lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
InChIKey: QFNUTSJINRSJPE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.35, ALogP 2.98, HBA 7, HBD 1, PSA 96.17, QED 0.58
Compound (SMILES): CC[C@@]1(O)C(=O)COc2c1cc1n(c2=O)Cc2c-1nc1cccc(C(C)C)c1c2[Si](C)(C)C
InChIKey: QUZNXHMPHDVLAN-SANMLTNESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 462.62
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(NC2CC2)c2ccccc2n1
InChIKey: GTAZEEQWDBJGNG-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 329.33, ALogP 4.89, HBA 3, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): CC1=C(C#N)C(=O)NC(=O)/C1=C\c1ccc(-c2ccc(C)cc2[N+](=O)[O-])o1
InChIKey: NNYFCPFQGDTGSR-ZSOIEALJSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 35630 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.33, ALogP 3.04, HBA 6, HBD 1, PSA 126.24, QED 0.39
Compound (SMILES): NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
InChIKey: BNQDCRGUHNALGH-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity towards human BDKRB1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 257.25, ALogP -1.76, HBA 7, HBD 7, PSA 148.07, QED 0.24
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: PIMIPFAKNGYRFN-GGDWOXKFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human full length HDAC8 expressed in Escherichia coli after 15 mins by fluorescence assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 599.69, ALogP 2.22, HBA 5, HBD 5, PSA 160.7, QED 0.24
Compound (SMILES): O=C(CCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)NO
InChIKey: DAMGSDKDFKQTGM-GCXHJFECSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human full length HDAC8 expressed in Escherichia coli after 15 mins by fluorescence assay
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 655.76, ALogP 2.35, HBA 6, HBD 7, PSA 188.52, QED 0.08
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cccnc1Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1
InChIKey: ZXWBEPIEIMDBRM-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of InsR
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 475.43, ALogP 6.16, HBA 5, HBD 3, PSA 91.93, QED 0.27
Compound (SMILES): O=C([C@H]1C[C@H](Oc2cccc(F)c2)CN1)N1CCCN(C2CCC2)CC1
InChIKey: XAQNCLSQQYEQMI-RBUKOAKNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled dofetilide human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.46, ALogP 2.02, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): O=C([C@H]1C[C@H](Oc2ccc(F)cc2)CN1)N1CCCN(C2CCC2)CC1
InChIKey: RKXDBMQRODRNSK-RBUKOAKNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled dofetilide human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.46, ALogP 2.02, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIKey: ITAOFSSOVNYZCS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 374.39, ALogP 2.96, HBA 7, HBD 1, PSA 107.77, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1
InChIKey: QSWCWEZCOFJLMS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 299.72, ALogP 4.31, HBA 3, HBD 1, PSA 71.82, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(SCCc2c[nH]cn2)cc1
InChIKey: PQPVHIHIJVIEQG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of muscarinic M3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 260.41, ALogP 4.04, HBA 2, HBD 1, PSA 28.68, QED 0.84
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(=O)o2)cc1
InChIKey: XLHIYUYCSMZCCC-VMPITWQZSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 258.27, ALogP 2.83, HBA 4, HBD 0, PSA 48.67, QED 0.85
Compound (SMILES): CC(=O)N1C[C@@H](Oc2cccc(F)c2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1
InChIKey: USNNNBJEPXKOFF-LEWJYISDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled dofetilide human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.5, ALogP 2.28, HBA 4, HBD 0, PSA 53.09, QED 0.77
Compound (SMILES): COc1cc(NCc2ccccc2)c2ncn(Cc3ccccc3)c2c1
InChIKey: LGTPPQUVUKTIPV-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 343.43, ALogP 4.71, HBA 4, HBD 1, PSA 39.08, QED 0.55
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1CCC(=O)O
InChIKey: SMNCEXHPBATBIT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells assessed as reduction of current amplitude
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 580.72, ALogP 8.46, HBA 4, HBD 2, PSA 93.06, QED 0.11
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccncc3)cc(-c3ccncc3)c2)c1CCC(=O)O
InChIKey: HCBQJHASLYAXLH-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Antagonist activity at FLAG-tagged human BLT2 receptor expressed in HEK293 cells assessed as inhibition of LTB4-stimulated calcium mobilization preincubated for 10 mins before LTB4 challenge
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 582.7, ALogP 7.25, HBA 6, HBD 2, PSA 118.84, QED 0.12
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)n2)c1CCC(=O)O
InChIKey: IQMZIBZJCFEUSM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells assessed as reduction of current amplitude
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 581.71, ALogP 7.86, HBA 5, HBD 2, PSA 105.95, QED 0.12
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccsc3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O
InChIKey: SRPFDFNVILUDAI-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Antagonist activity at FLAG-tagged human BLT2 receptor expressed in HEK293 cells assessed as inhibition of LTB4-stimulated calcium mobilization preincubated for 10 mins before LTB4 challenge
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 630.76, ALogP 8.25, HBA 7, HBD 2, PSA 111.52, QED 0.11
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3cccc(F)c3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O
InChIKey: NMNJWRKGTYNGSA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells assessed as reduction of current amplitude
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 642.72, ALogP 8.33, HBA 6, HBD 2, PSA 111.52, QED 0.1
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccc4c(c3)OCO4)cc(-c3ccccc3F)c2)c1CCC(=O)O
InChIKey: WMYNTTGGSSIVHK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 fluorescence method
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 642.72, ALogP 8.33, HBA 6, HBD 2, PSA 111.52, QED 0.1
Compound (SMILES): O=c1c2ccccc2nc2n1-c1ccccc1/C2=N\O
InChIKey: PMNWPSRSXHKOQI-GHRIWEEISA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Binding affinity to human partial length TRKB (Q547 to G838 residues) expressed in HEK293 cells measured after 1 hr by Kinomescan method
Measurement: Kd = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 263.26, ALogP 1.93, HBA 5, HBD 1, PSA 67.48, QED 0.39
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccccc1c2=O
InChIKey: UXBGZQXHNVNPFT-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.23, ALogP 2.07, HBA 4, HBD 0, PSA 51.96, QED 0.49
Compound (SMILES): CCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: BCIWKKMTBRYQJU-INIZCTEOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 10 mins followed by NADPH addition measured after 7 mins
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 322.45, ALogP 4.01, HBA 4, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: LWURWVOYSYFJSO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.3, ALogP 0.77, HBA 4, HBD 3, PSA 112.57, QED 0.77
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: COFWKVLLSLJLFG-DEPBBLTESA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to cIAP2 BIR3 domain by fluorescence polarization assay
Measurement: Ki = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 887.1, ALogP -0.58, HBA 10, HBD 8, PSA 239.28, QED 0.15
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCCn2cc(nn2)[C@H](c2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)CCCCn2cc(nn2)[C@H](c2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: LOBCZCMHPSMTKA-QATSNOBVSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to cIAP2 BIR3 domain by fluorescence polarization assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 935.15, ALogP 1.5, HBA 14, HBD 6, PSA 242.5, QED 0.15
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCCn2cc(nn2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)CCCCn2cc(nn2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: TYNHJKLQRPJVGS-PSHIGVLGSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to cIAP2 BIR3 domain by fluorescence polarization assay
Measurement: Ki = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 963.2, ALogP 1.89, HBA 14, HBD 6, PSA 242.5, QED 0.13
Compound (SMILES): Cc1cc(C(=O)N[C@@H]2CC(C)(C)Oc3nc(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)cc32)n[nH]1
InChIKey: IDUFEEHNNASCMH-HSZRJFAPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Inhibition of rat cannabinoid CB2 receptor
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 541.87, ALogP 7.44, HBA 4, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): NCCc1ccc(S(=O)(=O)F)cc1
InChIKey: MGSKVZWGBWPBTF-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 203.24, ALogP 0.85, HBA 3, HBD 1, PSA 60.16, QED 0.74
Compound (SMILES): OC(c1ccc(F)c(Cl)c1)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F
InChIKey: DAXGWLCLIPNRDH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.78, ALogP 5.76, HBA 3, HBD 1, PSA 38.05, QED 0.41
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1C[C@@H]2CC[C@H](N3CCCC3)[C@H]1CN2Cc1ccccc1
InChIKey: PTOAIOGDLYUSHV-GVXSCFBNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membrane after 150 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 472.46, ALogP 4.88, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1C[C@H]2CC[C@@H](N3CCCC3)[C@@H]1CN2Cc1ccccc1
InChIKey: PTOAIOGDLYUSHV-SDUSCBPUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membrane after 150 mins by scintillation counting
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 472.46, ALogP 4.88, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): OC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1cccc(Cl)c1Cl)C(F)(F)F
InChIKey: SGKVPHOMCZNDPT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.24, ALogP 6.27, HBA 3, HBD 1, PSA 38.05, QED 0.37
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1C[C@@H]2CC[C@@H](N3CCCC3)[C@H]1CN2Cc1ccccc1
InChIKey: PTOAIOGDLYUSHV-FTBPSBKWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membrane after 150 mins by scintillation counting
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 472.46, ALogP 4.88, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1C[C@H]2CC[C@H](N3CCCC3)[C@@H]1CN2Cc1ccccc1
InChIKey: PTOAIOGDLYUSHV-ZODMCCGTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membrane after 150 mins by scintillation counting
Measurement: Ki = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 472.46, ALogP 4.88, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): COC(=O)N1C[C@@H]2[C@@H](N3CCCC3)CC[C@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: OMVSGZSRXSCVQR-ZYSHUDEJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membrane after 150 mins by scintillation counting
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 440.37, ALogP 3.44, HBA 4, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): COC(=O)N1C[C@H]2[C@H](N3CCCC3)CC[C@@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: OMVSGZSRXSCVQR-LZQZEXGQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membrane after 150 mins by scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 440.37, ALogP 3.44, HBA 4, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): COC(=O)N1C[C@@H]2[C@H](N3CCCC3)CC[C@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: OMVSGZSRXSCVQR-KFKAGJAMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membrane after 150 mins by scintillation counting
Measurement: Ki = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 440.37, ALogP 3.44, HBA 4, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): COC(=O)N1C[C@H]2[C@@H](N3CCCC3)CC[C@@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: OMVSGZSRXSCVQR-MNEFBYGVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membrane after 150 mins by scintillation counting
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 440.37, ALogP 3.44, HBA 4, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): CCC(=O)N1C[C@@H]2[C@@H](N3CCCC3)CC[C@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: OVUUJSWTQQWBBJ-FFZOFVMBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membrane after 150 mins by scintillation counting
Measurement: Ki = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 438.4, ALogP 3.61, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): CCC(=O)N1C[C@H]2[C@H](N3CCCC3)CC[C@@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: OVUUJSWTQQWBBJ-AHRSYUTCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membrane after 150 mins by scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 438.4, ALogP 3.61, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): CCC(=O)N1C[C@@H]2[C@H](N3CCCC3)CC[C@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: OVUUJSWTQQWBBJ-PWIZWCRZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membrane after 150 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 438.4, ALogP 3.61, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): CCC(=O)N1C[C@H]2[C@@H](N3CCCC3)CC[C@@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: OVUUJSWTQQWBBJ-UXPWSPDFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membrane after 150 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 438.4, ALogP 3.61, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(OC[C@@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C
InChIKey: LPAUOXUZGSBGDU-GMNMEAIESA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human recombinant S1P5 receptor expressed in CHO cells by GTPgammaS binding assay
Measurement: EC50 = 59.1 nM (pChEMBL 7.230000019073486)
Descriptors: MW 460.98, ALogP 4.27, HBA 6, HBD 2, PSA 82.36, QED 0.57
Compound (SMILES): COc1ccc2ccc(=O)oc2c1C(C=O)=C(C)C
InChIKey: PBAZKMWQUBDDLZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 7440 nM (pChEMBL 5.130000114440918)
Descriptors: MW 258.27, ALogP 2.79, HBA 4, HBD 0, PSA 56.51, QED 0.48
Compound (SMILES): Cl.NC1CCc2c(c3cc(OCCc4ccc(O)cc4)ccc3n2CCCCCc2ccccc2)C1
InChIKey: BTJJEXVAJXBFPA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Noncompetitive inhibition of EGFR after 30 mins by chemiluminescence ELISA in presence of 25 uM ATP
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 468.64, ALogP 6.2, HBA 4, HBD 2, PSA 60.41, QED 0.27
Compound (SMILES): Cl.NCCc1cn(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)c2ccc(OCCc3ccc(O)cc3)cc12
InChIKey: SXYPQRHYUJDSGQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Noncompetitive inhibition of EGFR after 30 mins by chemiluminescence ELISA in presence of 25 uM ATP
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 530.59, ALogP 7.2, HBA 4, HBD 2, PSA 60.41, QED 0.21
Compound (SMILES): C[C@H](O)C(=O)NC1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: XCFWDLWOCXSJOK-JRTLGTJJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of cannabinoid CB2 receptor
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 505.83, ALogP 6.48, HBA 4, HBD 2, PSA 71.45, QED 0.43
Compound (SMILES): CC1(C)CC(NC(=O)CC(O)C(F)(F)F)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: ONIULYGRFWGEHO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 573.83, ALogP 7.41, HBA 4, HBD 2, PSA 71.45, QED 0.33
Compound (SMILES): CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
InChIKey: RUVPNJSJTWTANE-LFCBYZEKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1523 nM (pChEMBL 5.820000171661377)
Descriptors: MW 486.61, ALogP 2.75, HBA 7, HBD 3, PSA 116.59, QED 0.41
Compound (SMILES): Cc1cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c1O
InChIKey: RAYNZUHYMMLQQA-DNQXCXABSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of FITC-labeled Bak BH3 peptide from Bfl-1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 700.79, ALogP 7.58, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): Cc1cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c1O
InChIKey: RAYNZUHYMMLQQA-ZEQRLZLVSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of FITC-labeled Bak BH3 peptide from Bfl-1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 700.79, ALogP 7.58, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccccc2)C1
InChIKey: SJQXTZQXFXMIQD-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 330.46, ALogP 2.74, HBA 5, HBD 2, PSA 53.06, QED 0.83
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(OCCN3CCOCC3)ccc1C2=O
InChIKey: BCDASHXLAMCATI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonistic activity at adenosine A2A receptor
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 402.45, ALogP 2.65, HBA 7, HBD 1, PSA 90.57, QED 0.55
Compound (SMILES): CN1CCCC(c2nc3ccccc3n2CCOc2ccccc2)C1
InChIKey: LDKQFEPUPKIHCG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetolide from human Erg
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 335.45, ALogP 3.92, HBA 4, HBD 0, PSA 30.29, QED 0.71
Compound (SMILES): O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCNC2=O)CC1
InChIKey: GEHAEMCVKDPMKO-HXUWFJFHSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin after 5 mins by chromogenic assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 479.99, ALogP 2.03, HBA 5, HBD 2, PSA 107.02, QED 0.68
Compound (SMILES): Oc1ccc2[nH]c3c[n+](CCCCC[n+]4ccc5c(c4)[nH]c4ccc(O)cc45)ccc3c2c1.[Br-].[Br-]
InChIKey: CZBRFXOZIFYTAN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 4261 nM (pChEMBL 5.369999885559082)
Descriptors: MW 438.53, ALogP 4.81, HBA 2, HBD 4, PSA 79.8, QED 0.22
Compound (SMILES): COc1ccc(CCn2c(N)cc(=O)[nH]c2=S)cc1OC
InChIKey: BKQGOJCZGYSRSN-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 307.38, ALogP 1.75, HBA 6, HBD 2, PSA 82.27, QED 0.82
Compound (SMILES): CCCCn1c(N)c(NCC)c(=O)[nH]c1=O
InChIKey: PBVLBCUSOSAXLM-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 226.28, ALogP 0.35, HBA 5, HBD 3, PSA 92.91, QED 0.68
Compound (SMILES): CN1CCC[C@@H](c2nc3ccccc3n2Cc2ccc(F)cc2)C1
InChIKey: AXIFLPLKZRNVDP-MRXNPFEDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 323.42, ALogP 4.03, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): C[n+]1ccc2c3ccccc3n(CCCCCCCCCn3c4ccccc4c4cc[n+](C)cc43)c2c1.[I-].[I-]
InChIKey: XMKDGHAPOACCAU-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 490.7, ALogP 6.98, HBA 2, HBD 0, PSA 17.62, QED 0.15
Compound (SMILES): C[n+]1ccc2c3ccccc3n(CCCCCCCCCCCCn3c4ccccc4c4cc[n+](C)cc43)c2c1.[I-].[I-]
InChIKey: PTELGLXYQYQULE-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman's method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 532.78, ALogP 8.15, HBA 2, HBD 0, PSA 17.62, QED 0.11
Compound (SMILES): CN1CCc2c(n(CCCCCCCCCn3c4c(c5ccccc53)CCN(C)C4)c3ccccc23)C1
InChIKey: JADBPNYNHZGHDV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE in equine serum using butyrylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 496.74, ALogP 7, HBA 4, HBD 0, PSA 16.34, QED 0.22
Compound (SMILES): NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
InChIKey: BNQDCRGUHNALGH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human CRHR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 257.25, ALogP -1.76, HBA 7, HBD 7, PSA 148.07, QED 0.24
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cccnc1Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1
InChIKey: ZXWBEPIEIMDBRM-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 475.43, ALogP 6.16, HBA 5, HBD 3, PSA 91.93, QED 0.27
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1
InChIKey: QSWCWEZCOFJLMS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 299.72, ALogP 4.31, HBA 3, HBD 1, PSA 71.82, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(SCCc2c[nH]cn2)cc1
InChIKey: PQPVHIHIJVIEQG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of 5HT1A receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 260.41, ALogP 4.04, HBA 2, HBD 1, PSA 28.68, QED 0.84
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(=O)o2)cc1
InChIKey: XLHIYUYCSMZCCC-VMPITWQZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 258.27, ALogP 2.83, HBA 4, HBD 0, PSA 48.67, QED 0.85
Compound (SMILES): CC(=O)N1C[C@@H](Oc2cccc(F)c2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1
InChIKey: USNNNBJEPXKOFF-LEWJYISDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat histamine H3 receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 403.5, ALogP 2.28, HBA 4, HBD 0, PSA 53.09, QED 0.77
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1CCC(=O)O
InChIKey: SMNCEXHPBATBIT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 fluorescence method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 580.72, ALogP 8.46, HBA 4, HBD 2, PSA 93.06, QED 0.11
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccncc3)cc(-c3ccncc3)c2)c1CCC(=O)O
InChIKey: HCBQJHASLYAXLH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 by fluorescence method
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 582.7, ALogP 7.25, HBA 6, HBD 2, PSA 118.84, QED 0.12
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)n2)c1CCC(=O)O
InChIKey: IQMZIBZJCFEUSM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 by fluorescence method
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 581.71, ALogP 7.86, HBA 5, HBD 2, PSA 105.95, QED 0.12
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccsc3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O
InChIKey: SRPFDFNVILUDAI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells assessed as reduction of current amplitude
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 630.76, ALogP 8.25, HBA 7, HBD 2, PSA 111.52, QED 0.11
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3cccc(F)c3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O
InChIKey: NMNJWRKGTYNGSA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 by fluorescence method
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 642.72, ALogP 8.33, HBA 6, HBD 2, PSA 111.52, QED 0.1
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccc4c(c3)OCO4)cc(-c3ccccc3F)c2)c1CCC(=O)O
InChIKey: WMYNTTGGSSIVHK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 fluorescence method
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 642.72, ALogP 8.33, HBA 6, HBD 2, PSA 111.52, QED 0.1
Compound (SMILES): O=c1c2ccccc2nc2n1-c1ccccc1/C2=N\O
InChIKey: PMNWPSRSXHKOQI-GHRIWEEISA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Binding affinity to human partial length TRKC (Q531 to G825 residues) expressed in HEK293 cells measured after 1 hr by Kinomescan method
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 263.26, ALogP 1.93, HBA 5, HBD 1, PSA 67.48, QED 0.39
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccccc1c2=O
InChIKey: UXBGZQXHNVNPFT-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2957 nM (pChEMBL 5.53000020980835)
Descriptors: MW 266.23, ALogP 2.07, HBA 4, HBD 0, PSA 51.96, QED 0.49
Compound (SMILES): CCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: BCIWKKMTBRYQJU-INIZCTEOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate preincubated for 10 mins followed by NADPH addition measured after 40 mins
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 322.45, ALogP 4.01, HBA 4, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: LWURWVOYSYFJSO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.3, ALogP 0.77, HBA 4, HBD 3, PSA 112.57, QED 0.77
Compound (SMILES): Cc1cc(C(=O)N[C@@H]2CC(C)(C)Oc3nc(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)cc32)n[nH]1
InChIKey: IDUFEEHNNASCMH-HSZRJFAPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant cannabinoid CB1 receptor expressed in CHO cellssassessed as inhibition of forskolin-stimulated increase in intracellular cAMP level
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 541.87, ALogP 7.44, HBA 4, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): NCCc1ccc(S(=O)(=O)F)cc1
InChIKey: MGSKVZWGBWPBTF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 203.24, ALogP 0.85, HBA 3, HBD 1, PSA 60.16, QED 0.74
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1C[C@H]2CC[C@@H](N3CCCC3)[C@@H]1CN2Cc1ccccc1
InChIKey: PTOAIOGDLYUSHV-SDUSCBPUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding after 45 mins by microplate luminescence assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 472.46, ALogP 4.88, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): COC(=O)N1C[C@H]2[C@H](N3CCCC3)CC[C@@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: OMVSGZSRXSCVQR-LZQZEXGQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding after 45 mins by microplate luminescence assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 440.37, ALogP 3.44, HBA 4, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): CCC(=O)N1C[C@H]2[C@H](N3CCCC3)CC[C@@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: OVUUJSWTQQWBBJ-AHRSYUTCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in HEK293 cells assessed as stimulation of [35S]GTPgammaS binding after 45 mins by microplate luminescence assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 438.4, ALogP 3.61, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(OC[C@@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C
InChIKey: LPAUOXUZGSBGDU-GMNMEAIESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from human recombinant S1P1 receptor expressed in HEK cells by scintillation counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 460.98, ALogP 4.27, HBA 6, HBD 2, PSA 82.36, QED 0.57
Compound (SMILES): NC(=O)c1c(F)ccc(OCc2nc3ncc(Cl)cc3s2)c1F
InChIKey: XRIOBMZSHACRBN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by single cell patch-clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.75, ALogP 3.3, HBA 5, HBD 1, PSA 78.1, QED 0.78
Compound (SMILES): COc1ccc2ccc(=O)oc2c1C(C=O)=C(C)C
InChIKey: PBAZKMWQUBDDLZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 258.27, ALogP 2.79, HBA 4, HBD 0, PSA 56.51, QED 0.48
Compound (SMILES): Cl.NC1CCc2c(c3cc(OCCc4ccc(O)cc4)ccc3n2CCCCCc2ccccc2)C1
InChIKey: BTJJEXVAJXBFPA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Noncompetitive inhibition of IGF1R after 30 mins by chemiluminescence ELISA in presence of 25 uM ATP
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 468.64, ALogP 6.2, HBA 4, HBD 2, PSA 60.41, QED 0.27
Compound (SMILES): Cl.NCCc1cn(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)c2ccc(OCCc3ccc(O)cc3)cc12
InChIKey: SXYPQRHYUJDSGQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Noncompetitive inhibition of IGF1R after 30 mins by chemiluminescence ELISA in presence of 25 uM ATP
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 530.59, ALogP 7.2, HBA 4, HBD 2, PSA 60.41, QED 0.21
Compound (SMILES): C[C@H](O)C(=O)NC1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: XCFWDLWOCXSJOK-JRTLGTJJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 505.83, ALogP 6.48, HBA 4, HBD 2, PSA 71.45, QED 0.43
Compound (SMILES): CC1(C)CC(NC(=O)CC(O)C(F)(F)F)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: ONIULYGRFWGEHO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 573.83, ALogP 7.41, HBA 4, HBD 2, PSA 71.45, QED 0.33
Compound (SMILES): Cc1cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c1O
InChIKey: RAYNZUHYMMLQQA-DNQXCXABSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of FITC-labeled Bak BH3 peptide from Bfl-1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 700.79, ALogP 7.58, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): Cc1cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c1O
InChIKey: RAYNZUHYMMLQQA-ZEQRLZLVSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of FITC-labeled Bak BH3 peptide from Bfl-1 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 700.79, ALogP 7.58, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccccc2)C1
InChIKey: SJQXTZQXFXMIQD-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 330.46, ALogP 2.74, HBA 5, HBD 2, PSA 53.06, QED 0.83
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(OCCN3CCOCC3)ccc1C2=O
InChIKey: BCDASHXLAMCATI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonistic activity at adenosine A1 receptor
Measurement: Ki = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 402.45, ALogP 2.65, HBA 7, HBD 1, PSA 90.57, QED 0.55
Compound (SMILES): O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCNC2=O)CC1
InChIKey: GEHAEMCVKDPMKO-HXUWFJFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S2222 as substrate after 10 mins by chromogenic assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 479.99, ALogP 2.03, HBA 5, HBD 2, PSA 107.02, QED 0.68
Compound (SMILES): CN1CCC[C@@H](c2nc3ccccc3n2Cc2ccc(F)cc2)C1
InChIKey: AXIFLPLKZRNVDP-MRXNPFEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 323.42, ALogP 4.03, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): C[n+]1ccc2c3ccccc3n(CCCCCCCCCn3c4ccccc4c4cc[n+](C)cc43)c2c1.[I-].[I-]
InChIKey: XMKDGHAPOACCAU-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 490.7, ALogP 6.98, HBA 2, HBD 0, PSA 17.62, QED 0.15
Compound (SMILES): C[n+]1ccc2c3ccccc3n(CCCCCCCCCCCCn3c4ccccc4c4cc[n+](C)cc43)c2c1.[I-].[I-]
InChIKey: PTELGLXYQYQULE-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by modified Ellman's method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 532.78, ALogP 8.15, HBA 2, HBD 0, PSA 17.62, QED 0.11
Compound (SMILES): CN1CCc2c(n(CCCCCCCCCn3c4c(c5ccccc53)CCN(C)C4)c3ccccc23)C1
InChIKey: JADBPNYNHZGHDV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 496.74, ALogP 7, HBA 4, HBD 0, PSA 16.34, QED 0.22
Compound (SMILES): NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
InChIKey: BNQDCRGUHNALGH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity towards human CRHR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 257.25, ALogP -1.76, HBA 7, HBD 7, PSA 148.07, QED 0.24
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cccnc1Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1
InChIKey: ZXWBEPIEIMDBRM-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 475.43, ALogP 6.16, HBA 5, HBD 3, PSA 91.93, QED 0.27
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1
InChIKey: QSWCWEZCOFJLMS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 299.72, ALogP 4.31, HBA 3, HBD 1, PSA 71.82, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(SCCc2c[nH]cn2)cc1
InChIKey: PQPVHIHIJVIEQG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 260.41, ALogP 4.04, HBA 2, HBD 1, PSA 28.68, QED 0.84
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1CCC(=O)O
InChIKey: SMNCEXHPBATBIT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 by fluorescence method
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 580.72, ALogP 8.46, HBA 4, HBD 2, PSA 93.06, QED 0.11
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccncc3)cc(-c3ccncc3)c2)c1CCC(=O)O
InChIKey: HCBQJHASLYAXLH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 fluorescence method
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 582.7, ALogP 7.25, HBA 6, HBD 2, PSA 118.84, QED 0.12
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)n2)c1CCC(=O)O
InChIKey: IQMZIBZJCFEUSM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 fluorescence method
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 581.71, ALogP 7.86, HBA 5, HBD 2, PSA 105.95, QED 0.12
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccsc3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O
InChIKey: SRPFDFNVILUDAI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 by fluorescence method
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 630.76, ALogP 8.25, HBA 7, HBD 2, PSA 111.52, QED 0.11
Compound (SMILES): O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3cccc(F)c3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O
InChIKey: NMNJWRKGTYNGSA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 fluorescence method
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 642.72, ALogP 8.33, HBA 6, HBD 2, PSA 111.52, QED 0.1