lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nccs1
InChIKey: WQKHTLYMGJLKGP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.16, ALogP 4.09, HBA 3, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: WNZBBTJFOIOEMP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 377.89, ALogP 4.28, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): N=C(N)NCC1COc2ccccc2O1
InChIKey: HIUVKVDQFXDZHU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 207.23, ALogP 0.31, HBA 3, HBD 3, PSA 80.36, QED 0.48
Compound (SMILES): COc1ccc(CNc2nc(N(CCO)CCO)nc3c2ncn3C(C)C)cc1
InChIKey: NQVIIUBWMBHLOZ-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of full-length recombinant human PDE8A using [3H]-cAMP as substrate incubated for 10 mins by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.48, ALogP 1.82, HBA 9, HBD 3, PSA 108.56, QED 0.47
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: PLSQJQBMTUJOLL-CYBMUJFWSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 374.88, ALogP 3.99, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): C[C@H](N)CN1CCc2ccc(Br)cc21
InChIKey: QGRQJMXAQYGAKK-QMMMGPOBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 255.16, ALogP 2.16, HBA 2, HBD 1, PSA 29.26, QED 0.88
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1
InChIKey: VHXNKPBCCMUMSW-FQEVSTJZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 393.36, ALogP 1.99, HBA 8, HBD 1, PSA 124.56, QED 0.31
Compound (SMILES): COC(=O)c1sccc1NC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: KKQMABIOYQQXFZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 345.21, ALogP 4.49, HBA 4, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1)C(=O)O
InChIKey: POVZJFCCQNWRJN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Peroxisome proliferator activated receptor alpha in CV-1 cell was determined
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 518.41, ALogP 5.77, HBA 6, HBD 1, PSA 94.68, QED 0.36
Compound (SMILES): O[C@H]1[C@H](O)[C@@H](O)CN2CC[C@H](O)[C@H]12
InChIKey: JDVVGAQPNNXQDW-TVNFTVLESA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 189.21, ALogP -2.48, HBA 5, HBD 4, PSA 84.16, QED 0.34
Compound (SMILES): CC(C)n1cnc2/c(=N/c3cccc(Cl)c3)nc(NCCO)[nH]c21
InChIKey: XZEFMZCNXDQXOZ-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.82, ALogP 2.63, HBA 6, HBD 3, PSA 91.12, QED 0.66
Compound (SMILES): CCCN1CCc2nn3ccccc3c2C1
InChIKey: URWBDIMBZFWGSF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Effective concentration required for agonistic activity against rat D2 long receptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 215.3, ALogP 2.1, HBA 3, HBD 0, PSA 20.54, QED 0.76
Compound (SMILES): CCCN(CCC)[C@H]1CCc2nn3ccccc3c2C1
InChIKey: PWWITWFCENNJEP-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Effective concentration required for agonistic activity against rat Dopamine receptor D2L
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 271.41, ALogP 3.31, HBA 3, HBD 0, PSA 20.54, QED 0.83
Compound (SMILES): O=C(CO)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)NCc1ccccc1
InChIKey: ICULFJDHZQTNRB-HOTGVXAUSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibition of proline iminopeptidase)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.43, ALogP 0.91, HBA 4, HBD 2, PSA 89.95, QED 0.82
Compound (SMILES): Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIKey: IZUPBVBPLAPZRR-UHFFFAOYSA-N
Target: ATP phosphoribosyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMN1
Assay: Inhibition of Mycobacterium tuberculosis HisG assessed as phosphoribosyl ATP production by spectrophotometry
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 266.34, ALogP 4.66, HBA 1, HBD 1, PSA 20.23, QED 0.53
Compound (SMILES): COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O
InChIKey: XJQPQKLURWNAAH-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 = 19011.5 nM (pChEMBL 4.71999979019165)
Descriptors: MW 307.43, ALogP 4.01, HBA 3, HBD 2, PSA 58.56, QED 0.64
Compound (SMILES): COc1ccccc1C(=O)N[C@]1(OC)C(=O)N2C(C(=O)OCc3cccc(C)c3)=C(CSc3nncn3CC(=O)O)CO[C@@H]21
InChIKey: PDFLMEOJDBZIJL-PXJZQJOASA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: The compound was evaluated for the inhibitory activity against plasmin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 623.64, ALogP 1.74, HBA 12, HBD 2, PSA 171.41, QED 0.13
Compound (SMILES): C=C1C[C@@H](/C=C/C(C)=C/C(=O)O)[C@@H](c2ccc3c(c2)C(C)(C)CCC3(C)C)C1
InChIKey: QBAULHNXDNFOSH-ZUAYEZCDSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR alpha
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 378.56, ALogP 6.67, HBA 1, HBD 1, PSA 37.3, QED 0.36
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
InChIKey: QXZGBUJJYSLZLT-FDISYFBBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]Bradykinin from human recombinant bradykinin B2 receptor expressed in CHEM1 cells after 60 mins
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1060.23
Compound (SMILES): CC(/C=C/[C@@]1(C)CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: FJIBZFRLRGXSSC-HOBAOKGYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]ATRA binding to retinoic acid receptor RAR beta
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 380.57, ALogP 6.9, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CC(/C=C/[C@]1(C)CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: FJIBZFRLRGXSSC-HYMPPABESA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR alpha
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 380.57, ALogP 6.9, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CC(/C=C/[C@]12CCC[C@@]1(c1ccc3c(c1)C(C)(C)CCC3(C)C)C2)=C\C(=O)O
InChIKey: WYLRCUSVWGFVQB-FCYKCFNLSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of [3H]-ATRA binding to Retinoic acid receptor RAR gamma
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 378.56, ALogP 6.43, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
InChIKey: QYSXJUFSXHHAJI-YRZJJWOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.65, ALogP 7.62, HBA 1, HBD 1, PSA 20.23, QED 0.5
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@]2(N)CCC3C=C(O)C=CC3C2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
InChIKey: IWDKQFKJJQRUSL-XKZJSZITSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for its ability to displace [3H]- CTOP (opioid receptor mu selective ligand)
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 673.86, ALogP 1.96, HBA 9, HBD 7, PSA 199.95, QED 0.23
Compound (SMILES): O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: ORZXYSPOAVJYRU-HOTGVXAUSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Elizabethkingia meningoseptica
UniProt: P27028
Assay: Inhibition of Flavobacterium meningosepticum propyl endopeptidase
Measurement: IC50 = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 330.38, ALogP 1.98, HBA 4, HBD 0, PSA 66.92, QED 0.79
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: OPZKBPQVWDSATI-KHPPLWFESA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 417.63, ALogP 7.05, HBA 3, HBD 2, PSA 58.56, QED 0.2
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1Cl
InChIKey: LINPIYWFGCPVIE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 197.45, ALogP 3.35, HBA 1, HBD 1, PSA 20.23, QED 0.68
Compound (SMILES): CC(/C=C/C1=C(c2ccc3c(c2)C(C)(C)CCC3(C)C)CCC1)=C\C(=O)O
InChIKey: VYBMNAKWMZVNRX-WDWAOICLSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]ATRA binding to retinoic acid receptor RAR beta
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 364.53, ALogP 6.56, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): CC(/C=C/[C@@H]1CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: HOAYGRVRYIUNNV-KNPWSOMWSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR alpha
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 366.55, ALogP 6.51, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): CC(/C=C/C1=C(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CCC1)=C\C(=O)O
InChIKey: GMUNIMQISYVYQW-PKAMWHFSSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR alpha
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 378.56, ALogP 6.87, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CC(/C=C/[C@H]1CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: HOAYGRVRYIUNNV-HOMFKRFTSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]ATRA binding to retinoic acid receptor RAR beta
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 366.55, ALogP 6.51, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(N)=O
InChIKey: YVUUZAPYLPWFHE-HXFGRODQSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition against Prolidase from pig kidney.
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 459.55, ALogP -1.11, HBA 6, HBD 4, PSA 159.06, QED 0.39
Compound (SMILES): C=C1C[C@H](c2ccc3c(c2)C(C)(C)CCC3(C)C)[C@@H](/C=C/C(C)=C/C(=O)O)C1
InChIKey: QBAULHNXDNFOSH-UATHDLFFSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]ATRA binding to retinoic acid receptor RAR beta
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 378.56, ALogP 6.67, HBA 1, HBD 1, PSA 37.3, QED 0.36
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccccc3)CC2)cc1
InChIKey: SRPXVKQVZQEPFT-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE (unknown origin)
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 446.57, ALogP 3.18, HBA 6, HBD 2, PSA 95.94, QED 0.35
Compound (SMILES): N#Cc1ccc(NCCNCC(=O)N2CCC[C@H]2C#N)nc1
InChIKey: VFFZWMWTUSXDCB-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibitory activity against Dipeptidyl peptidase IV (DPP-IV) extracted from Caco-2 cells.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 298.35, ALogP 0.47, HBA 6, HBD 2, PSA 104.84, QED 0.74
Compound (SMILES): O=C(N[C@@H]1CS(=O)(=O)CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XBPFVZLERGRBPY-XMSQKQJNSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibitory concentration against recombinant human cAMP-dependent Protein kinase A
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 599.57, ALogP 1.97, HBA 11, HBD 6, PSA 224.83, QED 0.17
Compound (SMILES): O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+]
InChIKey: KPHWPUGNDIVLNH-UHFFFAOYSA-M
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 296.15, ALogP 4.36, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nccs1
InChIKey: WQKHTLYMGJLKGP-UHFFFAOYSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14635
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for inhibitors of Wee1 degradation: dose response cell-based assay to identify inhibitors of cyclin B degradation. (Class of assay: confirmatory) [Related pubchem assays: 1410, 1321 ]
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 288.16, ALogP 4.09, HBA 3, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: WNZBBTJFOIOEMP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 377.89, ALogP 4.28, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): N=C(N)NCC1COc2ccccc2O1
InChIKey: HIUVKVDQFXDZHU-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 149.7 nM (pChEMBL 6.829999923706055)
Descriptors: MW 207.23, ALogP 0.31, HBA 3, HBD 3, PSA 80.36, QED 0.48
Compound (SMILES): COc1ccc(CNc2nc(N(CCO)CCO)nc3c2ncn3C(C)C)cc1
InChIKey: NQVIIUBWMBHLOZ-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of his-tagged recombinant human PDE9A catalytic domain (P181 to K506 residues) expressed in Escherichia coli BL21(DE3) using [3H]-cGMP as substrate incubated for 10 mins by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.48, ALogP 1.82, HBA 9, HBD 3, PSA 108.56, QED 0.47
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: PLSQJQBMTUJOLL-CYBMUJFWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 374.88, ALogP 3.99, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): C[C@H](N)CN1CCc2ccc(Br)cc21
InChIKey: QGRQJMXAQYGAKK-QMMMGPOBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 255.16, ALogP 2.16, HBA 2, HBD 1, PSA 29.26, QED 0.88
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1
InChIKey: VHXNKPBCCMUMSW-FQEVSTJZSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 393.36, ALogP 1.99, HBA 8, HBD 1, PSA 124.56, QED 0.31
Compound (SMILES): COC(=O)c1sccc1NC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: KKQMABIOYQQXFZ-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.21, ALogP 4.49, HBA 4, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1)C(=O)O
InChIKey: POVZJFCCQNWRJN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human peroxisome proliferator activated receptor gamma in CV-1 cell was determined
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 518.41, ALogP 5.77, HBA 6, HBD 1, PSA 94.68, QED 0.36
Compound (SMILES): O[C@H]1[C@H](O)[C@@H](O)CN2CC[C@H](O)[C@H]12
InChIKey: JDVVGAQPNNXQDW-TVNFTVLESA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 189.21, ALogP -2.48, HBA 5, HBD 4, PSA 84.16, QED 0.34
Compound (SMILES): CCCN1CCc2nn3ccccc3c2C1
InChIKey: URWBDIMBZFWGSF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Effective concentration required for agonistic activity against rat D2 short receptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 215.3, ALogP 2.1, HBA 3, HBD 0, PSA 20.54, QED 0.76
Compound (SMILES): CCCN(CCC)[C@H]1CCc2nn3ccccc3c2C1
InChIKey: PWWITWFCENNJEP-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Effective concentration required for agonistic activity against rat D2 short receptor
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 271.41, ALogP 3.31, HBA 3, HBD 0, PSA 20.54, QED 0.83
Compound (SMILES): O=C(CO)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)NCc1ccccc1
InChIKey: ICULFJDHZQTNRB-HOTGVXAUSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity was evaluated against Post-proline cleaving enzyme from rat brain
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 359.43, ALogP 0.91, HBA 4, HBD 2, PSA 89.95, QED 0.82
Compound (SMILES): Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIKey: IZUPBVBPLAPZRR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.34, ALogP 4.66, HBA 1, HBD 1, PSA 20.23, QED 0.53
Compound (SMILES): COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O
InChIKey: XJQPQKLURWNAAH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.43, ALogP 4.01, HBA 3, HBD 2, PSA 58.56, QED 0.64
Compound (SMILES): C=C1C[C@@H](/C=C/C(C)=C/C(=O)O)[C@@H](c2ccc3c(c2)C(C)(C)CCC3(C)C)C1
InChIKey: QBAULHNXDNFOSH-ZUAYEZCDSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR beta
Measurement: Ki = 556 nM (pChEMBL 6.25)
Descriptors: MW 378.56, ALogP 6.67, HBA 1, HBD 1, PSA 37.3, QED 0.36
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
InChIKey: QXZGBUJJYSLZLT-FDISYFBBSA-N
Target: Olfactory receptor 51E2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H255
Assay: Agonist activity at PSGR/OR51E2 (unknown origin) expressed in human Hana3A cells co-transfected with CRE-Luc by luciferase reporter gene assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1060.23
Compound (SMILES): CC(/C=C/[C@@]1(C)CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: FJIBZFRLRGXSSC-HOBAOKGYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of [3H]-ATRA binding to Retinoic acid receptor RAR gamma
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 380.57, ALogP 6.9, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CC(/C=C/[C@]1(C)CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: FJIBZFRLRGXSSC-HYMPPABESA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR beta
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 380.57, ALogP 6.9, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CC(/C=C/[C@]12CCC[C@@]1(c1ccc3c(c1)C(C)(C)CCC3(C)C)C2)=C\C(=O)O
InChIKey: WYLRCUSVWGFVQB-FCYKCFNLSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR alpha
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 378.56, ALogP 6.43, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
InChIKey: QYSXJUFSXHHAJI-YRZJJWOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.65, ALogP 7.62, HBA 1, HBD 1, PSA 20.23, QED 0.5
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@]2(N)CCC3C=C(O)C=CC3C2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
InChIKey: IWDKQFKJJQRUSL-XKZJSZITSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for the binding affinity in comparison with [3H][p-Cl-Phe4]-DPDPE (opioid receptor delta selective ligand)
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 673.86, ALogP 1.96, HBA 9, HBD 7, PSA 199.95, QED 0.23
Compound (SMILES): O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: ORZXYSPOAVJYRU-HOTGVXAUSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Bos taurus
UniProt: Q9XTA2
Assay: Inhibition of POP in bovine serum using Z-Gly-Pro-NH-Mec fluorimetric substrate
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 330.38, ALogP 1.98, HBA 4, HBD 0, PSA 66.92, QED 0.79
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: OPZKBPQVWDSATI-KHPPLWFESA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 417.63, ALogP 7.05, HBA 3, HBD 2, PSA 58.56, QED 0.2
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1Cl
InChIKey: LINPIYWFGCPVIE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 197.45, ALogP 3.35, HBA 1, HBD 1, PSA 20.23, QED 0.68
Compound (SMILES): CC(/C=C/C1=C(c2ccc3c(c2)C(C)(C)CCC3(C)C)CCC1)=C\C(=O)O
InChIKey: VYBMNAKWMZVNRX-WDWAOICLSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of [3H]-ATRA binding to Retinoic acid receptor RAR gamma
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 364.53, ALogP 6.56, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): CC(/C=C/[C@@H]1CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: HOAYGRVRYIUNNV-KNPWSOMWSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR beta
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 366.55, ALogP 6.51, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): CC(/C=C/C1=C(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CCC1)=C\C(=O)O
InChIKey: GMUNIMQISYVYQW-PKAMWHFSSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR beta
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 378.56, ALogP 6.87, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CC(/C=C/[C@H]1CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: HOAYGRVRYIUNNV-HOMFKRFTSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of [3H]-ATRA binding to Retinoic acid receptor RAR gamma
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 366.55, ALogP 6.51, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(N)=O
InChIKey: YVUUZAPYLPWFHE-HXFGRODQSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibition against Leucyl aminopeptidase from pig kidney.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 459.55, ALogP -1.11, HBA 6, HBD 4, PSA 159.06, QED 0.39
Compound (SMILES): C=C1C[C@H](c2ccc3c(c2)C(C)(C)CCC3(C)C)[C@@H](/C=C/C(C)=C/C(=O)O)C1
InChIKey: QBAULHNXDNFOSH-UATHDLFFSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of [3H]-ATRA binding to Retinoic acid receptor RAR gamma
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 378.56, ALogP 6.67, HBA 1, HBD 1, PSA 37.3, QED 0.36
Compound (SMILES): N#Cc1ccc(NCCNCC(=O)N2CCC[C@H]2C#N)nc1
InChIKey: VFFZWMWTUSXDCB-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: In vitro inhibitory activity against Dipeptidyl peptidase IV (DPP-IV) extracted from rat plasma.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 298.35, ALogP 0.47, HBA 6, HBD 2, PSA 104.84, QED 0.74
Compound (SMILES): O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+]
InChIKey: KPHWPUGNDIVLNH-UHFFFAOYSA-M
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 296.15, ALogP 4.36, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: WNZBBTJFOIOEMP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membranes by scintillation counting
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 377.89, ALogP 4.28, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): N=C(N)NCC1COc2ccccc2O1
InChIKey: HIUVKVDQFXDZHU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 207.23, ALogP 0.31, HBA 3, HBD 3, PSA 80.36, QED 0.48
Compound (SMILES): COc1ccc(CNc2nc(N(CCO)CCO)nc3c2ncn3C(C)C)cc1
InChIKey: NQVIIUBWMBHLOZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of his-tagged recombinant human PDE10A catalytic domain (S439 to A766 residues) expressed in Escherichia coli BL21(DE3) using [3H]-cAMP as substrate incubated for 10 mins by SPA assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 400.48, ALogP 1.82, HBA 9, HBD 3, PSA 108.56, QED 0.47
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: PLSQJQBMTUJOLL-CYBMUJFWSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 374.88, ALogP 3.99, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): C[C@H](N)CN1CCc2ccc(Br)cc21
InChIKey: QGRQJMXAQYGAKK-QMMMGPOBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 255.16, ALogP 2.16, HBA 2, HBD 1, PSA 29.26, QED 0.88
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1
InChIKey: VHXNKPBCCMUMSW-FQEVSTJZSA-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 393.36, ALogP 1.99, HBA 8, HBD 1, PSA 124.56, QED 0.31
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1)C(=O)O
InChIKey: POVZJFCCQNWRJN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity against human Peroxisome proliferator activated receptor delta in CV-1 cell was determined
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 518.41, ALogP 5.77, HBA 6, HBD 1, PSA 94.68, QED 0.36
Compound (SMILES): CCCN1CCc2nn3ccccc3c2C1
InChIKey: URWBDIMBZFWGSF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Effective concentration required for agonistic activity against human D3 receptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 215.3, ALogP 2.1, HBA 3, HBD 0, PSA 20.54, QED 0.76
Compound (SMILES): CCCN(CCC)[C@H]1CCc2nn3ccccc3c2C1
InChIKey: PWWITWFCENNJEP-AWEZNQCLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Effective concentration required for agonistic activity against human Dopamine receptor D3
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 271.41, ALogP 3.31, HBA 3, HBD 0, PSA 20.54, QED 0.83
Compound (SMILES): Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIKey: IZUPBVBPLAPZRR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.34, ALogP 4.66, HBA 1, HBD 1, PSA 20.23, QED 0.53
Compound (SMILES): COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O
InChIKey: XJQPQKLURWNAAH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.43, ALogP 4.01, HBA 3, HBD 2, PSA 58.56, QED 0.64
Compound (SMILES): C=C1C[C@@H](/C=C/C(C)=C/C(=O)O)[C@@H](c2ccc3c(c2)C(C)(C)CCC3(C)C)C1
InChIKey: QBAULHNXDNFOSH-ZUAYEZCDSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR gamma
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 378.56, ALogP 6.67, HBA 1, HBD 1, PSA 37.3, QED 0.36
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
InChIKey: QXZGBUJJYSLZLT-FDISYFBBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human cloned Bradykinin receptor B2 expressed in CHO cells by [3H]bradykinin displacement.
Measurement: Ki = 0.065 nM (pChEMBL 10.1899995803833)
Descriptors: MW 1060.23
Compound (SMILES): CC(/C=C/[C@@]1(C)CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: FJIBZFRLRGXSSC-HOBAOKGYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR alpha
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 380.57, ALogP 6.9, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CC(/C=C/[C@]1(C)CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: FJIBZFRLRGXSSC-HYMPPABESA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR gamma
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 380.57, ALogP 6.9, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CC(/C=C/[C@]12CCC[C@@]1(c1ccc3c(c1)C(C)(C)CCC3(C)C)C2)=C\C(=O)O
InChIKey: WYLRCUSVWGFVQB-FCYKCFNLSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR beta
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 378.56, ALogP 6.43, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
InChIKey: QYSXJUFSXHHAJI-YRZJJWOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.65, ALogP 7.62, HBA 1, HBD 1, PSA 20.23, QED 0.5
Compound (SMILES): O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: ORZXYSPOAVJYRU-HOTGVXAUSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of POP (unknown origin) using (Z)-Gly-Pro-p-nitroanilide as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 330.38, ALogP 1.98, HBA 4, HBD 0, PSA 66.92, QED 0.79
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: OPZKBPQVWDSATI-KHPPLWFESA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.63, ALogP 7.05, HBA 3, HBD 2, PSA 58.56, QED 0.2
Compound (SMILES): CC(/C=C/C1=C(c2ccc3c(c2)C(C)(C)CCC3(C)C)CCC1)=C\C(=O)O
InChIKey: VYBMNAKWMZVNRX-WDWAOICLSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR alpha
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 364.53, ALogP 6.56, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): CC(/C=C/[C@@H]1CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: HOAYGRVRYIUNNV-KNPWSOMWSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR gamma
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 366.55, ALogP 6.51, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): CC(/C=C/C1=C(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CCC1)=C\C(=O)O
InChIKey: GMUNIMQISYVYQW-PKAMWHFSSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR gamma
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 378.56, ALogP 6.87, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CC(/C=C/[C@H]1CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: HOAYGRVRYIUNNV-HOMFKRFTSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR alpha
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 366.55, ALogP 6.51, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): C=C1C[C@H](c2ccc3c(c2)C(C)(C)CCC3(C)C)[C@@H](/C=C/C(C)=C/C(=O)O)C1
InChIKey: QBAULHNXDNFOSH-UATHDLFFSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR alpha
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 378.56, ALogP 6.67, HBA 1, HBD 1, PSA 37.3, QED 0.36
Compound (SMILES): N#Cc1ccc(NCCNCC(=O)N2CCC[C@H]2C#N)nc1
InChIKey: VFFZWMWTUSXDCB-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibitory activity against Dipeptidyl peptidase IV (DPP-IV) extracted from human plasma.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 298.35, ALogP 0.47, HBA 6, HBD 2, PSA 104.84, QED 0.74
Compound (SMILES): O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+]
InChIKey: KPHWPUGNDIVLNH-UHFFFAOYSA-M
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 296.15, ALogP 4.36, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: WNZBBTJFOIOEMP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-7-OH-DPAT from DRD3 in rat olfactory tubercle by scintillation counting
Measurement: Ki = 1024 nM (pChEMBL 5.989999771118164)
Descriptors: MW 377.89, ALogP 4.28, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): N=C(N)NCC1COc2ccccc2O1
InChIKey: HIUVKVDQFXDZHU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 207.23, ALogP 0.31, HBA 3, HBD 3, PSA 80.36, QED 0.48
Compound (SMILES): COc1ccc(CNc2nc(N(CCO)CCO)nc3c2ncn3C(C)C)cc1
InChIKey: NQVIIUBWMBHLOZ-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of full-length recombinant human PDE11A using [3H]-cAMP as substrate incubated for 10 mins by SPA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.48, ALogP 1.82, HBA 9, HBD 3, PSA 108.56, QED 0.47
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: PLSQJQBMTUJOLL-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 374.88, ALogP 3.99, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): C[C@H](N)CN1CCc2ccc(Br)cc21
InChIKey: QGRQJMXAQYGAKK-QMMMGPOBSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 255.16, ALogP 2.16, HBA 2, HBD 1, PSA 29.26, QED 0.88
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1
InChIKey: VHXNKPBCCMUMSW-FQEVSTJZSA-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 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 393.36, ALogP 1.99, HBA 8, HBD 1, PSA 124.56, QED 0.31
Compound (SMILES): CCCN1CCc2nn3ccccc3c2C1
InChIKey: URWBDIMBZFWGSF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Effective concentration required for agonistic activity against human D4.2 receptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 215.3, ALogP 2.1, HBA 3, HBD 0, PSA 20.54, QED 0.76
Compound (SMILES): CCCN(CCC)[C@H]1CCc2nn3ccccc3c2C1
InChIKey: PWWITWFCENNJEP-AWEZNQCLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Effective concentration required for agonistic activity against human D4.2 receptor
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 271.41, ALogP 3.31, HBA 3, HBD 0, PSA 20.54, QED 0.83
Compound (SMILES): Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIKey: IZUPBVBPLAPZRR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 266.34, ALogP 4.66, HBA 1, HBD 1, PSA 20.23, QED 0.53
Compound (SMILES): COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O
InChIKey: XJQPQKLURWNAAH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.43, ALogP 4.01, HBA 3, HBD 2, PSA 58.56, QED 0.64
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
InChIKey: QXZGBUJJYSLZLT-FDISYFBBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards Bradykinin receptor B2 in human S34 clone cells
Measurement: Ki = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 1060.23
Compound (SMILES): CC(/C=C/[C@@]1(C)CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: FJIBZFRLRGXSSC-HOBAOKGYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR beta
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 380.57, ALogP 6.9, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CC(/C=C/[C@]12CCC[C@@]1(c1ccc3c(c1)C(C)(C)CCC3(C)C)C2)=C\C(=O)O
InChIKey: WYLRCUSVWGFVQB-FCYKCFNLSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR gamma
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 378.56, ALogP 6.43, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
InChIKey: QYSXJUFSXHHAJI-YRZJJWOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.65, ALogP 7.62, HBA 1, HBD 1, PSA 20.23, QED 0.5