lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1c2ncc(CCc3cccc(N)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: XTZOFNNUVVUZHO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase V106A
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 407.91, ALogP 4.25, HBA 5, HBD 1, PSA 75.35, QED 0.52
Compound (SMILES): CCN1c2ncc(CCc3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: CKKSVVDATCYHNV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase P236L
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 392.89, ALogP 4.66, HBA 4, HBD 0, PSA 49.33, QED 0.61
Compound (SMILES): N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S+]([O-])C(F)(F)F
InChIKey: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 437.15, ALogP 4.28, HBA 5, HBD 1, PSA 90.69, QED 0.56
Compound (SMILES): CCN1CC[C@]2(c3cccc(O)c3)Cc3[nH]c(C(=O)N(CC)CC)c(C)c3C[C@H]2C1
InChIKey: LCXJNOQXEGZLDX-UQBPGWFLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity against Opioid receptor kappa 1 using [3H]-U-69,593 as radioligand
Measurement: Ki = 1298 nM (pChEMBL 5.889999866485596)
Descriptors: MW 409.57, ALogP 3.89, HBA 3, HBD 2, PSA 59.57, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H]1CC(=O)OC1O)C(C)C
InChIKey: SKSZJGAFHISZNB-JZRNZGBLSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration of compound required against Caspase-7 enzyme compared to acylated dipeptides
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 502.48, ALogP -2.79, HBA 9, HBD 7, PSA 237.53, QED 0.13
Compound (SMILES): CCN1c2ncc(CCc3ccncc3)cc2C(=O)N(C)c2ccc(F)nc21
InChIKey: ULVUURBFDYVMPY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase V106A
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 377.42, ALogP 3.54, HBA 5, HBD 0, PSA 62.22, QED 0.65
Compound (SMILES): CCN1c2ncc(CCc3ccncc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: JISVFSBNJCUDHU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase V106A
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 393.88, ALogP 4.06, HBA 5, HBD 0, PSA 62.22, QED 0.63
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase NLK (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBE8
Assay: Binding constant for full-length NLK
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccccc1NCc1ccncc1
InChIKey: GGPZCOONYBPZEW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.81, ALogP 4.6, HBA 3, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: BYTNEISLBIENSA-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR assessed as receptor-SRC-1 peptide interaction by FRET assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 542.85, ALogP 8.87, HBA 4, HBD 1, PSA 72.56, QED 0.23
Compound (SMILES): CCN1c2ncc(COc3ccncc3)cc2C(=O)N(C)c2cccnc21
InChIKey: LZPSTBKXZZSDCN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase V106A
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 361.4, ALogP 3.2, HBA 6, HBD 0, PSA 71.45, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: BSVUOPHXZOKMKE-KJMDXERQSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration of compound required against Caspase-8 enzyme compared to acylated dipeptides
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.46, ALogP 1.5, HBA 6, HBD 3, PSA 113.96, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc(CN3C(C(=O)NO)CCS3(=O)=O)cc2)cc1
InChIKey: RNCWXNOSFWYLTA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (unknown origin)
Measurement: Ki = 4949 nM (pChEMBL 5.300000190734863)
Descriptors: MW 376.43, ALogP 1.77, HBA 5, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3Cl)c2cc1OC
InChIKey: IUZCVUGIDCZCEQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn-transformed rat fibroblast proliferation in anchorage independent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.23, ALogP 5.17, HBA 5, HBD 1, PSA 67.17, QED 0.68
Compound (SMILES): CN1CC[C@]2(c3cccc(O)c3)Cc3nc4ccccc4cc3C[C@H]2C1
InChIKey: LEPBHAAYNPPRRA-WMZHIEFXSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at MRGPRX2 (unknown origin) expressed in HTLA cells assessed as induction of beta-arrestin 2 recruitment incubated for 18 to 24 hrs by PRESTO-Tango assay
Measurement: EC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 344.46, ALogP 3.93, HBA 3, HBD 1, PSA 36.36, QED 0.73
Compound (SMILES): C=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: LGQCVMYAEFTEFN-OAUYIBNBSA-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 257.38, ALogP 3.1, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): COc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1OC
InChIKey: CCHZXKUIBPNVKD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: inhibition of human recombinant CDK5/p25 using histone H1 as substrate by scintillation counting in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.37, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.74
Compound (SMILES): Cc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: QADGBOQVBUXZKO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against retinoid receptor isoform (RXR alpha) expressed in CV-1 cells
Measurement: EC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 350.46, ALogP 5.27, HBA 2, HBD 1, PSA 54.37, QED 0.77
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1Cl)C(C)(C)CCC2(C)C
InChIKey: ARSPFAPDBRQSDD-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]-ATRA binding to baculovirus expressed retinoid receptor RAR alpha
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 368.9, ALogP 6.45, HBA 1, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1Br)C(C)(C)CCC2(C)C
InChIKey: JRRBUWNHWCKPBW-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]-ATRA binding to baculovirus expressed retinoid receptor RAR alpha
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 413.36, ALogP 6.56, HBA 1, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): CCc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: QILMPCDNRZKKIT-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]-ATRA binding to baculovirus expressed retinoid receptor RAR alpha
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 364.49, ALogP 5.53, HBA 2, HBD 1, PSA 54.37, QED 0.73
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C(C)C)C(C)(C)CCC2(C)C
InChIKey: GFHBKJYHFOVYOH-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]-ATRA binding to baculovirus expressed retinoid receptor RAR alpha
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 376.54, ALogP 6.92, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1CC)C(C)(C)CCC2(C)C
InChIKey: RJKMEUBHGGZRDO-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]-ATRA binding to baculovirus expressed retinoid receptor RAR alpha
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 362.51, ALogP 6.36, HBA 1, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CC(C)c1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: SWBYVNBRVWWFJT-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]-ATRA binding to baculovirus expressed retinoid receptor RAR alpha
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 378.51, ALogP 6.09, HBA 2, HBD 1, PSA 54.37, QED 0.66
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)ccc21
InChIKey: PBXZHEOVJMPKDY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against retinoid receptor isoform (RXR alpha) expressed in CV-1 cells
Measurement: EC50 = 2971 nM (pChEMBL 5.53000020980835)
Descriptors: MW 336.43, ALogP 4.96, HBA 2, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): CC(C)c1cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1
InChIKey: PTQXTEKSNBVPQJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 in human MDM assessed as inhibition of acetylated LDL-induced cholesterol ester accumulation after 1 hr by HPLC analysis
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 501.73, ALogP 7.29, HBA 4, HBD 1, PSA 72.47, QED 0.37
Compound (SMILES): NCC1OCCc2c1ccc(O)c2O
InChIKey: JBSRTZUQAXYSQB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Inhibitory activity against beta-1 adrenergic receptor in guinea pig atria is determined
Measurement: IC50 = 66069.34 nM (pChEMBL 4.179999828338623)
Descriptors: MW 195.22, ALogP 0.67, HBA 4, HBD 3, PSA 75.71, QED 0.58
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(O)cc21
InChIKey: UCJKVJLBKOFYNQ-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]-ATRA binding to baculovirus expressed retinoid receptor RAR alpha
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 352.43, ALogP 4.67, HBA 3, HBD 2, PSA 74.6, QED 0.79
Compound (SMILES): CCCc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: YOYWDYIPQNDPMQ-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]-ATRA binding to baculovirus expressed retinoid receptor RAR alpha
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 378.51, ALogP 5.92, HBA 2, HBD 1, PSA 54.37, QED 0.66
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(Cl)cc21
InChIKey: ILTGZDGUCGJVPV-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]-ATRA binding to baculovirus expressed retinoid receptor RAR alpha
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 370.88, ALogP 5.62, HBA 2, HBD 1, PSA 54.37, QED 0.71
Compound (SMILES): COc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: DDJVSSMSKVUAQT-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]-ATRA binding to baculovirus expressed retinoid receptor RAR alpha
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 366.46, ALogP 4.97, HBA 3, HBD 1, PSA 63.6, QED 0.78
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1OC)C(C)(C)CCC2(C)C
InChIKey: QJQLTVVRXSWODR-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]ATRA binding to baculovirus expressed retinoid receptor RAR alpha
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 364.49, ALogP 5.8, HBA 2, HBD 1, PSA 46.53, QED 0.75
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(F)cc21
InChIKey: WWPNKNDRIFQGQU-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]-ATRA binding to baculovirus expressed retinoid receptor RAR alpha
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 354.42, ALogP 5.1, HBA 2, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(Br)cc21
InChIKey: OEYIMBQHYPIFJN-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]-ATRA binding to baculovirus expressed retinoid receptor RAR alpha
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 415.33, ALogP 5.73, HBA 2, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1O)C(C)(C)CCC2(C)C
InChIKey: GKRNNOAJHCRGSF-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]-ATRA binding to baculovirus expressed retinoid receptor RAR alpha
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 350.46, ALogP 5.5, HBA 2, HBD 2, PSA 57.53, QED 0.77
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1F)C(C)(C)CCC2(C)C
InChIKey: JZDOYAVNMGSJNE-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]-ATRA binding to baculovirus expressed retinoid receptor RAR alpha
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 352.45, ALogP 5.93, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): COc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cc1OC
InChIKey: ZQSHUGGLESWJFP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta (PDGF beta-R)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 341.36, ALogP 4.06, HBA 6, HBD 0, PSA 59.04, QED 0.67
Compound (SMILES): C=CCN1CCc2c(cc(O)c(O)c2Cl)[C@@H](c2ccccc2)C1
InChIKey: HJWHHQIVUHOBQN-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity towards Dopamine receptor D2
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 329.83, ALogP 3.93, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: CJAORFIPPWIGPG-QXYJMILXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 using [3H]DAMGO in rat brain synaptosomes was determined
Measurement: Ki = 314 nM (pChEMBL 6.5)
Descriptors: MW 768.87, ALogP -1.66, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IZTQOLKUZKXIRV-YRVFCXMDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity against human Cholecystokinin type A receptor by displacement of [125I]CCK-8
Measurement: IC50 = 1.318 nM (pChEMBL 8.880000114440918)
Descriptors: MW 1143.29
Compound (SMILES): CC(N)Cc1c2c(c(Br)c3c1OCC3)OCC2
InChIKey: FKRREVSELFOLDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonistic activity at cloned human 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand
Measurement: Ki = 2.28 nM (pChEMBL 8.640000343322754)
Descriptors: MW 298.18, ALogP 2.21, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): O=C1/C(=C\c2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WXOUFNFMPVMGFZ-XEGDMQTMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Tested for binding activity against kappa opioid receptor using [3H]U-69593 ligand
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 429.52, ALogP 3.22, HBA 5, HBD 2, PSA 70, QED 0.73
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C2CCCCCCC2)CC1
InChIKey: KQVCYNWOQKXISA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human nociceptin receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 326.48, ALogP 4.15, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
InChIKey: GNLAGGCSJGJECE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TBK1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 448.35, ALogP 4.57, HBA 7, HBD 3, PSA 82.54, QED 0.44
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIKey: KLZWOWYOHUKJIG-BPUTZDHNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.45, ALogP 0.88, HBA 6, HBD 2, PSA 116.25, QED 0.59
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O
InChIKey: IVOMOUWHDPKRLL-KQYNXXCUSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 329.21, ALogP -0.82, HBA 10, HBD 3, PSA 154.84, QED 0.57
Compound (SMILES): CCN1c2ncc(CCc3ccnc(N)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: CCJJPOCNADHZMF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase G190A
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 408.89, ALogP 3.64, HBA 6, HBD 1, PSA 88.24, QED 0.66
Compound (SMILES): CCN1c2ncc(CCc3cccc(N)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: XTZOFNNUVVUZHO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase G190A
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 407.91, ALogP 4.25, HBA 5, HBD 1, PSA 75.35, QED 0.52
Compound (SMILES): N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S+]([O-])C(F)(F)F
InChIKey: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 437.15, ALogP 4.28, HBA 5, HBD 1, PSA 90.69, QED 0.56
Compound (SMILES): CCN1CC[C@]2(c3cccc(O)c3)Cc3[nH]c(C(=O)N(CC)CC)c(C)c3C[C@H]2C1
InChIKey: LCXJNOQXEGZLDX-UQBPGWFLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro agonist activity for Opioid receptor delta 1 was determined in a mouse vas deferens assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 409.57, ALogP 3.89, HBA 3, HBD 2, PSA 59.57, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H]1CC(=O)OC1O)C(C)C
InChIKey: SKSZJGAFHISZNB-JZRNZGBLSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration of compound required against Caspase-8 enzyme compared to acylated dipeptides
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 502.48, ALogP -2.79, HBA 9, HBD 7, PSA 237.53, QED 0.13
Compound (SMILES): CCN1c2ncc(CCc3ccncc3)cc2C(=O)N(C)c2ccc(F)nc21
InChIKey: ULVUURBFDYVMPY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase G190A
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 377.42, ALogP 3.54, HBA 5, HBD 0, PSA 62.22, QED 0.65
Compound (SMILES): CCN1c2ncc(CCc3ccncc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: JISVFSBNJCUDHU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase G190A
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 393.88, ALogP 4.06, HBA 5, HBD 0, PSA 62.22, QED 0.63
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding constant for full-length p38-alpha
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccccc1NCc1ccncc1
InChIKey: GGPZCOONYBPZEW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met proto-oncogene tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.81, ALogP 4.6, HBA 3, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: BYTNEISLBIENSA-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR expressed in african green monkey CV1 cells by luciferase reporter transient transfection assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 542.85, ALogP 8.87, HBA 4, HBD 1, PSA 72.56, QED 0.23
Compound (SMILES): CCN1c2ncc(COc3ccncc3)cc2C(=O)N(C)c2cccnc21
InChIKey: LZPSTBKXZZSDCN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase G190A
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 361.4, ALogP 3.2, HBA 6, HBD 0, PSA 71.45, QED 0.71
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3Cl)c2cc1OC
InChIKey: IUZCVUGIDCZCEQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 374.23, ALogP 5.17, HBA 5, HBD 1, PSA 67.17, QED 0.68
Compound (SMILES): CN1CC[C@]2(c3cccc(O)c3)Cc3nc4ccccc4cc3C[C@H]2C1
InChIKey: LEPBHAAYNPPRRA-WMZHIEFXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from MOR (unknown origin)
Measurement: Ki = 1557 nM (pChEMBL 5.809999942779541)
Descriptors: MW 344.46, ALogP 3.93, HBA 3, HBD 1, PSA 36.36, QED 0.73
Compound (SMILES): C=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: LGQCVMYAEFTEFN-OAUYIBNBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 257.38, ALogP 3.1, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): Cc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: QADGBOQVBUXZKO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Effective concentration against retinoid receptor isoform (RXR beta) expressed in CV-1 cells
Measurement: EC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 350.46, ALogP 5.27, HBA 2, HBD 1, PSA 54.37, QED 0.77
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1Cl)C(C)(C)CCC2(C)C
InChIKey: ARSPFAPDBRQSDD-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]ATRA binding to baculovirus expressed retinoid receptor RAR beta
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 368.9, ALogP 6.45, HBA 1, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1Br)C(C)(C)CCC2(C)C
InChIKey: JRRBUWNHWCKPBW-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]ATRA binding to baculovirus expressed retinoid receptor RAR beta
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 413.36, ALogP 6.56, HBA 1, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): CCc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: QILMPCDNRZKKIT-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]ATRA binding to baculovirus expressed retinoid receptor RAR beta
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 364.49, ALogP 5.53, HBA 2, HBD 1, PSA 54.37, QED 0.73
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C(C)C)C(C)(C)CCC2(C)C
InChIKey: GFHBKJYHFOVYOH-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]ATRA binding to baculovirus expressed retinoid receptor RAR beta
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 376.54, ALogP 6.92, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1CC)C(C)(C)CCC2(C)C
InChIKey: RJKMEUBHGGZRDO-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]ATRA binding to baculovirus expressed retinoid receptor RAR beta
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 362.51, ALogP 6.36, HBA 1, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CC(C)c1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: SWBYVNBRVWWFJT-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]ATRA binding to baculovirus expressed retinoid receptor RAR beta
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 378.51, ALogP 6.09, HBA 2, HBD 1, PSA 54.37, QED 0.66
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)ccc21
InChIKey: PBXZHEOVJMPKDY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Effective concentration against retinoid receptor isoform (RXR beta) expressed in CV-1 cells
Measurement: EC50 = 937 nM (pChEMBL 6.03000020980835)
Descriptors: MW 336.43, ALogP 4.96, HBA 2, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): CC(C)c1cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1
InChIKey: PTQXTEKSNBVPQJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 in human monocytes-derived macrophages reduction in cholesteryl oleate formation preincubated for 2 hrs followed by [14C]-oleic acid/sodium oleate addition measured after 2 hrs in absence of albumin by TLC assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 501.73, ALogP 7.29, HBA 4, HBD 1, PSA 72.47, QED 0.37
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(O)cc21
InChIKey: UCJKVJLBKOFYNQ-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]ATRA binding to baculovirus expressed retinoid receptor RAR beta
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 352.43, ALogP 4.67, HBA 3, HBD 2, PSA 74.6, QED 0.79
Compound (SMILES): CCCc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: YOYWDYIPQNDPMQ-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]ATRA binding to baculovirus expressed retinoid receptor RAR beta
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 378.51, ALogP 5.92, HBA 2, HBD 1, PSA 54.37, QED 0.66
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(Cl)cc21
InChIKey: ILTGZDGUCGJVPV-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]ATRA binding to baculovirus expressed retinoid receptor RAR beta
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 370.88, ALogP 5.62, HBA 2, HBD 1, PSA 54.37, QED 0.71
Compound (SMILES): COc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: DDJVSSMSKVUAQT-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]ATRA binding to baculovirus expressed retinoid receptor RAR beta
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 366.46, ALogP 4.97, HBA 3, HBD 1, PSA 63.6, QED 0.78
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1OC)C(C)(C)CCC2(C)C
InChIKey: QJQLTVVRXSWODR-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]ATRA binding to baculovirus expressed retinoid receptor RAR beta
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 364.49, ALogP 5.8, HBA 2, HBD 1, PSA 46.53, QED 0.75
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(F)cc21
InChIKey: WWPNKNDRIFQGQU-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]ATRA binding to baculovirus expressed retinoid receptor RAR beta
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 354.42, ALogP 5.1, HBA 2, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(Br)cc21
InChIKey: OEYIMBQHYPIFJN-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]ATRA binding to baculovirus expressed retinoid receptor RAR beta
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 415.33, ALogP 5.73, HBA 2, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1O)C(C)(C)CCC2(C)C
InChIKey: GKRNNOAJHCRGSF-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]ATRA binding to baculovirus expressed retinoid receptor RAR beta
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 350.46, ALogP 5.5, HBA 2, HBD 2, PSA 57.53, QED 0.77
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1F)C(C)(C)CCC2(C)C
InChIKey: JZDOYAVNMGSJNE-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]ATRA binding to baculovirus expressed retinoid receptor RAR beta
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 352.45, ALogP 5.93, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): COc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cc1OC
InChIKey: ZQSHUGGLESWJFP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGF-R)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.36, ALogP 4.06, HBA 6, HBD 0, PSA 59.04, QED 0.67
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: CJAORFIPPWIGPG-QXYJMILXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro biological activity by electrically induced smooth muscle contractions in guinea pig ileum (Opioid receptor mu 1); inhibitory concentration was evaluated
Measurement: IC50 = 5437 nM (pChEMBL 5.260000228881836)
Descriptors: MW 768.87, ALogP -1.66, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IZTQOLKUZKXIRV-YRVFCXMDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against human Cholecystokinin type B receptor by displacement of [125I]CCK-8
Measurement: IC50 = 0.2291 nM (pChEMBL 9.640000343322754)
Descriptors: MW 1143.29
Compound (SMILES): CC(N)Cc1c2c(c(Br)c3c1OCC3)OCC2
InChIKey: FKRREVSELFOLDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonistic activity at cloned human 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 298.18, ALogP 2.21, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): O=C1/C(=C\c2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WXOUFNFMPVMGFZ-XEGDMQTMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity evaluated by inhibition of binding of [3H]DADLE to delta opioid receptor of rat brain
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 429.52, ALogP 3.22, HBA 5, HBD 2, PSA 70, QED 0.73
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
InChIKey: GNLAGGCSJGJECE-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MST1R
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 448.35, ALogP 4.57, HBA 7, HBD 3, PSA 82.54, QED 0.44
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIKey: KLZWOWYOHUKJIG-BPUTZDHNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.45, ALogP 0.88, HBA 6, HBD 2, PSA 116.25, QED 0.59
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O
InChIKey: IVOMOUWHDPKRLL-KQYNXXCUSA-N
Target: Geminin (SINGLE PROTEIN), Homo sapiens
UniProt: O75496
Assay: PUBCHEM_BIOASSAY: Validation screen for small molecules that induce DNA re-replication in MCF 10A normal breast cells. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.21, ALogP -0.82, HBA 10, HBD 3, PSA 154.84, QED 0.57
Compound (SMILES): N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S+]([O-])C(F)(F)F
InChIKey: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 437.15, ALogP 4.28, HBA 5, HBD 1, PSA 90.69, QED 0.56
Compound (SMILES): CCN1CC[C@]2(c3cccc(O)c3)Cc3[nH]c(C(=O)N(CC)CC)c(C)c3C[C@H]2C1
InChIKey: LCXJNOQXEGZLDX-UQBPGWFLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro antagonist activity against Opioid receptor delta 1 in the presence of 30 nM naltrindole, in a mouse vas deferens assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 409.57, ALogP 3.89, HBA 3, HBD 2, PSA 59.57, QED 0.79
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Binding constant for full-length p38-beta
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccccc1NCc1ccncc1
InChIKey: GGPZCOONYBPZEW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of Insulin-like growth factor I receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.81, ALogP 4.6, HBA 3, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: BYTNEISLBIENSA-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 542.85, ALogP 8.87, HBA 4, HBD 1, PSA 72.56, QED 0.23
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3Cl)c2cc1OC
InChIKey: IUZCVUGIDCZCEQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 374.23, ALogP 5.17, HBA 5, HBD 1, PSA 67.17, QED 0.68
Compound (SMILES): CN1CC[C@]2(c3cccc(O)c3)Cc3nc4ccccc4cc3C[C@H]2C1
InChIKey: LEPBHAAYNPPRRA-WMZHIEFXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from MOR (unknown origin)
Measurement: EC50 = 2109 nM (pChEMBL 5.679999828338623)
Descriptors: MW 344.46, ALogP 3.93, HBA 3, HBD 1, PSA 36.36, QED 0.73
Compound (SMILES): C=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: LGQCVMYAEFTEFN-OAUYIBNBSA-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 257.38, ALogP 3.1, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): Cc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: QADGBOQVBUXZKO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Effective concentration against retinoid receptor isoform (RXR gamma) expressed in CV-1 cells
Measurement: EC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 350.46, ALogP 5.27, HBA 2, HBD 1, PSA 54.37, QED 0.77
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1Cl)C(C)(C)CCC2(C)C
InChIKey: ARSPFAPDBRQSDD-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Tested for binding affinity against [3H]-ATRA binding to retinoid receptor isoform (RAR gamma) expressed in baculovirus
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 368.9, ALogP 6.45, HBA 1, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1Br)C(C)(C)CCC2(C)C
InChIKey: JRRBUWNHWCKPBW-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Tested for binding affinity against [3H]-ATRA binding to retinoid receptor isoform (RAR gamma) expressed in baculovirus
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 413.36, ALogP 6.56, HBA 1, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): CCc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: QILMPCDNRZKKIT-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Tested for binding affinity against [3H]-ATRA binding to retinoid receptor isoform (RAR gamma) expressed in baculovirus
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 364.49, ALogP 5.53, HBA 2, HBD 1, PSA 54.37, QED 0.73
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C(C)C)C(C)(C)CCC2(C)C
InChIKey: GFHBKJYHFOVYOH-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Tested for binding affinity against [3H]-ATRA binding to retinoid receptor isoform (RAR gamma) expressed in baculovirus
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 376.54, ALogP 6.92, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1CC)C(C)(C)CCC2(C)C
InChIKey: RJKMEUBHGGZRDO-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Tested for binding affinity against [3H]-ATRA binding to retinoid receptor isoform (RAR gamma) expressed in baculovirus
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 362.51, ALogP 6.36, HBA 1, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CC(C)c1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: SWBYVNBRVWWFJT-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Tested for binding affinity against [3H]-ATRA binding to retinoid receptor isoform (RAR gamma) expressed in baculovirus
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 378.51, ALogP 6.09, HBA 2, HBD 1, PSA 54.37, QED 0.66
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)ccc21
InChIKey: PBXZHEOVJMPKDY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Effective concentration against retinoid receptor isoform (RXR gamma) expressed in CV-1 cells
Measurement: EC50 = 2836 nM (pChEMBL 5.550000190734863)
Descriptors: MW 336.43, ALogP 4.96, HBA 2, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): CC(C)c1cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1
InChIKey: PTQXTEKSNBVPQJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 in human monocytes-derived macrophages reduction in cholesteryl oleate formation preincubated for 2 hrs followed by [14C]-oleic acid/BSA/sodium oleate addition measured after 2 hrs by TLC assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 501.73, ALogP 7.29, HBA 4, HBD 1, PSA 72.47, QED 0.37
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(O)cc21
InChIKey: UCJKVJLBKOFYNQ-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Tested for binding affinity against [3H]-ATRA binding to retinoid receptor isoform (RAR gamma) expressed in baculovirus
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 352.43, ALogP 4.67, HBA 3, HBD 2, PSA 74.6, QED 0.79
Compound (SMILES): CCCc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: YOYWDYIPQNDPMQ-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Tested for binding affinity against [3H]-ATRA binding to retinoid receptor isoform (RAR gamma) expressed in baculovirus
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 378.51, ALogP 5.92, HBA 2, HBD 1, PSA 54.37, QED 0.66
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(Cl)cc21
InChIKey: ILTGZDGUCGJVPV-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Tested for binding affinity against [3H]-ATRA binding to retinoid receptor isoform (RAR gamma) expressed in baculovirus
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 370.88, ALogP 5.62, HBA 2, HBD 1, PSA 54.37, QED 0.71
Compound (SMILES): COc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: DDJVSSMSKVUAQT-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Tested for binding affinity against [3H]-ATRA binding to retinoid receptor isoform (RAR gamma) expressed in baculovirus
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 366.46, ALogP 4.97, HBA 3, HBD 1, PSA 63.6, QED 0.78
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1OC)C(C)(C)CCC2(C)C
InChIKey: QJQLTVVRXSWODR-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Tested for binding affinity against [3H]-ATRA binding to retinoid receptor isoform (RAR gamma) expressed in baculovirus
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 364.49, ALogP 5.8, HBA 2, HBD 1, PSA 46.53, QED 0.75
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(F)cc21
InChIKey: WWPNKNDRIFQGQU-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Tested for binding affinity against [3H]-ATRA binding to retinoid receptor isoform (RAR gamma) expressed in baculovirus
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 354.42, ALogP 5.1, HBA 2, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(Br)cc21
InChIKey: OEYIMBQHYPIFJN-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Tested for binding affinity against [3H]-ATRA binding to retinoid receptor isoform (RAR gamma) expressed in baculovirus
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 415.33, ALogP 5.73, HBA 2, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1O)C(C)(C)CCC2(C)C
InChIKey: GKRNNOAJHCRGSF-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Tested for binding affinity against [3H]-ATRA binding to retinoid receptor isoform (RAR gamma) expressed in baculovirus
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 350.46, ALogP 5.5, HBA 2, HBD 2, PSA 57.53, QED 0.77
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1F)C(C)(C)CCC2(C)C
InChIKey: JZDOYAVNMGSJNE-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Tested for binding affinity against [3H]-ATRA binding to retinoid receptor isoform (RAR gamma) expressed in baculovirus
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 352.45, ALogP 5.93, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): COc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cc1OC
InChIKey: ZQSHUGGLESWJFP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-SRC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.36, ALogP 4.06, HBA 6, HBD 0, PSA 59.04, QED 0.67
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: CJAORFIPPWIGPG-QXYJMILXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro biological activity by electrically induced smooth muscle contractions in mouse vas deferens (Opioid receptor delta 1); inhibitory concentration was evaluated
Measurement: IC50 = 0.582 nM (pChEMBL 9.229999542236328)
Descriptors: MW 768.87, ALogP -1.66, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IZTQOLKUZKXIRV-YRVFCXMDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to mouse cerebral cortex cholecystokinin type B receptor
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1143.29
Compound (SMILES): CC(N)Cc1c2c(c(Br)c3c1OCC3)OCC2
InChIKey: FKRREVSELFOLDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonistic activity at cloned human 5-hydroxytryptamine 2B receptor using [3H]-5-HT as radioligand
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 298.18, ALogP 2.21, HBA 3, HBD 1, PSA 44.48, QED 0.91