lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=COc2ccccc2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: OHIMWQXBTPNPOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor of rat hippocampus with [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 393.49, ALogP 2.77, HBA 6, HBD 0, PSA 61.8, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)NCc1cccs1
InChIKey: UZJJBVNFVOFOGM-INIZCTEOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Concentration required to inhibit 50% of cysteine protease cathepsin K of human
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 396.55, ALogP 3.75, HBA 5, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NNC(=O)c3cccs3)CC2)c(C(C)C)c1
InChIKey: KRIQBIPCLQRRNW-MEMLXQNLSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Human Neuropeptide Y1 receptor binding affinity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 547.79, ALogP 5.66, HBA 5, HBD 3, PSA 104.37, QED 0.35
Compound (SMILES): O=C(NNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2cccs2)CC1)c1cccs1
InChIKey: RSXWSVLCWQNIRL-JOCQHMNTSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Human Neuropeptide Y1 receptor binding affinity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.57, ALogP 2.36, HBA 6, HBD 3, PSA 104.37, QED 0.62
Compound (SMILES): O=C(NNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)c1cccs1
InChIKey: ZRNZYLSFKFGAJU-HDJSIYSDSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Human Neuropeptide Y1 receptor binding affinity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.99, ALogP 2.95, HBA 5, HBD 3, PSA 104.37, QED 0.58
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1C
InChIKey: SDQMSSNNQUNFKA-AWEZNQCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Concentration required to inhibit 50% of cysteine protease cathepsin K of human
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 380.49, ALogP 2.89, HBA 6, HBD 2, PSA 102.32, QED 0.61
Compound (SMILES): CC(C)C(OC(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1cccs1)C(C)C
InChIKey: VOVJTNPWPBSLMV-IBGZPJMESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Concentration required to inhibit 50% of cysteine protease cathepsin K of human
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 430.57, ALogP 3.95, HBA 5, HBD 2, PSA 84.5, QED 0.56
Compound (SMILES): CC(NC(C)(C)C)C(O)c1ccccc1
InChIKey: USKJECUROJSHQU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 207.32, ALogP 2.5, HBA 2, HBD 2, PSA 32.26, QED 0.8
Compound (SMILES): C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: SJDURFRPNNLLOO-LYAKTKFASA-N
Target: Human immunodeficiency virus type 1 REV (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q77Y21
Assay: Dissociation constant was determined for Rev Response Element RNA IIB
Measurement: Kd = 3.38 nM (pChEMBL 8.470000267028809)
Descriptors: MW 2437.78
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)O
InChIKey: GDEKXRXZCJGVLW-IZIWSLEDSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate PCV12)(HIV-1)
UniProt: P04326
Assay: Dissociation constant for TAR RNA
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1869.25
Compound (SMILES): Nc1n[nH]c(N2CCN(c3ccccc3)CC2)n1
InChIKey: STQNVQCAZDATSS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 244.3, ALogP 0.71, HBA 5, HBD 2, PSA 74.07, QED 0.81
Compound (SMILES): CCC(C)CCNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: KKFMACDWQGIKFQ-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect at histamine H3 receptors (in vitro) on synaptosomes of rat cerebral cortex assayed by functional H3-receptor assay.
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 253.35, ALogP 2.5, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: YBKFCWABWAQJTN-VQTJNVASSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Affinity for alpha4-beta1 integrin from HL60 cell lysate
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 497.4, ALogP 3.61, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): C=C(C)[C@H]1Cc2c(ccc3c2OC24COc5cc(OC)c(OC)cc5C2(C4)C3=O)O1
InChIKey: BXHJYBODBXBBCL-ZPSAWSNLSA-N
Target: NADH-ubiquinone oxidoreductase chain 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P03905
Assay: The compound was evaluated for the inhibition of NADH dehydrogenase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 406.43, ALogP 3.63, HBA 6, HBD 0, PSA 63.22, QED 0.73
Compound (SMILES): CC(C)C(OC(=O)N[C@@H](C)C(=O)C(=O)NCc1cccs1)C(C)C
InChIKey: WURMWVFVZOJZQZ-LBPRGKRZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Concentration required to inhibit 50% of cysteine protease cathepsin K of human
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 354.47, ALogP 2.73, HBA 5, HBD 2, PSA 84.5, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NNC(=O)c3cccs3)CC2)cc1
InChIKey: NYXFBGCCCBVMCR-WKILWMFISA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Human Neuropeptide Y1 receptor binding affinity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.57, ALogP 2.6, HBA 5, HBD 3, PSA 104.37, QED 0.61
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
InChIKey: UJEWTUDSLQGTOA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 362.41, ALogP 2.42, HBA 5, HBD 2, PSA 109.93, QED 0.85
Compound (SMILES): CCCC(C)CNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: HZHDVGWZIHHNFM-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect at histamine H3 receptors (in vitro) on synaptosomes of rat cerebral cortex assayed by functional H3-receptor assay.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 253.35, ALogP 2.5, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): N=C(N)c1ccc(C2=NO[C@H](CC(=O)NCCC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: LMPYZYVPWMXPEP-MERQFXBCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation induced by ADP
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 318.33, ALogP 0.44, HBA 5, HBD 4, PSA 137.86, QED 0.43
Compound (SMILES): N=C(N)c1ccc(C2=NO[C@@H](CC(=O)NCCC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: LMPYZYVPWMXPEP-RFVHGSKJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation induced by ADP
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 318.33, ALogP 0.44, HBA 5, HBD 4, PSA 137.86, QED 0.43
Compound (SMILES): O=C(O)CCNC(=O)CC1CC(CC2CCNCC2)=NO1
InChIKey: COHHRYKQZGFRPC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation induced by ADP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.36, ALogP 0.5, HBA 5, HBD 3, PSA 100.02, QED 0.64
Compound (SMILES): O=C(O)CCNC(=O)CC1CC(CCCC2CCNCC2)=NO1
InChIKey: FTHCPLFVMYSFCZ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation induced by ADP
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.41, ALogP 1.28, HBA 5, HBD 3, PSA 100.02, QED 0.59
Compound (SMILES): O=C(NNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2cccc3cccnc23)CC1)c1cccs1
InChIKey: WAMHVIYVLSKJQR-JCNLHEQBSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Human Neuropeptide Y1 receptor binding affinity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.59, ALogP 2.84, HBA 6, HBD 3, PSA 117.26, QED 0.48
Compound (SMILES): c1ccc(CN(Cc2c[nH]cn2)c2ccccc2)cc1
InChIKey: ACAVDVGFCBLNES-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 263.34, ALogP 3.62, HBA 2, HBD 1, PSA 31.92, QED 0.76
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): O=C1c2ccccc2OC=C(Cl)N1CCCCN1CCN(c2ccccn2)CC1
InChIKey: XIOIYDRBYJBMKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor of rat hippocampus with [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 412.92, ALogP 3.56, HBA 5, HBD 0, PSA 48.91, QED 0.54
Compound (SMILES): O=C1c2ccccc2OC=C(Cl)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: MTXWTNUNMLDZTE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor of rat hippocampus with [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 413.91, ALogP 2.95, HBA 6, HBD 0, PSA 61.8, QED 0.54
Compound (SMILES): O=C(NNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Br)cc2)CC1)c1cc2ccccc2s1
InChIKey: GZNVUHWNTNBNNY-WKILWMFISA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Human Neuropeptide Y1 receptor binding affinity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 550.5, ALogP 4.21, HBA 5, HBD 3, PSA 104.37, QED 0.4
Compound (SMILES): O=C(NNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Br)cc2)CC1)c1cccs1
InChIKey: ATCOIEKDYNMHLS-HDJSIYSDSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Human Neuropeptide Y1 receptor binding affinity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.44, ALogP 3.06, HBA 5, HBD 3, PSA 104.37, QED 0.53
Compound (SMILES): C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@]2(C)C3=O)O1
InChIKey: SLHKIXGZXNYDJB-JKHABCDFSA-N
Target: NADH-ubiquinone oxidoreductase chain 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P03905
Assay: The compound was evaluated for the inhibition of NADH dehydrogenase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 408.45, ALogP 3.88, HBA 6, HBD 0, PSA 63.22, QED 0.72
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1C(C)C
InChIKey: KRSRTEWWJDPHRT-INIZCTEOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Concentration required to inhibit 50% of cysteine protease cathepsin K of human
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 408.54, ALogP 3.94, HBA 6, HBD 2, PSA 102.32, QED 0.54
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1CC
InChIKey: VNRABGXFPXVNIF-HNNXBMFYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Concentration required to inhibit 50% of cysteine protease cathepsin K of human
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 394.52, ALogP 3.38, HBA 6, HBD 2, PSA 102.32, QED 0.56
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NNC(=O)c3cc4ccccc4s3)CC2)c(C(C)C)c1
InChIKey: DLDHYELLPAFYID-YHBQERECSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Human Neuropeptide Y1 receptor binding affinity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 597.85, ALogP 6.82, HBA 5, HBD 3, PSA 104.37, QED 0.24
Compound (SMILES): CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[I-].[I-]
InChIKey: XJMOSONTPMZWPB-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE-induced beta amyloid peptide(1-40) aggregation by thioflavin T-based fluorometric assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 414.6, ALogP 4.99, HBA 2, HBD 2, PSA 55.92, QED 0.19
Compound (SMILES): O=C(O)CCC1CC(c2ccc(OCC3CCNCC3)cc2)=NO1
InChIKey: XRAIJRDBBSUIAG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation induced by ADP
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 332.4, ALogP 2.42, HBA 5, HBD 2, PSA 80.15, QED 0.8
Compound (SMILES): CC(C)C(OC(=O)N[C@H](C(=O)C(=O)NCc1cccs1)C(C)C)C(C)C
InChIKey: GXQKARUHHFKMMD-HNNXBMFYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Concentration required to inhibit 50% of cysteine protease cathepsin K of human
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 382.53, ALogP 3.36, HBA 5, HBD 2, PSA 84.5, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)[C@]1(C)C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H](C(C)C)O4
InChIKey: LHVZXPIPXSDPAX-JKHABCDFSA-N
Target: NADH-ubiquinone oxidoreductase chain 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P03905
Assay: The compound was evaluated for the inhibition of NADH dehydrogenase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 410.47, ALogP 3.96, HBA 6, HBD 0, PSA 63.22, QED 0.76
Compound (SMILES): O=C1c2ccccc2OC=CN1CCCCN1CCN(c2ncccn2)CC1
InChIKey: ABUKAEDIXPYQSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor of rat hippocampus with [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 379.46, ALogP 2.38, HBA 6, HBD 0, PSA 61.8, QED 0.72
Compound (SMILES): O=C(O)C1CC(c2ccc(OCCC3CCNCC3)cc2)=NO1
InChIKey: BUCRNJQHAKLPNZ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation induced by ADP
Measurement: IC50 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 318.37, ALogP 2.03, HBA 5, HBD 2, PSA 80.15, QED 0.84
Compound (SMILES): O=C(O)CC1CC(c2ccc(OCC3CCNCC3)cc2)=NO1
InChIKey: UTJCVIZXVOTCDJ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation induced by ADP
Measurement: IC50 = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 318.37, ALogP 2.03, HBA 5, HBD 2, PSA 80.15, QED 0.84
Compound (SMILES): CCCCS(=O)(=O)NC(CC1CC(c2ccc(OCC3CCNCC3)cc2)=NO1)C(=O)O
InChIKey: KRUSDHIFSCLRHT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation induced by ADP
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 467.59, ALogP 2.12, HBA 7, HBD 3, PSA 126.32, QED 0.43
Compound (SMILES): CC1=C(/C=C/c2occc2/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: GEEFKEZJFGRKJY-RFJZBCCMSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of [3H]-9-cis RA binding to Retinoid X receptor RXR gamma
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 326.44, ALogP 5.86, HBA 2, HBD 1, PSA 50.44, QED 0.54
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(CCC=C(C)C)C=C2
InChIKey: UVOLYTDXHDXWJU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged PPARgamma (unknown origin) transiently expressed in HEK293T cells co-transfected with GAL4-tagged luc incubated for 6 hrs by dual luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 314.47, ALogP 6.04, HBA 2, HBD 1, PSA 29.46, QED 0.49
Compound (SMILES): O=C(O)CCNC(=O)CC1CC(CCC2CCNCC2)=NO1
InChIKey: XIWZIQNUMUQYRV-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation induced by ADP
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 311.38, ALogP 0.89, HBA 5, HBD 3, PSA 100.02, QED 0.62
Compound (SMILES): NC1CC(N)C(OC2OC(CNC(=O)c3ccc4ccc5cccc6ccc3c4c56)C(O)C(O)C2N)C(O)C1O
InChIKey: KGCPGAGFXSSPEB-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate PCV12)(HIV-1)
UniProt: P04326
Assay: Inhibition of Tat peptide binding to HIV-1 TAR RNA
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 550.61, ALogP -0.75, HBA 10, HBD 8, PSA 206.54, QED 0.15
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCCN2CCCC2)cc1
InChIKey: XZEUAXYWNKYKPL-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 457.61, ALogP 6.26, HBA 4, HBD 0, PSA 30.93, QED 0.42
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC1(C)CCC3C1C2C3(C)C
InChIKey: IGHTZQUIFGUJTG-UHFFFAOYSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Inhibition of SARS-COV-2 spike protein
Measurement: EC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 314.47, ALogP 5.43, HBA 2, HBD 1, PSA 29.46, QED 0.75
Compound (SMILES): CC1=C(/C=C/c2ccccc2/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: ZCPDAPYQPPOYPN-SSQQRFAJSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of [3H]-9-cis RA binding to Retinoid X receptor RXR gamma
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 336.48, ALogP 6.27, HBA 1, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2)CNC/C1=C\c1ccc(F)cc1
InChIKey: ASJBYMPCFLKDGD-KAVGSWPWSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta (unknown origin) using FAM-P22 as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by mobility shift assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 311.33, ALogP 3.6, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=C1c2ccccc2OC=C(Cl)N1CCCCN1CC=C(c2ccccn2)CC1
InChIKey: URMTUEWUIGOJBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor of rat hippocampus with [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 409.92, ALogP 4.52, HBA 4, HBD 0, PSA 45.67, QED 0.52
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1nncs1
InChIKey: GTAMIOQLQSUNTQ-LBPRGKRZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Concentration required to inhibit 50% of cysteine protease cathepsin K of human
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 384.5, ALogP 3.01, HBA 7, HBD 2, PSA 110.28, QED 0.6
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1nccs1
InChIKey: PFPWHWDPQPVCFI-ZDUSSCGKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Concentration required to inhibit 50% of cysteine protease cathepsin K of human
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 383.51, ALogP 3.62, HBA 6, HBD 2, PSA 97.39, QED 0.6
Compound (SMILES): CCCCCCCCCCCCCCCC(O)(CC(=O)O)CC(=O)O
InChIKey: XIMVZSLUNQIRJQ-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase from rat liver
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 358.52, ALogP 5.15, HBA 3, HBD 3, PSA 94.83, QED 0.29
Compound (SMILES): CCCCCCCCCCCCCCCCCC(O)(CC(=O)O)CC(=O)O
InChIKey: YMEXRAQNYJEAME-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase from rat liver
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 386.57, ALogP 5.93, HBA 3, HBD 3, PSA 94.83, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCCCCC(O)(CC(=O)O)CC(=O)O
InChIKey: QOHXHBONYSQTOT-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase from rat liver
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 372.55, ALogP 5.54, HBA 3, HBD 3, PSA 94.83, QED 0.26
Compound (SMILES): N#CSc1ccc2oc(C3=NCCN3)cc2c1
InChIKey: BMGBHVTUOPUVRW-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Inhibition of 3 nM [3H]clonidine binding to rat kidney membrane imidazoline receptor I-1 in presence of rauwolscine
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 243.29, ALogP 2.36, HBA 5, HBD 1, PSA 61.32, QED 0.65
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H]1CCN(C(=O)N(c2ccccc2)c2cccc(Cl)c2)[C@H](C(=O)NCCNCC(N)=O)C1
InChIKey: WNTHOKBCZNRPBB-YZNIXAGQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-substance P binding to human neurokinin-1 (hNK-1) receptor in CHO cells
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 641.26, ALogP 5.08, HBA 5, HBD 3, PSA 128.08, QED 0.21
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H]1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)NCCN(C)Cc2ccccc2OC)C1
InChIKey: PYMQWQVPOYGEIM-WNOXWKSXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-substance P binding to human neurokinin-1 (hNK-1) receptor in CHO cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 683.94, ALogP 7.49, HBA 5, HBD 1, PSA 85.43, QED 0.14
Compound (SMILES): CCCCCNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: HJLSILDITNLUKV-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect at histamine H3 receptors (in vitro) on synaptosomes of rat cerebral cortex assayed by functional H3-receptor assay.
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 239.32, ALogP 2.26, HBA 3, HBD 2, PSA 67.01, QED 0.68
Compound (SMILES): O=C(NCS(=O)(=O)O)C(CS)Cc1ccccc1
InChIKey: ZEJXUDQQYSULRE-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against enkephalinase enzyme from rat.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 289.38, ALogP 0.74, HBA 4, HBD 3, PSA 83.47, QED 0.53
Compound (SMILES): O=C(NCCS(=O)(=O)[O-])[C@@H](CS)Cc1ccccc1.[Na+]
InChIKey: JOWVPZZRBBRXJM-RFVHGSKJSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against enkephalinase enzyme from rat.
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 303.4, ALogP 0.78, HBA 4, HBD 3, PSA 83.47, QED 0.51
Compound (SMILES): CCC(C)C(NC(=O)C[C@H]1O[C@H]1[C@H](Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)O
InChIKey: PUGHLRZDKTZGIQ-YDBUICSGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease was determined
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 603.68, ALogP 1.71, HBA 7, HBD 5, PSA 193.11, QED 0.16
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H]1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)NCCN(C)Cc2ccccc2OC)C1
InChIKey: PYMQWQVPOYGEIM-GOJCVTOHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-substance P binding to human neurokinin-1 (hNK-1) receptor in CHO cells
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 683.94, ALogP 7.49, HBA 5, HBD 1, PSA 85.43, QED 0.14
Compound (SMILES): NC1=CC(=O)C(=O)c2cccnc21
InChIKey: WIPMQCOMGHCENO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 174.16, ALogP 0.15, HBA 4, HBD 1, PSA 73.05, QED 0.57
Compound (SMILES): CN1CCc2cc(O)cc3c2C1Cc1ccccc1O3
InChIKey: BBDMAMMSMIPUOS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding Affinity was determined against Dopamine receptor D1 in rat striatal membranes using [3H]- SCH 23390 radioligand.
Measurement: Ki = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 267.33, ALogP 3.27, HBA 3, HBD 1, PSA 32.7, QED 0.79
Compound (SMILES): O=C(C(CS)Cc1ccccc1)N(CCS(=O)(=O)[O-])C1CC1.[Na+]
InChIKey: BBOCBSBEBVPBRZ-UHFFFAOYSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against enkephalinase enzyme from rat.
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 343.47, ALogP 1.65, HBA 4, HBD 2, PSA 74.68, QED 0.56
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H]1CCN(C(=O)N(c2ccccc2)c2cccc(Cl)c2)[C@H](C(=O)NCCN(CC(N)=O)C(=O)OCc2ccccc2)C1
InChIKey: DGQXYBVOJPZERV-WNOXWKSXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-substance P binding to human neurokinin-1 (hNK-1) receptor in CHO cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 775.39, ALogP 7.13, HBA 6, HBD 2, PSA 145.59, QED 0.12
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)[O-])cc1)C(CS)Cc1ccccc1.[Na+]
InChIKey: OSLVQLLQHZFQGI-UHFFFAOYSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against enkephalinase enzyme from rat.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 351.45, ALogP 2.66, HBA 4, HBD 3, PSA 83.47, QED 0.55
Compound (SMILES): Cc1ccc(CC(CS)C(=O)NCCS(=O)(=O)[O-])cc1.[Na+]
InChIKey: XJOSCIPSFQZSNQ-UHFFFAOYSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against enkephalinase enzyme from rat.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 317.43, ALogP 1.09, HBA 4, HBD 3, PSA 83.47, QED 0.52
Compound (SMILES): CC(C)CCNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: BOZVDALWPMRDJF-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect at histamine H3 receptors (in vitro) on synaptosomes of rat cerebral cortex assayed by functional H3-receptor assay.
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 239.32, ALogP 2.11, HBA 3, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): CC(C)C(NC(=O)C[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)C
InChIKey: GBYCHLWJCGXUHJ-ZZPVEOHXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease was determined
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 587.72, ALogP 2.89, HBA 6, HBD 4, PSA 155.81, QED 0.21
Compound (SMILES): COC(=O)[C@H](c1ccc(OC)cc1)[C@H]1CCCCN1
InChIKey: FCAMCDYOMMHOJE-ZIAGYGMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 263.34, ALogP 2.09, HBA 4, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): CCCCCCCCCCC(O)(CC(=O)O)CC(=O)O
InChIKey: NPQGZHYAXAOWQE-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase from rat liver
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 288.38, ALogP 3.2, HBA 3, HBD 3, PSA 94.83, QED 0.45
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H]1CCN(C(=O)N(c2ccccc2)c2cccc(Cl)c2)[C@H](C(=O)O)C1
InChIKey: PLFQYVHLSBEAJT-HOFKKMOUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-substance P binding to human neurokinin-1 (hNK-1) receptor in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 542.12, ALogP 6.97, HBA 3, HBD 1, PSA 81.16, QED 0.29
Compound (SMILES): CC(NC(=O)C(CS)Cc1ccccc1)S(=O)(=O)[O-].[Na+]
InChIKey: YJBNIOFGBJQKHK-UHFFFAOYSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against enkephalinase enzyme from rat.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 303.4, ALogP 1.13, HBA 4, HBD 3, PSA 83.47, QED 0.54
Compound (SMILES): O=C(O)CC1CC(c2ccc(OCCC3CCNCC3)cc2)=NO1
InChIKey: WLLIIQXAXPGRSL-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation induced by ADP
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 332.4, ALogP 2.42, HBA 5, HBD 2, PSA 80.15, QED 0.8
Compound (SMILES): COS(=O)(=O)[O-].Cc1ccc2c(c1)-c1c3c(cc(C)cc3c3cc(C)ccc3[n+]1C)N2C
InChIKey: ZLHWPZKMWRIARZ-UHFFFAOYSA-M
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity using TRAP assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 339.46, ALogP 5.49, HBA 1, HBD 0, PSA 7.12, QED 0.3
Compound (SMILES): O=C(O)CCC1CC(c2ccc(OCCC3CCNCC3)cc2)=NO1
InChIKey: LJTAEGANPRMDLY-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation induced by ADP
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 346.43, ALogP 2.81, HBA 5, HBD 2, PSA 80.15, QED 0.76
Compound (SMILES): CCC[C@@H](C)NC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: PMYHTAALPQZLPL-DKMXUPDOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect at histamine H3 receptors (in vitro) on synaptosomes of rat cerebral cortex assayed by functional H3-receptor assay.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 239.32, ALogP 2.26, HBA 3, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1cc2ccccc2cn1
InChIKey: QPWFCJPPURFKCD-IBGZPJMESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Concentration required to inhibit 50% of cysteine protease cathepsin K of human
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 427.55, ALogP 4.71, HBA 5, HBD 2, PSA 97.39, QED 0.54
Compound (SMILES): Nc1[nH]nc2ccc(CN3C(=O)N(Cc4ccccc4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12
InChIKey: NTWKGLJNQAZSHF-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-Protease was determined
Measurement: Ki = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 561.69, ALogP 4.53, HBA 5, HBD 4, PSA 118.71, QED 0.22
Compound (SMILES): O=C(Nc1ccccc1S(=O)(=O)[O-])C(CS)Cc1ccccc1.[Na+]
InChIKey: WOQFDKYNQSAFPG-UHFFFAOYSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against enkephalinase enzyme from rat.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 351.45, ALogP 2.66, HBA 4, HBD 3, PSA 83.47, QED 0.55
Compound (SMILES): COS(=O)(=O)[O-].Cc1cc2c3c([n+](C)c4ccc(Cl)cc4c3c1)-c1cc(Cl)ccc1N2C
InChIKey: FZVPNQLJDVEYGE-UHFFFAOYSA-M
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity using TRAP assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 380.3, ALogP 6.18, HBA 1, HBD 0, PSA 7.12, QED 0.26
Compound (SMILES): COc1ccc2c(c1)c1c3c(c4c5ccccc5n(C)c4c1n2CCCC#N)C(=O)NC3=O
InChIKey: RMOMQQHEVARJNN-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00516
Assay: Tested for inhibition of cGMP-dependent protein kinase from bovine lung
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 436.47, ALogP 4.64, HBA 6, HBD 1, PSA 89.05, QED 0.33
Compound (SMILES): COS(=O)(=O)[O-].Cc1cc2c3c([n+](C)c4ccccc4c3c1)-c1ccccc1N2C
InChIKey: WWVVNCOSIYUXGM-UHFFFAOYSA-M
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity using TRAP assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 311.41, ALogP 4.87, HBA 1, HBD 0, PSA 7.12, QED 0.33
Compound (SMILES): CC[C@@H](C)N(C[C@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)[C@H](C)CC
InChIKey: YNGZJSALRCLELM-YKCBXCCJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]dihydromorphine (1 nM) binding to mu opioid receptor of rat brain homogenate
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 380.96, ALogP 4.09, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): CC[C@@H](C)N(C[C@@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)[C@H](C)CC
InChIKey: YNGZJSALRCLELM-YAJHFMINSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]dihydromorphine (1 nM) binding to mu opioid receptor of rat brain homogenate
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 380.96, ALogP 4.09, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): CN1c2ccccc2-c2c3c1cccc3c1ccccc1[n+]2C.[I-]
InChIKey: RWOFOZFKJKUHOC-UHFFFAOYSA-M
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity using TRAP assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 297.38, ALogP 4.57, HBA 1, HBD 0, PSA 7.12, QED 0.34
Compound (SMILES): COc1ccc2c(c1)c1c3c(c4c5cc(OC)ccc5n(CCC#N)c4c1n2C)C(=O)NC3=O
InChIKey: KDSNLSHGOJHLPI-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Tested for inhibition of Myosin light chain kinase from chicken gizzard
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 452.47, ALogP 4.25, HBA 7, HBD 1, PSA 98.28, QED 0.41
Compound (SMILES): COc1ccc2c(c1)c1c3c(c4c5ccccc5n(C)c4c1n2CCC#N)C(=O)NC3=O
InChIKey: ZVNYZPSVRMHUSE-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00516
Assay: Tested for inhibition of cGMP-dependent protein kinase from bovine lung
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 422.44, ALogP 4.25, HBA 6, HBD 1, PSA 89.05, QED 0.44
Compound (SMILES): CCCCCN(CCCCC)C(=O)C(CCC(=O)N1CCCC1)NC(=O)Nc1ccc(Cl)cc1
InChIKey: VJHDZLBKGPSGON-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]- CCK-33 to rat pancreas
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 493.09, ALogP 5.44, HBA 3, HBD 2, PSA 81.75, QED 0.34
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)NCc1cccs1
InChIKey: LSAGAYCJHAMUPG-INIZCTEOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Concentration required to inhibit 50% of cysteine protease cathepsin K of human
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 396.55, ALogP 3.9, HBA 5, HBD 2, PSA 84.5, QED 0.56
Compound (SMILES): Cn1c2ccc(O)cc2c2c3c(c4c5cc(O)ccc5n(CCC#N)c4c21)CNC3=O
InChIKey: DQIAGGKYNXANEY-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Tested for inhibition of Myosin light chain kinase from chicken gizzard
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 410.43, ALogP 4.01, HBA 6, HBD 3, PSA 103.21, QED 0.41
Compound (SMILES): COc1ccc2c(c1)c1c3c(c4c5ccccc5n(CCC#N)c4c1n2C)C(=O)NC3=O
InChIKey: PEOZZOXITWVDCH-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Tested for inhibition of Myosin light chain kinase from chicken gizzard
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 422.44, ALogP 4.25, HBA 6, HBD 1, PSA 89.05, QED 0.44
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)SCCC2O
InChIKey: QUBSMEXIPLOOMC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition against purified human erythrocyte carbonic anhydrase II was determined (acetozolamide used as control.)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 251.35, ALogP 0.92, HBA 5, HBD 2, PSA 80.39, QED 0.78
Compound (SMILES): COS(=O)(=O)[O-].Cc1cc2c3c([n+](C)c4ccc(F)cc4c3c1)-c1cc(F)ccc1N2C
InChIKey: VRWGYMXWYZBBGF-UHFFFAOYSA-M
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity using TRAP assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 347.39, ALogP 5.15, HBA 1, HBD 0, PSA 7.12, QED 0.32
Compound (SMILES): CCN1c2ccccc2-c2c3c1cc(C)cc3c1ccccc1[n+]2CC.[I-]
InChIKey: OMKXWSOWHPKTJX-UHFFFAOYSA-M
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity using TRAP assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 339.46, ALogP 5.75, HBA 1, HBD 0, PSA 7.12, QED 0.33
Compound (SMILES): CCCCN1C(=O)N(Cc2ccc3[nH]nc(N)c3c2)[C@H](Cc2ccc(CC)cc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccc(CC)cc1
InChIKey: AYFXUKGPCFAPOC-FYZVQMPESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-Protease was determined
Measurement: Ki = 0.094 nM (pChEMBL 10.029999732971191)
Descriptors: MW 583.78, ALogP 5.25, HBA 5, HBD 4, PSA 118.71, QED 0.19
Compound (SMILES): Cc1ccc(/C=C/C(=O)NCCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cn1
InChIKey: DVYCNKDRINREMB-WUKNDPDISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase in guinea pig leukocyte
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 468.65, ALogP 4.71, HBA 4, HBD 1, PSA 48.47, QED 0.35
Compound (SMILES): COc1ccc2[nH]c3c(c4c(c5c6cc(OC)ccc6n(CCCN(C)C)c35)CNC4=O)c2c1
InChIKey: TZAHMEHTLQVSPK-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Tested for inhibition of Myosin light chain kinase from chicken gizzard
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 456.55, ALogP 4.64, HBA 5, HBD 2, PSA 71.52, QED 0.39
Compound (SMILES): CC[C@H](C)N(C[C@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)[C@@H](C)CC
InChIKey: YNGZJSALRCLELM-FVCZOJIISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]dihydromorphine (1 nM) binding to mu opioid receptor of rat brain homogenate
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 380.96, ALogP 4.09, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): CCCCCN(CCCCC)C(=O)C(CCC(=O)OCc1ccccc1)NC(=O)Nc1ccc(Cl)cc1
InChIKey: MZWIKTNSIAYTJX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]- CCK-33 to rat pancreas
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 530.11, ALogP 6.56, HBA 4, HBD 2, PSA 87.74, QED 0.19
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CCC2=O
InChIKey: BGNCCUHEGHNNAP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition against purified human erythrocyte carbonic anhydrase II was determined (acetozolamide used as control.)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 281.34, ALogP -0.24, HBA 6, HBD 1, PSA 111.37, QED 0.76
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)C(=O)NC3=O
InChIKey: KFLRQWPBYVKYGU-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00516
Assay: Tested for inhibition of cGMP-dependent protein kinase from bovine lung
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 392.42, ALogP 4.24, HBA 5, HBD 1, PSA 79.82, QED 0.46
Compound (SMILES): COc1ccc2c(c1)c1c3c(c4c5ccccc5n(C)c4c1n2CC(O)CN(C)C)C(=O)NC3
InChIKey: XIXAQIBBURNBNH-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00516
Assay: Tested for inhibition of cGMP-dependent protein kinase from bovine lung
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 456.55, ALogP 3.61, HBA 6, HBD 2, PSA 71.66, QED 0.42
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)C(O)CCS2(=O)=O
InChIKey: LNVGTRNKWNAINT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition against purified human erythrocyte carbonic anhydrase II was determined (acetozolamide used as control.)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 283.35, ALogP -0.39, HBA 6, HBD 2, PSA 114.53, QED 0.73
Compound (SMILES): CC[C@H](C)N(C[C@@H](O)[C@H]1CCC(=O)N1Cc1ccccc1Cl)[C@@H](C)CC
InChIKey: YNGZJSALRCLELM-XAMWDVODSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]dihydromorphine (1 nM) binding to mu opioid receptor of rat brain homogenate
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 380.96, ALogP 4.09, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): CC[C@@H](C)N(C[C@H](O)[C@H]1CCC(=O)N1Cc1ccccc1Cl)[C@H](C)CC
InChIKey: YNGZJSALRCLELM-SMOSDQRPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]dihydromorphine (1 nM) binding to mu opioid receptor of rat brain homogenate
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 380.96, ALogP 4.09, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): CC[C@@H](C)N(C[C@@H](O)[C@H]1CCC(=O)N1Cc1ccccc1Cl)[C@H](C)CC
InChIKey: YNGZJSALRCLELM-XNFNUYLZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]dihydromorphine (1 nM) binding to mu opioid receptor of rat brain homogenate
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 380.96, ALogP 4.09, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): CC[C@@H](C)N(C[C@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)[C@@H](C)CC
InChIKey: YNGZJSALRCLELM-JSJNYSNDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]dihydromorphine (1 nM) binding to mu opioid receptor of rat brain homogenate
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 380.96, ALogP 4.09, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)cnn(Cc3ccccc3)c2=O)cn1
InChIKey: HWLOTFLJLWOMHZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 431.52, ALogP 3.73, HBA 6, HBD 0, PSA 81.92, QED 0.48
Compound (SMILES): CN(C)CCCn1c2ccc(O)cc2c2c3c(c4c5cc(O)ccc5[nH]c4c21)C(=O)NC3
InChIKey: DHQLGAWFRCPBAU-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Tested for inhibition of Myosin light chain kinase from chicken gizzard
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 428.49, ALogP 4.04, HBA 5, HBD 4, PSA 93.52, QED 0.35
Compound (SMILES): COc1ccc2c(c1)c1c3c(c4c5ccccc5n(C)c4c1n2CC(O)CN(C)C)C(=O)NC3=O
InChIKey: NYBAPNLYWRMTJL-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00516
Assay: Tested for inhibition of cGMP-dependent protein kinase from bovine lung
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 470.53, ALogP 3.25, HBA 7, HBD 2, PSA 88.73, QED 0.39
Compound (SMILES): CN(C)CC(O)Cn1c2ccccc2c2c3c(c4c5ccccc5n(C)c4c21)C(=O)NC3=O
InChIKey: QSOFUTFSQFZCHZ-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00516
Assay: Tested for inhibition of cGMP-dependent protein kinase from bovine lung
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 440.5, ALogP 3.25, HBA 6, HBD 2, PSA 79.5, QED 0.42
Compound (SMILES): CN(C)CC(O)Cn1c2ccccc2c2c3c(c4c5ccccc5n(C)c4c21)C(=O)NC3
InChIKey: VKOHANATKXXKCN-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00516
Assay: Tested for inhibition of cGMP-dependent protein kinase from bovine lung
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 426.52, ALogP 3.61, HBA 5, HBD 2, PSA 62.43, QED 0.46
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1[nH]ncc1Br
InChIKey: RQWBXZAZFXTBER-ZDUSSCGKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Concentration required to inhibit 50% of cysteine protease cathepsin K of human
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 445.36, ALogP 3.65, HBA 5, HBD 3, PSA 113.18, QED 0.48
Compound (SMILES): CC[C@@H](C)N(C[C@@H](O)[C@H]1CCC(=O)N1Cc1ccccc1Cl)[C@@H](C)CC
InChIKey: YNGZJSALRCLELM-WOUAJJJCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]dihydromorphine (1 nM) binding to mu opioid receptor of rat brain homogenate
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 380.96, ALogP 4.09, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): CC[C@@H](C)N(C[C@H](O)[C@H]1CCC(=O)N1Cc1ccccc1Cl)[C@@H](C)CC
InChIKey: YNGZJSALRCLELM-GJJHYRHESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]dihydromorphine (1 nM) binding to mu opioid receptor of rat brain homogenate
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 380.96, ALogP 4.09, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): CCCN(CCC)C(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)c1cc2ccccc2[nH]1
InChIKey: WEXKAPNOTMKOCB-QHCPKHFHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]- CCK-33 to rat pancreas
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 463.58, ALogP 4.44, HBA 4, HBD 2, PSA 91.5, QED 0.39