lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]sc2ccccc12
InChIKey: DMSMPAJRVJJAGA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 151.19, ALogP 1.59, HBA 2, HBD 1, PSA 32.86, QED 0.61
Compound (SMILES): c1ccc2c(c1)ccc1ccccc12
InChIKey: YNPNZTXNASCQKK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 178.23, ALogP 3.99, HBA 0, HBD 0, PSA 0, QED 0.46
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1
InChIKey: PFGVNLZDWRZPJW-OPAMFIHVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 0.682 nM (pChEMBL 9.170000076293945)
Descriptors: MW 446.51, ALogP 2.42, HBA 5, HBD 3, PSA 132.21, QED 0.16
Compound (SMILES): C=CCC1=C[C@@]2(OC)C(=CC1=O)O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C
InChIKey: VDYACOATPFOZIO-UBWHGVKJSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitor concentration required to block 50% of the specific [3H]PAF binding, obtained as natural product.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 356.42, ALogP 3.77, HBA 5, HBD 0, PSA 53.99, QED 0.73
Compound (SMILES): NCC1c2ccccc2Cc2ccccc21
InChIKey: GEICAQNIOJFRQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells using [3H]ketanserin
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 209.29, ALogP 2.68, HBA 1, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): COCC(COC)Nc1nc(C)nc2c(-c3ccc(Cl)cc3Cl)c(C)nn12
InChIKey: MDWRPTOUDPFXKK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]ovine-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 410.31, ALogP 3.79, HBA 7, HBD 1, PSA 73.57, QED 0.64
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1Cl
InChIKey: KNADXBVKFAUMCR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 434.2, ALogP 6.77, HBA 4, HBD 1, PSA 41.05, QED 0.52
Compound (SMILES): CC[C@@H](CO)NCCN[C@@H](CC)CO
InChIKey: AEUTYOVWOVBAKS-UWVGGRQHSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity towards human CRHR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 204.31, ALogP -0.29, HBA 4, HBD 4, PSA 64.52, QED 0.39
Compound (SMILES): CO/N=C1\CN2CC[C@@H](c3ccc(Cl)cc3)C1C2
InChIKey: UXYPLFVCIANMBF-YYLCCNLOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA binding to dopamine transporter of rat brain synaptosomes
Measurement: Ki = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 264.76, ALogP 2.76, HBA 3, HBD 0, PSA 24.83, QED 0.77
Compound (SMILES): CN(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: JFMVGTHZMQOEEU-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 68100 nM (pChEMBL 4.170000076293945)
Descriptors: MW 282.34, ALogP 2.39, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): COc1c2ccoc2cc2oc(C)cc(=O)c12
InChIKey: NZVQLVGOZRELTG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 230.22, ALogP 2.86, HBA 4, HBD 0, PSA 52.58, QED 0.64
Compound (SMILES): COc1c2occc2c(OC)c2c(=O)cc(C)oc12
InChIKey: HSMPDPBYAYSOBC-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 expressed in HEK293 cells using 7-ethoxyresorufin substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay relative to control
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 260.24, ALogP 2.86, HBA 5, HBD 0, PSA 61.81, QED 0.71
Compound (SMILES): Cc1nc(N)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1
InChIKey: DYTKVFHLKPDNRW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Selective inhibition of protein kinase PIk1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 328.36, ALogP 3.14, HBA 8, HBD 2, PSA 119.86, QED 0.56
Compound (SMILES): ClC(Cl)(Cl)Cl
InChIKey: VZGDMQKNWNREIO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 153.82, ALogP 2.55, HBA 0, HBD 0, PSA 0, QED 0.47
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1
InChIKey: AXAQVNRYNMCZCK-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 342.38, ALogP 3.6, HBA 8, HBD 2, PSA 105.87, QED 0.54
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)N[C@@H](CCN)C(N)=O)N[N+](=O)[O-]
InChIKey: KUZKVXUOMSVPOA-BQBZGAKWSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 318.34, ALogP -3.28, HBA 7, HBD 7, PSA 215.28, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)C(C)C
InChIKey: GCYXWQUSHADNBF-AAEALURTSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at full length human GLP1R expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 3355.72
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@](C)(Cc1ccccc1)C(=O)NCCCCCCCNC(N)=O
InChIKey: BYVRLIUFCGUMSP-XYFQYJLHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Inhibitory activity against cloned human Tachykinin receptor 3 in CHO cells labeled with [125I][MePhe7]-NKB
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 581.76, ALogP 3.98, HBA 5, HBD 5, PSA 151.65, QED 0.19
Compound (SMILES): CCC1=C(C(C)C)/C(=C/C(C)=C\C=C/C(C)=C/C(=O)O)CCC1
InChIKey: OZUIXDDSOLQKNK-YOQJXIMRSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P22605
Assay: Transcriptional activation in CV-1 cells expressing retinoid A receptor RAR beta
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 314.47, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cccc(C(N)=O)c2)cc1
InChIKey: BFGLBNDSHKPMMN-WAIKUNEKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against human trypsin
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 472.55, ALogP 2.89, HBA 5, HBD 4, PSA 148.36, QED 0.21
Compound (SMILES): CC(C)[C@H](OC(=O)N[C@](C)(Cc1cccc(F)c1F)C(=O)NCCCCCCCNC(N)=O)c1ccccc1
InChIKey: IWEYVTFOHKCWJN-ABYGYWHVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Compound was tested for binding affinity towards Tachykinin receptor 2 binding sites in membranes prepared from hamster urinary bladder using [125I]neurokinin A as radioligand
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 546.66, ALogP 5.12, HBA 4, HBD 4, PSA 122.55, QED 0.23
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@]1(O)Cc1c([nH]c2ccccc12)C3
InChIKey: NVKFKYFEFLFZKJ-AGILITTLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U50488 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 3160 nM (pChEMBL 5.5)
Descriptors: MW 390.48, ALogP 2.91, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-WIYYLYMNSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): Clc1ccc(CN/C(=N\C2CCCCC2)SCCCc2c[nH]cn2)cc1
InChIKey: DOPOFWDDERLSPU-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor T5.42A mutant expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 390.98, ALogP 5.21, HBA 3, HBD 2, PSA 53.07, QED 0.39
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2
InChIKey: XMOCLSLCDHWDHP-IUODEOHRSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Inhibition of RAD52 (unknown origin) assessed as effect on RAD52-mediated annealing of complementary oligonucleotides using T-28 ssDNA substrate by FRET assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 306.27, ALogP 1.25, HBA 7, HBD 6, PSA 130.61, QED 0.44
Compound (SMILES): CO/N=C1\CN2CC[C@H](c3ccc(Cl)cc3)C1C2
InChIKey: UXYPLFVCIANMBF-CMWRLFAESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA binding to dopamine transporter of rat brain synaptosomes
Measurement: Ki = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 264.76, ALogP 2.76, HBA 3, HBD 0, PSA 24.83, QED 0.77
Compound (SMILES): CN1CCN([C@H]2CC[C@@H](n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: FDVSOQRNTAPCHB-ZRZAMGCNSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of human Tyrosine-protein kinase CSK
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 482.63, ALogP 5.2, HBA 7, HBD 1, PSA 72.44, QED 0.42
Compound (SMILES): C[N+](C)(C)CC#CCN1CCCC1=O
InChIKey: CANZROMYQDHYHR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 195.29, ALogP 0.32, HBA 1, HBD 0, PSA 20.31, QED 0.46
Compound (SMILES): CN1CCN([C@H]2CC[C@H](n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: FDVSOQRNTAPCHB-YHBQERECSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of human Csk tyrosine kinase
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 482.63, ALogP 5.2, HBA 7, HBD 1, PSA 72.44, QED 0.42
Compound (SMILES): Cc1csc(-c2cc(-c3ccncc3)c3n(c2=O)CCCc2ccncc2-3)n1
InChIKey: SRAWBNFSMIHBEM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16445
Assay: Displacement of [3H]Ro-151788 from human GABA-A receptor alpha6 subunit expressed in L(tk) cells
Measurement: Ki = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 386.48, ALogP 4.35, HBA 6, HBD 0, PSA 60.67, QED 0.51
Compound (SMILES): COC(=O)C1CN(C)CCC1c1ccc(Cl)cc1
InChIKey: GDFVYUDIAQQDTA-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake by the norepinephrine transporter from rat synaptosomal nerve endings by using [3H]NE as radioligand
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 267.76, ALogP 2.55, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)/C=C/C(=O)O)cc1
InChIKey: VNJMEFZKYZHWEO-VOTSOKGWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 190.2, ALogP 1.82, HBA 2, HBD 1, PSA 54.37, QED 0.58
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChIKey: HPNSFSBZBAHARI-RUDMXATFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 using inosine 5'-monophosphate as substrate by spectrophotometry
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 320.34, ALogP 2.73, HBA 5, HBD 2, PSA 93.06, QED 0.62
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-WBBXYVSWSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P22605
Assay: Inhibition of binding to retinoid A receptor RAR beta
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CCC1=C(C(C)C)/C(=C/C(C)=C/C=C/C(C)=C\C(=O)O)CCC1
InChIKey: OZUIXDDSOLQKNK-KTBBHIKBSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P22605
Assay: Transcriptional activation in CV-1 cells expressing retinoid A receptor RAR beta
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 314.47, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): CC(=C/C=C\C(C)=C\C(=O)O)/C=C1\CCCc2ccccc21
InChIKey: PPGNMFUMZSAZCW-BVTSRZRCSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P22605
Assay: Transcriptional activation in CV-1 cells expressing retinoid A receptor RAR beta
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 294.39, ALogP 4.94, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): CC(=C/C(=O)O)/C=C/C=C(C)/C=C1\CCCc2ccccc21
InChIKey: PPGNMFUMZSAZCW-TXBLCUFMSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P22605
Assay: Transcriptional activation in CV-1 cells expressing retinoid A receptor RAR beta
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 294.39, ALogP 4.94, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): CC(=C\C=C\C(C)=C\C(=O)O)/C=C1\CCCc2ccccc21
InChIKey: PPGNMFUMZSAZCW-FRCHHHHOSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P22605
Assay: Transcriptional activation in CV-1 cells expressing retinoid A receptor RAR beta
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 294.39, ALogP 4.94, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): CCC1=C(C(C)C)/C(=C/C(C)=C/C=C/C(C)=C/C(=O)O)CCC1
InChIKey: OZUIXDDSOLQKNK-WXVUQSRRSA-N
Target: Cellular retinoic acid-binding protein 1 (SINGLE PROTEIN), Gallus gallus
UniProt: P40220
Assay: Inhibition of binding to chick skin Cytoplasmic retinoic acid binding protein
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 314.47, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): C[C@H]1c2c([nH]c3ccccc23)[C@@H]2Oc3c(O)ccc4c3C23CCN(C)C(C4)C13
InChIKey: BKKGVUYVPORNKS-GAQQVJAQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for kappa opioid receptor by displacing U-69,593 was determined in [35S]GTP gamma-S binding assay
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 372.47, ALogP 4.24, HBA 3, HBD 2, PSA 48.49, QED 0.62
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4CC4C(C2)N(C)CCC341
InChIKey: JUUYNFHQKQIBCF-QDPSRHSWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for kappa opioid receptor by displacing U-69,593 was determined in [35S]-GTP gamma-S binding assay; Inactive
Measurement: Ki > 350 nM (pChEMBL 6.455999851226807)
Descriptors: MW 372.47, ALogP 3.98, HBA 3, HBD 1, PSA 37.49, QED 0.7
Compound (SMILES): Cc1cccc(C(=O)NCN2CCN(c3ccccc3C#N)CC2)c1
InChIKey: DNULYRGWTFLJQL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2L receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 334.42, ALogP 2.38, HBA 4, HBD 1, PSA 59.37, QED 0.93
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4[C@H](C)C4C(C2)N(C)CCC341
InChIKey: CQDVKAKVXRIKJR-MHWYGFRSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for kappa opioid receptor by displacing U-69,593 was determined in [35S]-GTP gamma-S binding assay; Inactive
Measurement: Ki > 350 nM (pChEMBL 6.455999851226807)
Descriptors: MW 386.5, ALogP 4.54, HBA 3, HBD 1, PSA 37.49, QED 0.67
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: VJJPUSNTGOMMGY-MRVIYFEKSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human recombinant topoisomerase 2 by decatenation assay
Measurement: IC50 = 92900 nM (pChEMBL 4.03000020980835)
Descriptors: MW 588.56, ALogP 1.34, HBA 13, HBD 3, PSA 160.83, QED 0.43
Compound (SMILES): CCCC[C@H]1c2c([nH]c3ccccc23)[C@@H]2Oc3c(OC)ccc4c3C23CCN(C)C(C4)C13
InChIKey: RJLOZLWGWXBUEL-QPQQZKPTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for kappa opioid receptor by displacing U-69,593 was determined in [35S]-GTP gamma-S binding assay; Inactive
Measurement: Ki > 350 nM (pChEMBL 6.455999851226807)
Descriptors: MW 428.58, ALogP 5.71, HBA 3, HBD 1, PSA 37.49, QED 0.58
Compound (SMILES): COCc1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
InChIKey: FXIDXTIMKAEBGY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity to human recombinant GABA alpha-5-beta-3-gamma-2 receptor
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 291.74, ALogP 2.26, HBA 4, HBD 0, PSA 47.36, QED 0.85
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1c([nH]c2ccccc12)C3
InChIKey: ZCFDNOOYINVEBV-OSADXMDESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Ability to inhibit GTP-gamma-S binding to Opioid receptor kappa 1 of guinea pig caudate
Measurement: Ki > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 414.55, ALogP 4.58, HBA 3, HBD 2, PSA 48.49, QED 0.66
Compound (SMILES): CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O
InChIKey: OIRFJRBSRORBCM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 570.93, ALogP 3.74, HBA 2, HBD 2, PSA 63.32, QED 0.43
Compound (SMILES): Oc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: ODMDLCWSMSFWCW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 227.29, ALogP 3.67, HBA 3, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)CC2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3CCC[C@H](C[C@@H]4CCO[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3
InChIKey: RSTWARDIGORXQU-VKPYBGPASA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Displacement of [3H]PDBu from protein kinase C delta C1b domain
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 738.91, ALogP 4.71, HBA 13, HBD 3, PSA 176.51, QED 0.1
Compound (SMILES): CC1=NCCc2c1[nH]c1ccccc21
InChIKey: CWOYLIJQLSNRRN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards 5-HT5A receptor
Measurement: Ki = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 184.24, ALogP 2.53, HBA 1, HBD 1, PSA 28.15, QED 0.65
Compound (SMILES): CN1CCN([C@H]2CC[C@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: RLVCBYBGVBOVFV-HZCBDIJESA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 kinase
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 483.62, ALogP 4.6, HBA 8, HBD 1, PSA 85.33, QED 0.44
Compound (SMILES): CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)CC2C[C@H]([C@@H](C)O)OC(=O)C[C@@H](O)C[C@@H]3CCC[C@H](C[C@@H]4CCO[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3
InChIKey: RSTWARDIGORXQU-JAGFQYIRSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Displacement of [3H]PDBu from protein kinase C delta C1b domain
Measurement: Ki = 64.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 738.91, ALogP 4.71, HBA 13, HBD 3, PSA 176.51, QED 0.1
Compound (SMILES): CC(C)C1=Cc2ccc3c(c2C(=O)C1=O)CCCC3(C)C
InChIKey: FEFAIBOZOKSLJR-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using N-alpha-benzoyl-L-arginine-pnitroanilide as substrate after 5 mins
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 282.38, ALogP 4.11, HBA 2, HBD 0, PSA 34.14, QED 0.73
Compound (SMILES): CCCC[C@H]1c2c([nH]c3ccccc23)[C@@H]2Oc3c(O)ccc4c3C23CCN(C)C(C4)C13
InChIKey: YLFVOHQBMMEFKC-MWKAYASPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for kappa opioid receptor by displacing U-69,593 was determined in [35S]GTP gamma-S binding assay
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 414.55, ALogP 5.41, HBA 3, HBD 2, PSA 48.49, QED 0.6
Compound (SMILES): CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)CC2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)CCO[C@H](C(C)(C)C)C[C@@H]3CCO[C@H](/C=C/C(C)(C)[C@]1(O)O2)O3
InChIKey: BJNQKVADRDIKFO-GTFOYZODSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Displacement of [3H]PDBu from protein kinase C delta C1b domain
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 754.95, ALogP 5.21, HBA 13, HBD 3, PSA 176.51, QED 0.09
Compound (SMILES): O=c1[nH]c2ccccc2c2ccccc12
InChIKey: RZFVLEJOHSLEFR-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 67455.5 nM (pChEMBL 4.170000076293945)
Descriptors: MW 195.22, ALogP 2.68, HBA 1, HBD 1, PSA 32.86, QED 0.55
Compound (SMILES): CCOc1ccccc1C(=O)N[C@]1(OC)C(=O)N2C(C(=O)OCc3ccc(C(=O)O)cc3)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: VUEVZBHUKRORBJ-IAPPQJPRSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration was measured against elastase
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 624.63, ALogP 1.37, HBA 13, HBD 2, PSA 184.3, QED 0.13
Compound (SMILES): Cc1ccc(N2C(=O)N(c3ccc(C)cc3)C2=O)cc1
InChIKey: AZZFGWWOGRBVOV-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was evaluated for its inhibitory activity against bovine pancreatic trypsin
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 266.3, ALogP 3.87, HBA 2, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2o1
InChIKey: NYQWECLBSROSIH-YHBQERECSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase activity with 1 mM ATP and biotinylated lck peptide
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 580.69, ALogP 4.81, HBA 10, HBD 2, PSA 127.57, QED 0.29
Compound (SMILES): C#CCNCc1cc2cc(OCc3ccccc3)ccc2[nH]1
InChIKey: YFPNAYXYKXAKJC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against Monoamine oxidase A
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 290.37, ALogP 3.47, HBA 2, HBD 2, PSA 37.05, QED 0.54
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCC1
InChIKey: FMETVQKSDIOGPX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of Csk tyrosine kinase
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 370.46, ALogP 5.59, HBA 5, HBD 1, PSA 65.96, QED 0.51
Compound (SMILES): COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
InChIKey: HYFHYPWGAURHIV-JFIAXGOJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 545.63, ALogP 2.58, HBA 10, HBD 2, PSA 123.99, QED 0.45
Compound (SMILES): O=CN/C=C/c1cc(O)ccc1O
InChIKey: SIHZWGODIRRSRA-ONEGZZNKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 179.18, ALogP 0.81, HBA 3, HBD 3, PSA 69.56, QED 0.47
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
InChIKey: YBHILYKTIRIUTE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of N-terminal GST-tagged recombinant human AKR1C2 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells assessed as reduction in NADPH production using S-tetralol as substrate in presence of NADP+ by fluorimetry assay
Measurement: IC50 = 6710 nM (pChEMBL 5.170000076293945)
Descriptors: MW 336.37, ALogP 3.1, HBA 4, HBD 0, PSA 40.8, QED 0.67
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: MDLAAYDRRZXJIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in HEK cells by radioligand binding assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 523.97, ALogP 7.53, HBA 2, HBD 1, PSA 23.47, QED 0.32
Compound (SMILES): O=c1c2ccccc2sn1-c1ccccc1
InChIKey: KDMQSUUXKLZVNU-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 227.29, ALogP 3.05, HBA 3, HBD 0, PSA 22, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(OP(=O)(O)O)cc1)C(=O)O
InChIKey: OFTGJYFRYFOIEG-ZMKOKQNLSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for Src protein tyrosine kinase SH2 domain
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 632.56, ALogP -0.66, HBA 9, HBD 9, PSA 291.98, QED 0.09
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey: LNPDTQAFDNKSHK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity of compound against human carbonic anhydrase II
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 314.37, ALogP 2.96, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): O=C(CC1CCN(CC2CC2)CC1)c1ccc(F)cc1
InChIKey: KWRMWQDKOGFMKP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 binding site using [3H]spiroperidol.
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 275.37, ALogP 3.52, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=c1[nH]sc2ccccc12
InChIKey: DMSMPAJRVJJAGA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 151.19, ALogP 1.59, HBA 2, HBD 1, PSA 32.86, QED 0.61
Compound (SMILES): c1ccc2c(c1)ccc1ccccc12
InChIKey: YNPNZTXNASCQKK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 178.23, ALogP 3.99, HBA 0, HBD 0, PSA 0, QED 0.46
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1
InChIKey: PFGVNLZDWRZPJW-OPAMFIHVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition.
Measurement: IC50 = 0.784 nM (pChEMBL 9.109999656677246)
Descriptors: MW 446.51, ALogP 2.42, HBA 5, HBD 3, PSA 132.21, QED 0.16
Compound (SMILES): C=CCC1=C[C@@]2(OC)C(=CC1=O)O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C
InChIKey: VDYACOATPFOZIO-UBWHGVKJSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of transformation of AA to PGH2 by EIA
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 356.42, ALogP 3.77, HBA 5, HBD 0, PSA 53.99, QED 0.73
Compound (SMILES): NCC1c2ccccc2Cc2ccccc21
InChIKey: GEICAQNIOJFRQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserein from 5HT2A receptor F340L mutant expressed in NIH3T3 cells
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 209.29, ALogP 2.68, HBA 1, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): COCC(COC)Nc1nc(C)nc2c(-c3ccc(Cl)cc3Cl)c(C)nn12
InChIKey: MDWRPTOUDPFXKK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF-1 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 410.31, ALogP 3.79, HBA 7, HBD 1, PSA 73.57, QED 0.64
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1Cl
InChIKey: KNADXBVKFAUMCR-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 33845 nM (pChEMBL 4.46999979019165)
Descriptors: MW 434.2, ALogP 6.77, HBA 4, HBD 1, PSA 41.05, QED 0.52
Compound (SMILES): CC[C@@H](CO)NCCN[C@@H](CC)CO
InChIKey: AEUTYOVWOVBAKS-UWVGGRQHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 204.31, ALogP -0.29, HBA 4, HBD 4, PSA 64.52, QED 0.39
Compound (SMILES): CO/N=C1\CN2CC[C@@H](c3ccc(Cl)cc3)C1C2
InChIKey: UXYPLFVCIANMBF-YYLCCNLOSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE binding to norepinephrine transporter of rat brain synaptosomes
Measurement: Ki = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 264.76, ALogP 2.76, HBA 3, HBD 0, PSA 24.83, QED 0.77
Compound (SMILES): CN(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: JFMVGTHZMQOEEU-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 282.34, ALogP 2.39, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): COc1c2ccoc2cc2oc(C)cc(=O)c12
InChIKey: NZVQLVGOZRELTG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 230.22, ALogP 2.86, HBA 4, HBD 0, PSA 52.58, QED 0.64
Compound (SMILES): COc1c2occc2c(OC)c2c(=O)cc(C)oc12
InChIKey: HSMPDPBYAYSOBC-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 expressed in HEK293 cells using 7-ethoxyresorufin substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay relative to control
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 260.24, ALogP 2.86, HBA 5, HBD 0, PSA 61.81, QED 0.71
Compound (SMILES): Cc1nc(N)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1
InChIKey: DYTKVFHLKPDNRW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of protein kinase Glycogen synthase kinase-3 beta
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 328.36, ALogP 3.14, HBA 8, HBD 2, PSA 119.86, QED 0.56
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)N[C@@H](CCN)C(N)=O)N[N+](=O)[O-]
InChIKey: KUZKVXUOMSVPOA-BQBZGAKWSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of eNOS
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 318.34, ALogP -3.28, HBA 7, HBD 7, PSA 215.28, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)C(C)C
InChIKey: GCYXWQUSHADNBF-AAEALURTSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Inhibition of GLP-1 receptor (unknown origin)
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 3355.72
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@](C)(Cc1ccccc1)C(=O)NCCCCCCCNC(N)=O
InChIKey: BYVRLIUFCGUMSP-XYFQYJLHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards human Tachykinin receptor 3 stably expressed in CHO cells using [125I][MePhe7]-NKB as radioligand
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 581.76, ALogP 3.98, HBA 5, HBD 5, PSA 151.65, QED 0.19
Compound (SMILES): CCC1=C(C(C)C)/C(=C/C(C)=C\C=C/C(C)=C/C(=O)O)CCC1
InChIKey: OZUIXDDSOLQKNK-YOQJXIMRSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P18911
Assay: Transcriptional activation in CV-1 cells expressing retinoic A receptor RAR gamma
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 314.47, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): CC(C)[C@H](OC(=O)N[C@](C)(Cc1cccc(F)c1F)C(=O)NCCCCCCCNC(N)=O)c1ccccc1
InChIKey: IWEYVTFOHKCWJN-ABYGYWHVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30098
Assay: Compound was tested for binding affinity towards Tachykinin receptor 3 binding sites in guinea pig cortical membranes using [125I][MePhe7]-NKB as radioligand
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 546.66, ALogP 5.12, HBA 4, HBD 4, PSA 122.55, QED 0.23
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-WIYYLYMNSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): Clc1ccc(CN/C(=N\C2CCCCC2)SCCCc2c[nH]cn2)cc1
InChIKey: DOPOFWDDERLSPU-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]JNJ7777120 from human H4 receptor E5.46Q mutant expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 390.98, ALogP 5.21, HBA 3, HBD 2, PSA 53.07, QED 0.39
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2
InChIKey: XMOCLSLCDHWDHP-IUODEOHRSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Inhibition of RAD52 (unknown origin) assessed as effect on RAD52-mediated annealing of complementary oligonucleotides using T-28 ssDNA substrate in presence of replication protein A by FRET assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 306.27, ALogP 1.25, HBA 7, HBD 6, PSA 130.61, QED 0.44
Compound (SMILES): CO/N=C1\CN2CC[C@H](c3ccc(Cl)cc3)C1C2
InChIKey: UXYPLFVCIANMBF-CMWRLFAESA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE binding to norepinephrine transporter of rat brain synaptosomes
Measurement: Ki = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 264.76, ALogP 2.76, HBA 3, HBD 0, PSA 24.83, QED 0.77
Compound (SMILES): CN1CCN([C@H]2CC[C@@H](n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: FDVSOQRNTAPCHB-ZRZAMGCNSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human p55 Fyn tyrosine kinase.
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 482.63, ALogP 5.2, HBA 7, HBD 1, PSA 72.44, QED 0.42
Compound (SMILES): C[N+](C)(C)CC#CCN1CCCC1=O
InChIKey: CANZROMYQDHYHR-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 195.29, ALogP 0.32, HBA 1, HBD 0, PSA 20.31, QED 0.46
Compound (SMILES): CN1CCN([C@H]2CC[C@H](n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: FDVSOQRNTAPCHB-YHBQERECSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human p55 Fyn tyrosine kinase.
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 482.63, ALogP 5.2, HBA 7, HBD 1, PSA 72.44, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)/C=C/C(=O)O)cc1
InChIKey: VNJMEFZKYZHWEO-VOTSOKGWSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 190.2, ALogP 1.82, HBA 2, HBD 1, PSA 54.37, QED 0.58
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChIKey: HPNSFSBZBAHARI-RUDMXATFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibitory activity against inosine monophosphate dehydrogenase IMPDH type I
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 320.34, ALogP 2.73, HBA 5, HBD 2, PSA 93.06, QED 0.62
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-WBBXYVSWSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P18911
Assay: Inhibition of binding to retinoid A receptor RAR gamma
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CCC1=C(C(C)C)/C(=C/C(C)=C/C=C/C(C)=C\C(=O)O)CCC1
InChIKey: OZUIXDDSOLQKNK-KTBBHIKBSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Transcriptional activation in CV-1 cells expressing retinoid X receptor RXR gamma
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 314.47, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): CC(=C/C=C\C(C)=C\C(=O)O)/C=C1\CCCc2ccccc21
InChIKey: PPGNMFUMZSAZCW-BVTSRZRCSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Transcriptional activation in CV-1 cells expressing retinoid X receptor RXR gamma
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 294.39, ALogP 4.94, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): CC(=C/C(=O)O)/C=C/C=C(C)/C=C1\CCCc2ccccc21
InChIKey: PPGNMFUMZSAZCW-TXBLCUFMSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Transcriptional activation in CV-1 cells expressing retinoid X receptor RXR gamma
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 294.39, ALogP 4.94, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): CC(=C\C=C\C(C)=C\C(=O)O)/C=C1\CCCc2ccccc21
InChIKey: PPGNMFUMZSAZCW-FRCHHHHOSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P18911
Assay: Transcriptional activation in CV-1 cells expressing retinoid A receptor RAR gamma
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 294.39, ALogP 4.94, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): CCC1=C(C(C)C)/C(=C/C(C)=C/C=C/C(C)=C/C(=O)O)CCC1
InChIKey: OZUIXDDSOLQKNK-WXVUQSRRSA-N
Target: Cellular retinoic acid-binding protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P62965
Assay: Binding affinity for mouse Cytoplasmic retinoic acid binding protein type 1
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 314.47, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): Cc1cccc(C(=O)NCN2CCN(c3ccccc3C#N)CC2)c1
InChIKey: DNULYRGWTFLJQL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2S receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 334.42, ALogP 2.38, HBA 4, HBD 1, PSA 59.37, QED 0.93
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: VJJPUSNTGOMMGY-MRVIYFEKSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human 1 unit topoisomerase 2alpha catalytic activity assessed as relaxation of 198 ng supercoiled pBR322 DNA by agarose gel electrophoresis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 588.56, ALogP 1.34, HBA 13, HBD 3, PSA 160.83, QED 0.43
Compound (SMILES): COCc1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
InChIKey: FXIDXTIMKAEBGY-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Binding affinity to GABA-A alpha1 (unknown origin)
Measurement: Ki = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 291.74, ALogP 2.26, HBA 4, HBD 0, PSA 47.36, QED 0.85
Compound (SMILES): CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O
InChIKey: OIRFJRBSRORBCM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 570.93, ALogP 3.74, HBA 2, HBD 2, PSA 63.32, QED 0.43