lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(N2CCN(CCCCCCN3CCN(c4cccc(Cl)c4)CC3)CC2)c1
InChIKey: LHRSLSNYJPWXLS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 471.09, ALogP 4.85, HBA 5, HBD 0, PSA 22.19, QED 0.46
Compound (SMILES): O=C(NCc1ccccc1F)c1cccs1
InChIKey: OSVGMRRNTWTZGC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 235.28, ALogP 2.82, HBA 2, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): O=C(Nc1ccc2[nH]ccc2c1)c1cccs1
InChIKey: NATNBAQTCHTIFV-UHFFFAOYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 242.3, ALogP 3.48, HBA 2, HBD 2, PSA 44.89, QED 0.71
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](CC)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: JCEIHOKCTXCFBI-SJQSDZARSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 15 mins by fluorimetric assay
Measurement: IC50 = 161.3 nM (pChEMBL 6.789999961853027)
Descriptors: MW 636.91, ALogP 5.42, HBA 10, HBD 2, PSA 126.82, QED 0.18
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](Cc3ccccc3)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: VRSPHWOZMHPVOQ-BWBAVGLMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 15 mins by fluorimetric assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 698.98, ALogP 6.26, HBA 10, HBD 2, PSA 126.82, QED 0.14
Compound (SMILES): CCCCC(Sc1nc(OCCc2ccc(C)cc2)cc(OCCc2ccc(C)cc2)n1)C(=O)O
InChIKey: BUCFYPOIQPKROS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase-mediated product formation from arachidonic acid after 5 to 10 mins by HPLC analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 494.66, ALogP 6.07, HBA 6, HBD 1, PSA 81.54, QED 0.22
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: AXESYCSCGBQJBL-SZPBEECKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 15 mins by fluorimetric assay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 622.88, ALogP 5.03, HBA 10, HBD 2, PSA 126.82, QED 0.2
Compound (SMILES): CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: RTHCYVBBDHJXIQ-INIZCTEOSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[N-]=[N+]=N[C@@H]1CN[C@@H](C(=O)C[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(N)=O)C1
InChIKey: UIFYTEOOMAYGNL-RUWOQTFVSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against neuronal nitric oxide synthase (nNOS); Range is 50-100 uM
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 355.36, ALogP -1.04, HBA 7, HBD 4, PSA 214.5, QED 0.06
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)N[C@@H]1CN[C@@H](C(N)=O)C1)N[N+](=O)[O-].O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SNMRTURMRZKVDV-BNJBZVRKSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibitory activity against inducible nitric oxide synthase (iNOS)
Measurement: Ki = 441000 nM (pChEMBL 3.359999895095825)
Descriptors: MW 330.35, ALogP -3.27, HBA 7, HBD 7, PSA 201.29, QED 0.08
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[N-]=[N+]=N[C@H]1CN[C@@H](C(=O)N[C@H](CCCNC(=N)N[N+](=O)[O-])C(N)=O)C1
InChIKey: IOQUUUGEVYJADN-JEFWNKQSSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against neuronal nitric oxide synthase (nNOS); Range is 50-100 uM
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 356.35, ALogP -1.92, HBA 7, HBD 6, PSA 224.03, QED 0.04
Compound (SMILES): N=C(NCCC[C@@H](N)C(=O)N1C[C@H](N)C[C@@H]1C(N)=O)N[N+](=O)[O-].O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FBLOOQCJQUJYQJ-JEFWNKQSSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against neuronal nitric oxide synthase (nNOS)
Measurement: IC50 ~ 100000 nM (pChEMBL 4)
Descriptors: MW 330.35, ALogP -3.19, HBA 7, HBD 6, PSA 206.49, QED 0.09
Compound (SMILES): N=C(NCCC[C@@H](NC(=O)[C@H]1C[C@H](N)CN1)C(N)=O)N[N+](=O)[O-].O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YFHSUHTUGQFSOG-ZJWYQBPBSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against neuronal nitric oxide synthase (nNOS); Range is 50-100 uM
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 330.35, ALogP -3.27, HBA 7, HBD 7, PSA 201.29, QED 0.08
Compound (SMILES): N=C(NCCC[C@@H](NC(=O)[C@H]1C[C@@H](N)CN1)C(N)=O)N[N+](=O)[O-].O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YFHSUHTUGQFSOG-JEFWNKQSSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against neuronal nitric oxide synthase (nNOS); Range is 50-100 uM
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 330.35, ALogP -3.27, HBA 7, HBD 7, PSA 201.29, QED 0.08
Compound (SMILES): N=C(NCCC[C@H](NC(=O)[C@H]1C[C@@H](N)CN1)C(N)=O)N[N+](=O)[O-].O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YFHSUHTUGQFSOG-ZEQLNYICSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against neuronal nitric oxide synthase (nNOS); Range is 50-100 uM
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 330.35, ALogP -3.27, HBA 7, HBD 7, PSA 201.29, QED 0.08
Compound (SMILES): N=C(NCCC[C@H](NC(=O)[C@H]1C[C@H](N)CN1)C(N)=O)N[N+](=O)[O-].O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YFHSUHTUGQFSOG-BNJBZVRKSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against neuronal nitric oxide synthase (nNOS); Range is 50-100 uM
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 330.35, ALogP -3.27, HBA 7, HBD 7, PSA 201.29, QED 0.08
Compound (SMILES): NC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CC=C(c2c[nH]c3c(F)cccc23)CC1
InChIKey: PNTQCYZWFHYKJG-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 419.5, ALogP 4.2, HBA 3, HBD 2, PSA 71.35, QED 0.65
Compound (SMILES): [3H]C([3H])([3H])Oc1cncc(C#Cc2ccccn2)c1
InChIKey: VRTFKUFTEWQHDD-RLXJOQACSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity towards mGlu5 receptors in rat brain membranes was evaluated
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 210.24, ALogP 1.89, HBA 3, HBD 0, PSA 35.01, QED 0.67
Compound (SMILES): [3H]C([3H])([3H])OCc1cncc(C#Cc2csc(C)n2)c1
InChIKey: AWDRAHDWMICWJM-BHTRQJOGSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Binding affinity towards human mGlu5 receptors expressed in LtK-cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 244.32, ALogP 2.39, HBA 4, HBD 0, PSA 35.01, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CCCC[C@H]2C(=O)NO)cc1
InChIKey: BDCJZZXWIQJYLP-UXHICEINSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 418.52, ALogP 2.95, HBA 5, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): CCOC(=O)C1CN(CCCCN2C(=O)c3cc(Cl)ccc3S2(=O)=O)CCC1c1ccccc1
InChIKey: IPBOROXXRHATRV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against human Alpha-1b adrenergic receptor was evaluated by cloned receptor binding assay
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 505.04, ALogP 3.93, HBA 6, HBD 0, PSA 83.99, QED 0.4
Compound (SMILES): OC[C@H]1N[C@H](CO)[C@H](O)C(O)[C@H]1O
InChIKey: CLVUFWXGNIFGNC-ZXXMMSQZSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Ki value against bovine alpha-L-fucosidase
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 193.2, ALogP -3.61, HBA 6, HBD 6, PSA 113.18, QED 0.27
Compound (SMILES): N[C@H](CCCC(=O)O)C(=O)O
InChIKey: OYIFNHCXNCRBQI-SCSAIBSYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 161.16, ALogP -0.35, HBA 3, HBD 3, PSA 100.62, QED 0.51
Compound (SMILES): C(#Cc1ccccc1)COc1nsnc1[C@H]1CN2CC[C@@H]1C2
InChIKey: YTPZYIBUXWNHIP-CABCVRRESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Stimulation of cAMP in CHO cells expressing human m2 receptor
Measurement: EC50 = 1075 nM (pChEMBL 5.96999979019165)
Descriptors: MW 311.41, ALogP 2.39, HBA 5, HBD 0, PSA 38.25, QED 0.82
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CNC(=O)CN
InChIKey: XZQBKIYIWLHZIO-WMLDXEAASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 303.41, ALogP 0.89, HBA 3, HBD 2, PSA 75.43, QED 0.79
Compound (SMILES): CN1CC[C@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
InChIKey: GMHADIRIDUBUJL-QZLCNWOESA-N
Target: Gastricsin (SINGLE PROTEIN), Homo sapiens
UniProt: P20142
Assay: Inhibitory concentration against Gastricsin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 638.81, ALogP 2.87, HBA 7, HBD 5, PSA 165.75, QED 0.23
Compound (SMILES): CN1CCC([C@@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
InChIKey: GMHADIRIDUBUJL-HIMXKBDZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 638.81, ALogP 2.87, HBA 7, HBD 5, PSA 165.75, QED 0.23
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@H]1c1ccccc1
InChIKey: FBOUYBDGKBSUES-FCHUYYIVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity for rat heart muscarinic acetylcholine receptor M2 using [3H]quinuclidinyl benzilate
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 362.47, ALogP 3.86, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): C=CCN1CCN([C@@H](c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: PAIJMERJJOWHIB-DEOSSOPVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor using [3H]- -DAMGO (1.5 nM) as radioligand in rat brain membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.56, ALogP 4.06, HBA 3, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: QSSNQOOVGHTMHO-RTNMLALUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu receptor by cell based assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 636.75, ALogP 2.15, HBA 5, HBD 5, PSA 166.49, QED 0.15
Compound (SMILES): c1ccc([C@@H](C2CC3CC3C2)N2CCCCC2)cc1
InChIKey: ZNUHCCMRLCJRTH-HLYMMOCJSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Binding affinity to sigma site of Phencyclidine receptor by displacement of [3H]-(+)-SKF- 10,047
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 255.41, ALogP 4.26, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): c1ccc([C@H](C2CC3CC3C2)N2CCCCC2)cc1
InChIKey: ZNUHCCMRLCJRTH-VHYNJHTPSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Binding affinity to sigma site of Phencyclidine receptor by displacement of [3H]-(+)-SKF- 10,047
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 255.41, ALogP 4.26, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): Cc1cc(Cl)ccc1-c1nc2c(cc1-c1ccc(Cl)cc1)C(NC(=O)C(O)C(F)(F)F)CC(C)(C)O2
InChIKey: CHLLVQZFMABVHW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 539.38, ALogP 6.67, HBA 4, HBD 2, PSA 71.45, QED 0.39
Compound (SMILES): CCC[C@](C)(O)[C@@H]1CC23C=C[C@]1(OC)[C@H]1Oc4c(O)ccc5c4C12CCN(C)C3C5
InChIKey: CAHCBJPUTCKATP-PRHRQKLRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 in guinea pig brain membranes using [3H]Cl-DPDPE
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 411.54, ALogP 3.16, HBA 5, HBD 2, PSA 62.16, QED 0.75
Compound (SMILES): CO[C@@H](C)[C@@H]1CC23C=C[C@]1(OC)[C@H]1Oc4c(O)ccc5c4C12CCN(C)C3C5
InChIKey: DRJFACWZQYBMLO-CDTUDGABSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against cloned human Opioid receptor delta 1 transfected onto CHO cells using [3H]Cl-DPDPE
Measurement: Ki = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 383.49, ALogP 2.65, HBA 5, HBD 1, PSA 51.16, QED 0.81
Compound (SMILES): CO[C@H](C)[C@@H]1CC23C=C[C@]1(OC)[C@H]1Oc4c(O)ccc5c4C12CCN(C)C3C5
InChIKey: DRJFACWZQYBMLO-LYSZIEQMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against cloned human Opioid receptor delta 1 transfected onto CHO cells using [3H]Cl-DPDPE
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 383.49, ALogP 2.65, HBA 5, HBD 1, PSA 51.16, QED 0.81
Compound (SMILES): CCO[C@@H](C)[C@@H]1CC23C=C[C@]1(OC)[C@H]1Oc4c(O)ccc5c4C12CCN(C)C3C5
InChIKey: YLGFGFSODXCCQV-RQHHNQSQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 in guinea pig brain membranes using [3H]Cl-DPDPE
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 397.52, ALogP 3.04, HBA 5, HBD 1, PSA 51.16, QED 0.79
Compound (SMILES): CCC[C@@](C)(O)[C@@H]1CC23C=C[C@]1(OC)[C@H]1Oc4c(O)ccc5c4C12CCN(C)C3C5
InChIKey: CAHCBJPUTCKATP-QQAQEGDCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 in guinea pig brain membranes using [3H]Cl-DPDPE
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 411.54, ALogP 3.16, HBA 5, HBD 2, PSA 62.16, QED 0.75
Compound (SMILES): C[N+](C)(CCOc1ccccc1)CC1COC(c2ccccc2)(c2ccccc2)O1
InChIKey: GTHCXFVEFGHMCA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 24.54 nM (pChEMBL 7.610000133514404)
Descriptors: MW 404.53, ALogP 4.46, HBA 3, HBD 0, PSA 27.69, QED 0.52
Compound (SMILES): CN(CCOc1ccccc1)CC1COC(c2ccccc2)(c2ccccc2)O1
InChIKey: MYMXZYVALFYXSE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 389.5, ALogP 4.31, HBA 4, HBD 0, PSA 30.93, QED 0.57
Compound (SMILES): CC/C=N/OCC(O)CNC(C)(C)C
InChIKey: AJULDGAPFSVVHF-WUXMJOGZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Binding affinity to bovine lung membrane adrenergic beta-2 receptor
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 202.3, ALogP 1.15, HBA 4, HBD 2, PSA 53.85, QED 0.5
Compound (SMILES): Nc1nc2c(s1)Cc1ccccc1-2
InChIKey: XXHWFLFMSNXBLK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK4
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 188.25, ALogP 2.3, HBA 3, HBD 1, PSA 38.91, QED 0.59
Compound (SMILES): CCO/N=C/C(O)CNC(C)(C)C
InChIKey: XTWDPMSYYKHNOK-YRNVUSSQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Binding affinity to bovine lung membrane adrenergic beta-2 receptor
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 188.27, ALogP 0.76, HBA 4, HBD 2, PSA 53.85, QED 0.49
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+](C)(C)C4CCOCC4)cc2)CCC3)cc1
InChIKey: XNHZXMPLVSJQFK-UHFFFAOYSA-O
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 495.69, ALogP 6.78, HBA 2, HBD 1, PSA 38.33, QED 0.38
Compound (SMILES): COC(=O)[C@H](c1ccc(Cl)cc1)[C@H]1CCCCN1
InChIKey: DJLLHNLJLSEKHJ-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 267.76, ALogP 2.74, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): N=C(N)N/N=C/c1ccc2c(c1)OCO2
InChIKey: FVNHMHIVPIUGPW-UUILKARUSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 receptor expressed in HEK293T cells cotransfected with beta-2 receptor assessed as cAMP production by BRET assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 206.21, ALogP 0.23, HBA 4, HBD 3, PSA 92.72, QED 0.37
Compound (SMILES): COC(=O)[C@H](c1ccc(C)cc1)[C@H]1CCCCN1
InChIKey: WJZNCJIOIACDBR-ZIAGYGMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 247.34, ALogP 2.39, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): COC(=O)[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCCCN1
InChIKey: JUKMAYKVHWKRKY-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 302.2, ALogP 3.39, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N)cc1Cl
InChIKey: VDANGULDQQJODZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.76, ALogP 2.42, HBA 4, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): c1ccc(C(OCCCc2c[nH]cn2)c2ccccc2)cc1
InChIKey: LJIRQKCQUPMGIY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 292.38, ALogP 4.15, HBA 2, HBD 1, PSA 37.91, QED 0.66
Compound (SMILES): Fc1ccc(C(OCCCc2c[nH]cn2)c2ccc(F)cc2)cc1
InChIKey: SNICMGDUOVKOPQ-UHFFFAOYSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 328.36, ALogP 4.43, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): CC(C)Oc1cccnc1N(C)C1CCN(Cc2ccccc2)CC1
InChIKey: WFLHEXUTTRRXFJ-UHFFFAOYSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 339.48, ALogP 3.97, HBA 4, HBD 0, PSA 28.6, QED 0.8
Compound (SMILES): COc1ccc2[nH]c3c(C)c4cc[n+](C)cc4c(C)c3c2c1
InChIKey: RDBUEZAMXPXNRH-UHFFFAOYSA-O
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 291.37, ALogP 3.92, HBA 1, HBD 1, PSA 28.9, QED 0.53
Compound (SMILES): NCCCC(NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: AOFNEGJMWUVJQQ-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human recombinant KLK1 expressed in Escherichia coli using Bachem I-1295 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.46, ALogP 5.33, HBA 6, HBD 2, PSA 99.88, QED 0.38
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1
InChIKey: ORZROTLRYOYVPB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 567.6, ALogP 5.03, HBA 10, HBD 1, PSA 124.13, QED 0.19
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MENQCIVHHONJLU-YZRLXODZSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Homo sapiens
UniProt: O15399
Assay: Negative allosteric modulation of GluN2D receptor (unknown origin) expressed in xenopus laevis oocytes assessed as reduction in glycine-induced channel current by two electrode voltage clamp method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.57, ALogP 4.42, HBA 4, HBD 1, PSA 80.67, QED 0.71
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DIJBBUIOWGGQOP-QGVNFLHTSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Positive allosteric modulation of GluN2B receptor (unknown origin) expressed in xenopus laevis oocytes assessed as increase in glycine-induced channel current by two electrode voltage clamp method
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 396.55, ALogP 4.34, HBA 4, HBD 1, PSA 80.67, QED 0.57
Compound (SMILES): O=C(O)C(=O)O.OC1(c2ccc(I)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: WRPOZQFPVOIPSJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 94.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 432.31, ALogP 4.26, HBA 2, HBD 2, PSA 39.26, QED 0.61
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(NCc1cccs1)c1sccc12
InChIKey: BKTIMQBBWPUUCH-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 461.98, ALogP 4.5, HBA 9, HBD 1, PSA 89.25, QED 0.41
Compound (SMILES): COc1cccc2[nH]cc(CN3CCC(O)(c4ccc(I)cc4)CC3)c12.O=C(O)C(=O)O
InChIKey: GXZAKHNZDZWTDH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 462.33, ALogP 4.26, HBA 3, HBD 2, PSA 48.49, QED 0.57
Compound (SMILES): COc1ccc2[nH]cc(CN3CCC(O)(c4ccc(I)cc4)CC3)c2c1.O=C(O)C(=O)O
InChIKey: GLMVMQXWYMJJQA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 462.33, ALogP 4.26, HBA 3, HBD 2, PSA 48.49, QED 0.57
Compound (SMILES): COc1ccc2[nH]cc(CN3CCC(O)(c4ccccc4)CC3)c2c1.O=C(O)C(=O)O
InChIKey: DIKGPWVGRRHAKZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 2927 nM (pChEMBL 5.53000020980835)
Descriptors: MW 336.44, ALogP 3.66, HBA 3, HBD 2, PSA 48.49, QED 0.76
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(NCc2cccs2)c2sccc23)c1
InChIKey: SEFPJLPOFRMGEV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 455.59, ALogP 4.46, HBA 9, HBD 1, PSA 89.25, QED 0.42
Compound (SMILES): O=C(O)C(=O)O.OC1(c2ccc(Br)cc2)CCN(Cc2c[nH]c3ccc(OCCF)cc23)CC1
InChIKey: JAJJLYDIXJELRC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 447.35, ALogP 4.76, HBA 3, HBD 2, PSA 48.49, QED 0.57
Compound (SMILES): COc1cccc2[nH]cc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)c12.O=C(O)C(=O)O
InChIKey: FTWLMQRWYILDDU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 376.46, ALogP 3.66, HBA 4, HBD 2, PSA 66.05, QED 0.57
Compound (SMILES): CN(Cc1ccccc1)c1nc2c(S(=O)(=O)c3cccc(Cl)c3)nnn2c2ccsc12
InChIKey: AFEOLFPUJYURJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human recombinant 5HT6 receptor expressed in HEK293 cells by radioligand displacement assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 469.98, ALogP 4.46, HBA 8, HBD 0, PSA 80.46, QED 0.38
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)c1nnn2c1nc(NCc1ccc3c(c1)OCO3)c1sccc12
InChIKey: YVFSTSJRIZSJNK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 544.41, ALogP 4.28, HBA 10, HBD 1, PSA 107.71, QED 0.35
Compound (SMILES): O=C(O)C(=O)O.OC1(c2ccc(Br)cc2)CCN(Cc2c[nH]c3cccc(OCCF)c23)CC1
InChIKey: PXUGVMBTUUMPQD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 447.35, ALogP 4.76, HBA 3, HBD 2, PSA 48.49, QED 0.57
Compound (SMILES): CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: YOZKWQSSNGTVAW-JMAPEOGHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 561.72, ALogP 5.61, HBA 5, HBD 2, PSA 99.18, QED 0.39
Compound (SMILES): COc1ccc2[nH]cc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)c2c1.O=C(O)C(=O)O
InChIKey: OBIVCDXDPAEMMC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 68.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 376.46, ALogP 3.66, HBA 4, HBD 2, PSA 66.05, QED 0.57
Compound (SMILES): O=C(O)C(=O)O.OC1(c2ccc(Br)cc2)CCN(Cc2c[nH]c3ncccc23)CC1
InChIKey: RREXTSILCFSOLM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 2983 nM (pChEMBL 5.53000020980835)
Descriptors: MW 386.29, ALogP 3.81, HBA 3, HBD 2, PSA 52.15, QED 0.72
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cnccn2)ccc1O
InChIKey: NUBCWGBHAYLKBS-FRKPEAEDSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.26, ALogP 0.95, HBA 6, HBD 2, PSA 96.7, QED 0.64
Compound (SMILES): C[C@H]1C/C=C/[C@@H](O)[C@@H](O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1
InChIKey: NHAQNKDEUQPSIX-DXOCLGOBSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 334.37, ALogP 2.12, HBA 6, HBD 4, PSA 107.22, QED 0.43
Compound (SMILES): COc1ccc(/C=C/C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: BUHRXTFCHFVRAR-VMPITWQZSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 331.33, ALogP 2.36, HBA 7, HBD 0, PSA 96.49, QED 0.33
Compound (SMILES): O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O
InChIKey: HNECGPFIYSOYHF-HZLVTQRSSA-N
Target: Ribose-5-phosphate isomerase B (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKD7
Assay: Competitive inhibition of Mycobacterium tuberculosis RPIB using D-ribose-5-phosphate as substrate
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 246.11, ALogP -2.74, HBA 6, HBD 6, PSA 164.75, QED 0.27
Compound (SMILES): O=C(O)c1cc2sccc2s1
InChIKey: GVZXSZWCZGKLRS-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells after 1 hr by dynamic mass redistribution assay
Measurement: EC50 = 42400 nM (pChEMBL 4.369999885559082)
Descriptors: MW 184.24, ALogP 2.66, HBA 3, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): Cc1cccc(N2CCN(CCCCCCN3CCN(c4ccccc4)CC3)CC2)c1
InChIKey: AWPASOZUABXVOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A receptor in rat CRL:CD(SD)BR-COBS hippocampus by scintillation spectrometry
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 420.65, ALogP 4.5, HBA 4, HBD 0, PSA 12.96, QED 0.55
Compound (SMILES): c1ccc(N2CCN(CCCCCCN3CCN(c4ccnc5ccccc45)CC3)CC2)cc1
InChIKey: AEQHEVDDTLOOMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A receptor in rat CRL:CD(SD)BR-COBS hippocampus by scintillation spectrometry
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 457.67, ALogP 4.74, HBA 5, HBD 0, PSA 25.85, QED 0.43
Compound (SMILES): Cc1cccc(N2CCN(CCCCCCN3CCN(c4ccccn4)CC3)CC2)c1
InChIKey: GXAJAEYMTGMWDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A receptor in rat CRL:CD(SD)BR-COBS hippocampus by scintillation spectrometry
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 421.63, ALogP 3.89, HBA 5, HBD 0, PSA 25.85, QED 0.57
Compound (SMILES): Cc1cccc(N2CCN(CCCCCCN3CCN(c4cccc(C)n4)CC3)CC2)c1
InChIKey: PBQPCCMEDMVKBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A receptor in rat CRL:CD(SD)BR-COBS hippocampus by scintillation spectrometry
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 435.66, ALogP 4.2, HBA 5, HBD 0, PSA 25.85, QED 0.55
Compound (SMILES): COc1cccc(N2CCN(CCCCCCN3CCN(c4cccc(Cl)c4)CC3)CC2)c1
InChIKey: LHRSLSNYJPWXLS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A receptor in rat CRL:CD(SD)BR-COBS hippocampus by scintillation spectrometry
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 471.09, ALogP 4.85, HBA 5, HBD 0, PSA 22.19, QED 0.46
Compound (SMILES): O=C(Nc1ccc2[nH]ccc2c1)c1cccs1
InChIKey: NATNBAQTCHTIFV-UHFFFAOYSA-N
Target: Chaperone protein dnaK (SINGLE PROTEIN), Escherichia coli
UniProt: C3TRK2
Assay: PUBCHEM_BIOASSAY: ITC - based assay for small molecule DnaK Modulators targeting the beta-domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1033, AID1494, AID1501, AID1503, AID1505]
Measurement: Kd  12700 nM (pChEMBL 4.895999908447266)
Descriptors: MW 242.3, ALogP 3.48, HBA 2, HBD 2, PSA 44.89, QED 0.71
Compound (SMILES): CCCCC(Sc1nc(OCCc2ccc(C)cc2)cc(OCCc2ccc(C)cc2)n1)C(=O)O
InChIKey: BUCFYPOIQPKROS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins by RP-HPLC analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 494.66, ALogP 6.07, HBA 6, HBD 1, PSA 81.54, QED 0.22
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: AXESYCSCGBQJBL-SZPBEECKSA-N
Target: Ubiquitin-like modifier-activating enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22314
Assay: Inhibition of recombinant fluorescein-tagged E1 assessed as inhibition of ubiquitin-E1 adduct formation incubated for 15 mins prior to ATP addition measured after 5 mins by SDS PAGE analysis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 622.88, ALogP 5.03, HBA 10, HBD 2, PSA 126.82, QED 0.2
Compound (SMILES): CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: RTHCYVBBDHJXIQ-INIZCTEOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 26121.6 nM (pChEMBL 4.579999923706055)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)N[C@@H]1CN[C@@H](C(N)=O)C1)N[N+](=O)[O-].O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SNMRTURMRZKVDV-BNJBZVRKSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 760000 nM (pChEMBL 3.119999885559082)
Descriptors: MW 330.35, ALogP -3.27, HBA 7, HBD 7, PSA 201.29, QED 0.08
Compound (SMILES): NC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CC=C(c2c[nH]c3c(F)cccc23)CC1
InChIKey: PNTQCYZWFHYKJG-QHCPKHFHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter using [3H]citalopram as radioligand in rat cerebral cortex membranes
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 419.5, ALogP 4.2, HBA 3, HBD 2, PSA 71.35, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CCCC[C@H]2C(=O)NO)cc1
InChIKey: BDCJZZXWIQJYLP-UXHICEINSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 418.52, ALogP 2.95, HBA 5, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): CCOC(=O)C1CN(CCCCN2C(=O)c3cc(Cl)ccc3S2(=O)=O)CCC1c1ccccc1
InChIKey: IPBOROXXRHATRV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against human Alpha-1d adrenergic receptor was evaluated by cloned receptor binding assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 505.04, ALogP 3.93, HBA 6, HBD 0, PSA 83.99, QED 0.4
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CNC(=O)CN
InChIKey: XZQBKIYIWLHZIO-WMLDXEAASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.41, ALogP 0.89, HBA 3, HBD 2, PSA 75.43, QED 0.79
Compound (SMILES): CN1CC[C@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
InChIKey: GMHADIRIDUBUJL-QZLCNWOESA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibitory concentration against Pepsin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 638.81, ALogP 2.87, HBA 7, HBD 5, PSA 165.75, QED 0.23
Compound (SMILES): CN1CCC([C@@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
InChIKey: GMHADIRIDUBUJL-HIMXKBDZSA-N
Target: Gastricsin (SINGLE PROTEIN), Homo sapiens
UniProt: P20142
Assay: Inhibitory concentration against Gastricsin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 638.81, ALogP 2.87, HBA 7, HBD 5, PSA 165.75, QED 0.23
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@H]1c1ccccc1
InChIKey: FBOUYBDGKBSUES-FCHUYYIVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for rat salivary gland muscarinic acetylcholine receptor M3 using [3H]N-methylscopolamine
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 362.47, ALogP 3.86, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): C=CCN1CCN([C@@H](c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: PAIJMERJJOWHIB-DEOSSOPVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 using [3H]- U-69,593 (1.5 nM) as radioligand in guinea pig brain membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.56, ALogP 4.06, HBA 3, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: QSSNQOOVGHTMHO-RTNMLALUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta receptor by cell based assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 636.75, ALogP 2.15, HBA 5, HBD 5, PSA 166.49, QED 0.15
Compound (SMILES): Cc1cc(Cl)ccc1-c1nc2c(cc1-c1ccc(Cl)cc1)C(NC(=O)C(O)C(F)(F)F)CC(C)(C)O2
InChIKey: CHLLVQZFMABVHW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 539.38, ALogP 6.67, HBA 4, HBD 2, PSA 71.45, QED 0.39
Compound (SMILES): CCC[C@](C)(O)[C@@H]1CC23C=C[C@]1(OC)[C@H]1Oc4c(O)ccc5c4C12CCN(C)C3C5
InChIKey: CAHCBJPUTCKATP-PRHRQKLRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 in guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 411.54, ALogP 3.16, HBA 5, HBD 2, PSA 62.16, QED 0.75
Compound (SMILES): CO[C@@H](C)[C@@H]1CC23C=C[C@]1(OC)[C@H]1Oc4c(O)ccc5c4C12CCN(C)C3C5
InChIKey: DRJFACWZQYBMLO-CDTUDGABSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human opioid Opioid receptor kappa 1 transfected onto CHO cells using [3H]U-69593
Measurement: Ki = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 383.49, ALogP 2.65, HBA 5, HBD 1, PSA 51.16, QED 0.81
Compound (SMILES): CO[C@H](C)[C@@H]1CC23C=C[C@]1(OC)[C@H]1Oc4c(O)ccc5c4C12CCN(C)C3C5
InChIKey: DRJFACWZQYBMLO-LYSZIEQMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human Opioid receptor kappa 1 transfected onto CHO cells using [3H]U-69593
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 383.49, ALogP 2.65, HBA 5, HBD 1, PSA 51.16, QED 0.81
Compound (SMILES): CCO[C@@H](C)[C@@H]1CC23C=C[C@]1(OC)[C@H]1Oc4c(O)ccc5c4C12CCN(C)C3C5
InChIKey: YLGFGFSODXCCQV-RQHHNQSQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 in guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 397.52, ALogP 3.04, HBA 5, HBD 1, PSA 51.16, QED 0.79
Compound (SMILES): CCC[C@@](C)(O)[C@@H]1CC23C=C[C@]1(OC)[C@H]1Oc4c(O)ccc5c4C12CCN(C)C3C5
InChIKey: CAHCBJPUTCKATP-QQAQEGDCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 in guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 411.54, ALogP 3.16, HBA 5, HBD 2, PSA 62.16, QED 0.75
Compound (SMILES): CC/C=N/OCC(O)CNC(C)(C)C
InChIKey: AJULDGAPFSVVHF-WUXMJOGZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity at rat brain membrane adrenergic beta-1 receptor
Measurement: IC50 = 26302.68 nM (pChEMBL 4.579999923706055)
Descriptors: MW 202.3, ALogP 1.15, HBA 4, HBD 2, PSA 53.85, QED 0.5
Compound (SMILES): Nc1nc2c(s1)Cc1ccccc1-2
InChIKey: XXHWFLFMSNXBLK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 188.25, ALogP 2.3, HBA 3, HBD 1, PSA 38.91, QED 0.59
Compound (SMILES): CCO/N=C/C(O)CNC(C)(C)C
InChIKey: XTWDPMSYYKHNOK-YRNVUSSQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity at rat brain membrane adrenergic beta-1 receptor
Measurement: IC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 188.27, ALogP 0.76, HBA 4, HBD 2, PSA 53.85, QED 0.49
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+](C)(C)C4CCOCC4)cc2)CCC3)cc1
InChIKey: XNHZXMPLVSJQFK-UHFFFAOYSA-O
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 495.69, ALogP 6.78, HBA 2, HBD 1, PSA 38.33, QED 0.38
Compound (SMILES): COC(=O)[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCCCN1
InChIKey: JUKMAYKVHWKRKY-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35,428 from human DAT expressed in mouse N2A cells after 15 mins by liquid scintillation counting
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 302.2, ALogP 3.39, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N)cc1Cl
InChIKey: VDANGULDQQJODZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 10999.9 nM (pChEMBL 4.960000038146973)
Descriptors: MW 270.76, ALogP 2.42, HBA 4, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): c1ccc(C(OCCCc2c[nH]cn2)c2ccccc2)cc1
InChIKey: LJIRQKCQUPMGIY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at H4 receptor in human SH-SY5Y cells assessed as inhibition of imetit-induced GTPgamma[35S] binding after 30 mins by microbeta scintillation counting method
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 292.38, ALogP 4.15, HBA 2, HBD 1, PSA 37.91, QED 0.66
Compound (SMILES): Fc1ccc(C(OCCCc2c[nH]cn2)c2ccc(F)cc2)cc1
InChIKey: SNICMGDUOVKOPQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.36, ALogP 4.43, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): CC(C)Oc1cccnc1N(C)C1CCN(Cc2ccccc2)CC1
InChIKey: WFLHEXUTTRRXFJ-UHFFFAOYSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.48, ALogP 3.97, HBA 4, HBD 0, PSA 28.6, QED 0.8
Compound (SMILES): COc1ccc2[nH]c3c(C)c4cc[n+](C)cc4c(C)c3c2c1
InChIKey: RDBUEZAMXPXNRH-UHFFFAOYSA-O
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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.37, ALogP 3.92, HBA 1, HBD 1, PSA 28.9, QED 0.53