lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1oc(-c2cccc(-c3ccccc3)c2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: QUFDAJDYOPXGGD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transcriptional activation of reporter assay by PPAR gamma receptor in CV-1 cells
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 533.62, ALogP 7.4, HBA 5, HBD 1, PSA 81.79, QED 0.19
Compound (SMILES): Fc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1
InChIKey: UKOCGOXTVCIACM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Binding affinity of [3H]spiperone towards Dopamine receptor D4 expressed in cultured cells or from rat whole brain.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 340.44, ALogP 3.65, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): COc1ccc(N2CCN(CC[C@H]3OCCc4ccccc43)CC2)cc1
InChIKey: IAUNACXRZSWWJT-JOCHJYFZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Binding affinity of [3H]spiperone towards Dopamine receptor D4 expressed in cultured cells or from rat whole brain.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 352.48, ALogP 3.52, HBA 4, HBD 0, PSA 24.94, QED 0.82
Compound (SMILES): Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: BWQAEQBADOVIBT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transcriptional activation of reporter assay by PPAR gamma receptor in CV-1 cells
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 533.62, ALogP 7.4, HBA 5, HBD 1, PSA 81.79, QED 0.19
Compound (SMILES): CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey: ZAKOWWREFLAJOT-CEFNRUSXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.75, ALogP 9.06, HBA 3, HBD 0, PSA 35.53, QED 0.21
Compound (SMILES): CC(C)(c1cc2cnccc2o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
InChIKey: WMTSGCIMPPZQLI-LZVMDTAVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against wild-type HIV-1 protease
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 723.79, ALogP 3.95, HBA 9, HBD 4, PSA 140.4, QED 0.17
Compound (SMILES): O=C(O)[C@H]1CCCC2c3ccccc3C[C@@H](CS)C(=O)N21
InChIKey: VOBYAAOXHXIEJG-JDZGAICCSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Binding affinity of compound against rat kidney neutral endopeptidase (NEP) was determined
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 305.4, ALogP 2.3, HBA 3, HBD 2, PSA 57.61, QED 0.82
Compound (SMILES): COc1ccc2c(c1)CCC1=CC(=O)CC[C@@]12Cc1ccccc1
InChIKey: CDXXFXPTTWOXBC-JOCHJYFZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of radioligand from human Estrogen receptor alpha
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.42, ALogP 4.41, HBA 2, HBD 0, PSA 26.3, QED 0.84
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1
InChIKey: NCYCYZXNIZJOKI-OVSJKPMPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 284.44, ALogP 5.72, HBA 1, HBD 0, PSA 17.07, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cc(OC)nc2OC)cc1
InChIKey: XFKRGURHEZYQDK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha converting enzyme (TACE)
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 473.51, ALogP 2.62, HBA 8, HBD 2, PSA 127.29, QED 0.36
Compound (SMILES): O=C(c1cccc2ccccc12)c1cn(CCN2CCOCC2)c2ccc(O)cc12
InChIKey: VTWRVIWPNCLGLT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 400.48, ALogP 4.06, HBA 5, HBD 1, PSA 54.7, QED 0.51
Compound (SMILES): CC#C[C@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(Cc4ccc(C)cc4)C3=CC[C@@]21C
InChIKey: NSUUUQRFPXZFLI-HGIGOATPSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of radioligand from human ER beta
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.59, ALogP 5.72, HBA 2, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): CN(C)c1ccc(-c2cn3cc(I)ccc3n2)cc1
InChIKey: GUJHUHNUHJMRII-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant against [125I]-7 (TZDM) binding to Amyloid beta 1-40 aggregates
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 363.2, ALogP 3.67, HBA 3, HBD 0, PSA 20.54, QED 0.65
Compound (SMILES): Nc1nc2c(Cc3ccccc3)c[nH]c2c(=O)[nH]1
InChIKey: ZBEJFMQAPZKPCM-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside Phosphorylase from calf spleen at 1 mM PO4
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 240.27, ALogP 1.42, HBA 3, HBD 3, PSA 87.56, QED 0.63
Compound (SMILES): O=C(Nc1cc(Cl)cc2c1[nH]c1cnccc12)c1cccnc1
InChIKey: JZRMBDHPALEPDM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta by tome resolved fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 322.75, ALogP 4.02, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): Cc1ccc(NC(=N)Nc2ccc(C)cc2)cc1
InChIKey: FXQVBOJLSKRNLL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 239.32, ALogP 3.76, HBA 1, HBD 3, PSA 47.91, QED 0.55
Compound (SMILES): N=C(Nc1ccccc1)Nc1ccccc1
InChIKey: OWRCNXZUPFZXOS-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  10590.7 nM (pChEMBL 4.974999904632568)
Descriptors: MW 211.27, ALogP 3.15, HBA 1, HBD 3, PSA 47.91, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(C(Cc2ccc[n+]([O-])c2)c2ccc(OC(F)F)c(OC3CC3)c2)cn1
InChIKey: MUJXHYBPLVXRLY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: In vitro displacement of [35S]-MK- 499 from HEK 293 cells stably transfected with hERG voltage-gated potassium channel subunit Kv11.1
Measurement: Ki = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 456.49, ALogP 4.46, HBA 5, HBD 1, PSA 78.52, QED 0.38
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCN(Cc2ccccc2)CC1
InChIKey: IMKDKHQDFFLOKK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 501, ALogP 4.45, HBA 6, HBD 2, PSA 95.94, QED 0.37
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)C1CCCC1S)C(N)=O
InChIKey: JFWDWFXCGCCNKI-XEAZBWPWSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition against cytosolic Aminopeptidase P from human heart.
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 313.42, ALogP 0.07, HBA 4, HBD 3, PSA 92.5, QED 0.64
Compound (SMILES): O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: ROSNVSQTEGHUKU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1).
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 425.89, ALogP 3.21, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): O=c1c2c(O)cc(O)cc2oc2oc3cc(O)ccc3c12
InChIKey: BBBAWACESCACAP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human estrogen receptor beta (ERbeta)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 284.22, ALogP 2.81, HBA 6, HBD 3, PSA 104.04, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HDCXQTPVTAIPNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 369.42, ALogP 1.15, HBA 5, HBD 3, PSA 135.43, QED 0.74
Compound (SMILES): O=C(O)CCC(=O)N1CCC[C@H]1C(=O)O
InChIKey: NEBOPDYAXPDYHQ-LURJTMIESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 215.21, ALogP -0.07, HBA 3, HBD 2, PSA 94.91, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(N(C)C)cc2)cc1
InChIKey: GRIAZRCYPXFJJF-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  7020 nM (pChEMBL 5.1539998054504395)
Descriptors: MW 333.41, ALogP 2.57, HBA 4, HBD 2, PSA 78.51, QED 0.9
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSCN1C(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(N)=O
InChIKey: VXQMBLUFKRQEEZ-ITWBUVANSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition against Prolidase from pig kidney.
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 477.59, ALogP -1.2, HBA 7, HBD 4, PSA 159.06, QED 0.37
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): CC(C)C[C@H](N)[C@H](O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: PDGQBIYMLALKTR-BJDJZHNGSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition against Prolidase from pig kidney.
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 328.41, ALogP -1.3, HBA 5, HBD 4, PSA 138.75, QED 0.46
Compound (SMILES): c1ccc(-c2cc3ncnc(Nc4ccc5[nH]ccc5c4)c3s2)cc1
InChIKey: CGDLXUGHZUDIDJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 342.43, ALogP 5.58, HBA 4, HBD 2, PSA 53.6, QED 0.45
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CCC(NCCc3cncn3C2)C1=O
InChIKey: OBXLXUGOZZWQOW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay in the presence of 50% human serum.
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 449.51, ALogP 4, HBA 6, HBD 1, PSA 83.18, QED 0.44
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: NZQDJXSJXCVXAN-FCZNNESMSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition against Aminopeptidase P from human platelets.
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 633.77, ALogP -2.19, HBA 9, HBD 7, PSA 217.26, QED 0.12
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)Cc1ccccc1
InChIKey: ZYJRZXLEYLLWOL-QZWWFDLISA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibition against Leucyl aminopeptidase from pig kidney.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 388.47, ALogP -0.62, HBA 5, HBD 3, PSA 129.96, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: RIGBPMDIGYBTBJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.39, ALogP 2.32, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): Cc1oc(C2CCCCC2)nc1CCOc1ccc(C[C@](C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: OYRNUVYEOVJEPD-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator activated receptor delta
Measurement: IC50 = 9688 nM (pChEMBL 5.010000228881836)
Descriptors: MW 463.57, ALogP 6.12, HBA 5, HBD 1, PSA 81.79, QED 0.39
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O
InChIKey: BYOBCYXURWDEDS-IUCAKERBSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Concentration required for blocking [14C]glutamate uptake in COS-1 cells expressing human Excitatory amino acid transporter 3
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 239.23, ALogP 0.07, HBA 4, HBD 3, PSA 109.85, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2c(C(C)=O)c(C)nn(C)c2=O)CC1
InChIKey: JJNSORDALXSHNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to influence the binding of [35S]GTP-gamma-S, to HeLa cell membranes expressing the human 5-hydroxytryptamine 1A receptor
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 413.52, ALogP 1.92, HBA 8, HBD 1, PSA 79.7, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: XIEWFECSPPTVQN-YXRHCLBHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to human AT1R extracted from HEK293T cell membrane assessed as inhibition constant in presence of [125I][Sar1 Ile8]-angiotensin II by competitive radioligand binding assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 926.09, ALogP -2.12, HBA 12, HBD 12, PSA 357.55, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIKey: HZLCGUXUOFWCCN-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity against rat squalene synthase
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 416.56, ALogP 4.85, HBA 4, HBD 4, PSA 132.13, QED 0.21
Compound (SMILES): CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1
InChIKey: AJPKIPJBVMYDNN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 533.65, ALogP 5.16, HBA 7, HBD 2, PSA 114.43, QED 0.29
Compound (SMILES): CCC(=O)c1c(-c2ccccc2)nn(C)c(=O)c1NCCN1CCN(c2ccccc2OC)CC1
InChIKey: WWXDGSCJMHTQQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to influence the binding of [35S]GTP-gamma-S, to HeLa cell membranes expressing the human 5-hydroxytryptamine 1A receptor
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 475.59, ALogP 3.28, HBA 8, HBD 1, PSA 79.7, QED 0.48
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
InChIKey: HMBFXHIQISYDKM-RXVVDRJESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonistic activity against muscarinic M1 receptor
Measurement: Ki = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 503.61, ALogP 4.87, HBA 5, HBD 0, PSA 52.57, QED 0.6
Compound (SMILES): COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C
InChIKey: CNPVJJQCETWNEU-CYFREDJKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in IL-10 stimulated human PBMC cells assessed as MIP-1beta induced chemotaxis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 533.64, ALogP 4.5, HBA 6, HBD 0, PSA 61.8, QED 0.55
Compound (SMILES): CCC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)(Oc1ccccc1)C(=O)O
InChIKey: PWZALNZYZAMBJL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator activated receptor delta
Measurement: IC50 = 5074 nM (pChEMBL 5.289999961853027)
Descriptors: MW 471.55, ALogP 6.13, HBA 5, HBD 1, PSA 81.79, QED 0.28
Compound (SMILES): Cn1cnc(S(=O)(=O)Nc2cccc(C(c3c(O)cc(C(CC4CC4)CC4CC4)oc3=O)C3CC3)c2)c1
InChIKey: IMXXWUHDQINZEB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease.
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 523.66, ALogP 5.11, HBA 7, HBD 2, PSA 114.43, QED 0.36
Compound (SMILES): Cc1oc(-c2cccs2)nc1CCOc1ccc(C[C@@](C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: KWSPYUOBNIMILB-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator activated receptor delta
Measurement: IC50 = 6749 nM (pChEMBL 5.170000076293945)
Descriptors: MW 463.56, ALogP 5.8, HBA 6, HBD 1, PSA 81.79, QED 0.32
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1
InChIKey: VYLMFRUDZGQCNT-QFIPXVFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human Cytochrome P450 3A4 by macrocycles
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 419.92, ALogP 3.35, HBA 5, HBD 1, PSA 73.95, QED 0.64
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc4cc(C(=O)O)ccc4c3)ccc21
InChIKey: RWYREGSYPCNZTL-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 1 min by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 386.49, ALogP 6.12, HBA 2, HBD 1, PSA 54.37, QED 0.55
Compound (SMILES): CC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(O)cc3CC[C@@H]2C1
InChIKey: WDSPVCXWXOIFRA-HUVFLSCGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in recombinant baculovirus
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 346.47, ALogP 4.37, HBA 2, HBD 2, PSA 40.46, QED 0.79
Compound (SMILES): c1cc(Cc2cnc[nH]2)ccn1
InChIKey: DFVSGZHJSIEEQQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 159.19, ALogP 1.4, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): c1cncc(Cc2c[nH]cn2)c1
InChIKey: IQMRECYOUIKYGG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of the cAMP-stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: EC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 159.19, ALogP 1.4, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)NC(CCCN=C(N)N)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: NVXNLVNWFQMECM-FYFZKTLJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine F10a
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 654.66, ALogP 2.63, HBA 9, HBD 6, PSA 216.69, QED 0.05
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: GYFYCGMUNLSJCM-XPKRSZDKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor Xa
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 702.71, ALogP 4.12, HBA 9, HBD 7, PSA 214.19, QED 0.05
Compound (SMILES): c1ccc(Cc2c[nH]cn2)nc1
InChIKey: YSOIYRCVNZBHGT-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 159.19, ALogP 1.4, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): Cc1nc2nc(-c3ccccc3)[nH]c(N[C@H](CO)CC(C)C)c-2c1C
InChIKey: GSMWUWXMHHXWOW-INIZCTEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibitory activity against binding of the [3H]DPCPX to human A1 receptor (hA1) radioligands using competition binding assay
Measurement: Ki = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 338.46, ALogP 4.01, HBA 4, HBD 3, PSA 73.83, QED 0.63
Compound (SMILES): CC(=O)NCCNc1[nH]c(-c2ccccc2)nc2nc(C)c(C)c1-2
InChIKey: RHBHHAJRAODTML-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibitory activity against binding of the [3H]DPCPX to human A1 receptor (hA1) radioligands using competition binding assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 323.4, ALogP 2.74, HBA 4, HBD 3, PSA 82.7, QED 0.63
Compound (SMILES): Cc1[nH]c2nc(-c3ccccc3)nc(NCc3ccncc3)c2c1C
InChIKey: GSAIXPLBVQLLNN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibitory activity against binding of the [3H]DPCPX to human A1 receptor (hA1) radioligands using competition binding assay
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 329.41, ALogP 4.25, HBA 4, HBD 2, PSA 66.49, QED 0.59
Compound (SMILES): Cc1[nH]c2nc(-c3ccccc3)nc(NCCN3CCNC3=O)c2c1C
InChIKey: KQKYOWHVYGWBHO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibitory activity against binding of the [3H]DPCPX to human A1 receptor (hA1) radioligands using competition binding assay
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 350.43, ALogP 2.68, HBA 4, HBD 3, PSA 85.94, QED 0.66
Compound (SMILES): CCCCOc1c(C(=O)c2c(F)cc(C)cc2F)c[nH]c2nncc1-2
InChIKey: SCFMWQIQBVZOQR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 345.35, ALogP 3.91, HBA 4, HBD 1, PSA 67.87, QED 0.54
Compound (SMILES): OB(c1ccccc1)c1ccccc1
InChIKey: VIGVRXYWWFPORY-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Compound was tested for the inhibition of subtilisin
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 182.03
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: JSTSZHVRXHMZQK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator activated receptor delta
Measurement: IC50 = 7113 nM (pChEMBL 5.150000095367432)
Descriptors: MW 457.53, ALogP 5.74, HBA 5, HBD 1, PSA 81.79, QED 0.33
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(OC(C)(Cc2ccccc2)C(=O)O)cc1
InChIKey: MOXCTWXWOVAJGJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator activated receptor delta
Measurement: IC50 = 4448 nM (pChEMBL 5.349999904632568)
Descriptors: MW 457.53, ALogP 5.74, HBA 5, HBD 1, PSA 81.79, QED 0.33
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Oc2ccccc2)C(=O)O)cc1
InChIKey: NFRWHMBVJBMWTH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator activated receptor delta
Measurement: IC50 = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 443.5, ALogP 5.35, HBA 5, HBD 1, PSA 81.79, QED 0.36
Compound (SMILES): Cc1oc(-c2cccc(-c3ccccc3)c2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: QUFDAJDYOPXGGD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: In vitro inhibition of mouse Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 533.62, ALogP 7.4, HBA 5, HBD 1, PSA 81.79, QED 0.19
Compound (SMILES): Fc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1
InChIKey: UKOCGOXTVCIACM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of [3H]-8-OH-DPAT towards 5-hydroxytryptamine 1A receptor in cloned mammalian receptor expressed in cultured cells or from rat whole brain.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 340.44, ALogP 3.65, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): COc1ccc(N2CCN(CC[C@H]3OCCc4ccccc43)CC2)cc1
InChIKey: IAUNACXRZSWWJT-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of [3H]-8-OH-DPAT towards 5-hydroxytryptamine 1A receptor in cloned mammalian receptor expressed in cultured cells or from rat whole brain.
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 352.48, ALogP 3.52, HBA 4, HBD 0, PSA 24.94, QED 0.82
Compound (SMILES): Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: BWQAEQBADOVIBT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: In vitro inhibition of mouse Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 7020 nM (pChEMBL 5.150000095367432)
Descriptors: MW 533.62, ALogP 7.4, HBA 5, HBD 1, PSA 81.79, QED 0.19
Compound (SMILES): CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey: ZAKOWWREFLAJOT-CEFNRUSXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.75, ALogP 9.06, HBA 3, HBD 0, PSA 35.53, QED 0.21
Compound (SMILES): CC(C)(c1cc2cnccc2o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
InChIKey: WMTSGCIMPPZQLI-LZVMDTAVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 3A4
Measurement: IC50  30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 723.79, ALogP 3.95, HBA 9, HBD 4, PSA 140.4, QED 0.17
Compound (SMILES): COc1ccc2c(c1)CCC1=CC(=O)CC[C@@]12Cc1ccccc1
InChIKey: CDXXFXPTTWOXBC-JOCHJYFZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of radioligand from human ER beta
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.42, ALogP 4.41, HBA 2, HBD 0, PSA 26.3, QED 0.84
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1
InChIKey: NCYCYZXNIZJOKI-OVSJKPMPSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.44, ALogP 5.72, HBA 1, HBD 0, PSA 17.07, QED 0.36
Compound (SMILES): CN(C)c1ccc(-c2cn3cc(I)ccc3n2)cc1
InChIKey: GUJHUHNUHJMRII-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain by competitive binding assay
Measurement: Ki = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 363.2, ALogP 3.67, HBA 3, HBD 0, PSA 20.54, QED 0.65
Compound (SMILES): Nc1nc2c(Cc3ccccc3)c[nH]c2c(=O)[nH]1
InChIKey: ZBEJFMQAPZKPCM-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside Phosphorylase from calf spleen at 50 mM PO4
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 240.27, ALogP 1.42, HBA 3, HBD 3, PSA 87.56, QED 0.63
Compound (SMILES): O=C(Nc1cc(Cl)cc2c1[nH]c1cnccc12)c1cccnc1
InChIKey: JZRMBDHPALEPDM-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.75, ALogP 4.02, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): Cc1ccc(NC(=N)Nc2ccc(C)cc2)cc1
InChIKey: FXQVBOJLSKRNLL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 239.32, ALogP 3.76, HBA 1, HBD 3, PSA 47.91, QED 0.55
Compound (SMILES): N=C(Nc1ccccc1)Nc1ccccc1
InChIKey: OWRCNXZUPFZXOS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: DRUGMATRIX: Sigma1 radioligand binding (ligand: [3H] Haloperidol)
Measurement: IC50 = 1696 nM (pChEMBL 5.769999980926514)
Descriptors: MW 211.27, ALogP 3.15, HBA 1, HBD 3, PSA 47.91, QED 0.53
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCN(Cc2ccccc2)CC1
InChIKey: IMKDKHQDFFLOKK-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 501, ALogP 4.45, HBA 6, HBD 2, PSA 95.94, QED 0.37
Compound (SMILES): O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: ROSNVSQTEGHUKU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2 (MMP-2).
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 425.89, ALogP 3.21, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): O=c1c2c(O)cc(O)cc2oc2oc3cc(O)ccc3c12
InChIKey: BBBAWACESCACAP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human estrogen receptor alpha(ERalpha)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 284.22, ALogP 2.81, HBA 6, HBD 3, PSA 104.04, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HDCXQTPVTAIPNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human CA13 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 369.42, ALogP 1.15, HBA 5, HBD 3, PSA 135.43, QED 0.74
Compound (SMILES): O=C(O)CCC(=O)N1CCC[C@H]1C(=O)O
InChIKey: NEBOPDYAXPDYHQ-LURJTMIESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 215.21, ALogP -0.07, HBA 3, HBD 2, PSA 94.91, QED 0.68
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)CCN(Cc2ccccc2)CC1
InChIKey: ATFPFLNWBZIBTJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 480.59, ALogP 3.58, HBA 6, HBD 2, PSA 95.94, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(N(C)C)cc2)cc1
InChIKey: GRIAZRCYPXFJJF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 333.41, ALogP 2.57, HBA 4, HBD 2, PSA 78.51, QED 0.9
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSCN1C(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(N)=O
InChIKey: VXQMBLUFKRQEEZ-ITWBUVANSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibition against Leucyl aminopeptidase from pig kidney.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 477.59, ALogP -1.2, HBA 7, HBD 4, PSA 159.06, QED 0.37
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CCC(NCCc3cncn3C2)C1=O
InChIKey: OBXLXUGOZZWQOW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human Cytochrome P450 3A4 by macrocycles
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 449.51, ALogP 4, HBA 6, HBD 1, PSA 83.18, QED 0.44
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: NZQDJXSJXCVXAN-FCZNNESMSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibition against Leucyl aminopeptidase from pig kidney.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 633.77, ALogP -2.19, HBA 9, HBD 7, PSA 217.26, QED 0.12
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: RIGBPMDIGYBTBJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.39, ALogP 2.32, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O
InChIKey: BYOBCYXURWDEDS-IUCAKERBSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 239.23, ALogP 0.07, HBA 4, HBD 3, PSA 109.85, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: XIEWFECSPPTVQN-YXRHCLBHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to human AT1R extracted from HEK293T cell membrane assessed as inhibition constant in presence of [125I][Sar1 Ile8]-angiotensin II by competitive radioligand binding assay
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 926.09, ALogP -2.12, HBA 12, HBD 12, PSA 357.55, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIKey: HZLCGUXUOFWCCN-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.56, ALogP 4.85, HBA 4, HBD 4, PSA 132.13, QED 0.21
Compound (SMILES): CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1
InChIKey: AJPKIPJBVMYDNN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral activity against MT-4/HIV-1IIIB cell culture.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 533.65, ALogP 5.16, HBA 7, HBD 2, PSA 114.43, QED 0.29
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
InChIKey: HMBFXHIQISYDKM-RXVVDRJESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonistic activity against muscarinic M3 receptor
Measurement: Ki = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 503.61, ALogP 4.87, HBA 5, HBD 0, PSA 52.57, QED 0.6
Compound (SMILES): COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C
InChIKey: CNPVJJQCETWNEU-CYFREDJKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity to CCR5
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 533.64, ALogP 4.5, HBA 6, HBD 0, PSA 61.8, QED 0.55
Compound (SMILES): Cn1cnc(S(=O)(=O)Nc2cccc(C(c3c(O)cc(C(CC4CC4)CC4CC4)oc3=O)C3CC3)c2)c1
InChIKey: IMXXWUHDQINZEB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral activity against MT-4/HIV-1IIIB cell culture.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 523.66, ALogP 5.11, HBA 7, HBD 2, PSA 114.43, QED 0.36
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1
InChIKey: VYLMFRUDZGQCNT-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 419.92, ALogP 3.35, HBA 5, HBD 1, PSA 73.95, QED 0.64
Compound (SMILES): CC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(O)cc3CC[C@@H]2C1
InChIKey: WDSPVCXWXOIFRA-HUVFLSCGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor in SW1353 cells assessed as inhibition of dexamethasone-induced luciferase expression by MMTV5 reporter gene assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 346.47, ALogP 4.37, HBA 2, HBD 2, PSA 40.46, QED 0.79
Compound (SMILES): c1cc(Cc2cnc[nH]2)ccn1
InChIKey: DFVSGZHJSIEEQQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 159.19, ALogP 1.4, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): c1cncc(Cc2c[nH]cn2)c1
InChIKey: IQMRECYOUIKYGG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 159.19, ALogP 1.4, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: GYFYCGMUNLSJCM-XPKRSZDKSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 702.71, ALogP 4.12, HBA 9, HBD 7, PSA 214.19, QED 0.05
Compound (SMILES): c1ccc(Cc2c[nH]cn2)nc1
InChIKey: YSOIYRCVNZBHGT-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibition of the cAMP-stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H4 receptor
Measurement: EC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 159.19, ALogP 1.4, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): Cc1nc2nc(-c3ccccc3)[nH]c(N[C@H](CO)CC(C)C)c-2c1C
InChIKey: GSMWUWXMHHXWOW-INIZCTEOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibitory activity against binding of the [3H]CGS-21680 to human A2a receptor (hA2a) radioligands using competition binding assay
Measurement: Ki = 1136 nM (pChEMBL 5.949999809265137)
Descriptors: MW 338.46, ALogP 4.01, HBA 4, HBD 3, PSA 73.83, QED 0.63
Compound (SMILES): CC(=O)NCCNc1[nH]c(-c2ccccc2)nc2nc(C)c(C)c1-2
InChIKey: RHBHHAJRAODTML-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibitory activity against binding of the [3H]CGS-21680 to human A2a receptor (hA2a) radioligands using competition binding assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 323.4, ALogP 2.74, HBA 4, HBD 3, PSA 82.7, QED 0.63
Compound (SMILES): Cc1[nH]c2nc(-c3ccccc3)nc(NCc3ccncc3)c2c1C
InChIKey: GSAIXPLBVQLLNN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibitory activity against binding of the [3H]CGS-21680 to human A2a receptor (hA2a) radioligands using competition binding assay
Measurement: Ki = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 329.41, ALogP 4.25, HBA 4, HBD 2, PSA 66.49, QED 0.59
Compound (SMILES): Cc1[nH]c2nc(-c3ccccc3)nc(NCCN3CCNC3=O)c2c1C
InChIKey: KQKYOWHVYGWBHO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibitory activity against binding of the [3H]CGS-21680 to human A2a receptor (hA2a) radioligands using competition binding assay
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 350.43, ALogP 2.68, HBA 4, HBD 3, PSA 85.94, QED 0.66
Compound (SMILES): CCCCOc1c(C(=O)c2c(F)cc(C)cc2F)c[nH]c2nncc1-2
InChIKey: SCFMWQIQBVZOQR-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 345.35, ALogP 3.91, HBA 4, HBD 1, PSA 67.87, QED 0.54
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: JSTSZHVRXHMZQK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: In vitro inhibition of mouse Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 2563 nM (pChEMBL 5.590000152587891)
Descriptors: MW 457.53, ALogP 5.74, HBA 5, HBD 1, PSA 81.79, QED 0.33
Compound (SMILES): Cc1oc(-c2cccc(-c3ccccc3)c2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: QUFDAJDYOPXGGD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Transactivation activity for mouse Peroxisome proliferator activated receptor alpha
Measurement: EC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 533.62, ALogP 7.4, HBA 5, HBD 1, PSA 81.79, QED 0.19
Compound (SMILES): Fc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1
InChIKey: UKOCGOXTVCIACM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of human dopamine D1 receptor
Measurement: Ki = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 340.44, ALogP 3.65, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: BWQAEQBADOVIBT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Transactivation activity for mouse Peroxisome proliferator activated receptor alpha
Measurement: EC50 = 2343 nM (pChEMBL 5.630000114440918)
Descriptors: MW 533.62, ALogP 7.4, HBA 5, HBD 1, PSA 81.79, QED 0.19
Compound (SMILES): CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey: ZAKOWWREFLAJOT-CEFNRUSXSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.75, ALogP 9.06, HBA 3, HBD 0, PSA 35.53, QED 0.21
Compound (SMILES): CC(C)(c1cc2cnccc2o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
InChIKey: WMTSGCIMPPZQLI-LZVMDTAVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of cytochrome P450 2D6
Measurement: IC50  520 nM (pChEMBL 6.283999919891357)
Descriptors: MW 723.79, ALogP 3.95, HBA 9, HBD 4, PSA 140.4, QED 0.17
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1
InChIKey: NCYCYZXNIZJOKI-OVSJKPMPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.44, ALogP 5.72, HBA 1, HBD 0, PSA 17.07, QED 0.36