHUVVNSHGPBOR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for rat angiotensin II receptor, type 1
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 460.55, ALogP 5.05, HBA 7, HBD 1, PSA 98.06, QED 0.39
Compound (SMILES): CC(C)=CCCC1(C)OC1CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C
InChIKey: IEIJIJFCWKQCEX-AMANUKNRSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Compound was tested for its inhibitory activity against squalene epoxidase from rat liver microsomes
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 442.73, ALogP 9.03, HBA 2, HBD 0, PSA 25.06, QED 0.14
Compound (SMILES): CC(C)Nc1nc(O)c2ccccc2n1
InChIKey: JCLGYNXSEHOBFP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 203.25, ALogP 2.16, HBA 4, HBD 2, PSA 58.04, QED 0.78
Compound (SMILES): Cc1cccc(OCCCOc2ccc(-c3ccccc3CC(C)C(=O)NS(=O)(=O)c3cccs3)cc2)c1
InChIKey: CCCNLSVRJPFWGZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity at human Prostanoid EP1 receptor.
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 549.71, ALogP 6.26, HBA 6, HBD 1, PSA 81.7, QED 0.21
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCOP(=O)(O)Oc1ccccc1Cl.CCN(CC)CC
InChIKey: AZMVGUZJFOFKAZ-KRNATZFNSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 897.45, ALogP 9.48, HBA 9, HBD 5, PSA 194.38, QED 0.02