lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C2CCc3ccccc3C2)CC1
InChIKey: MGIADQYKMHMDKW-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Concentration required for stimulation of [35S]GTP-gamma-S, binding to human Nociceptin receptor in cell membranes
Measurement: EC50 = 92.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 346.47, ALogP 3.6, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): N=C(N)c1ccc(OCCCCOc2ccc(-c3nc4cc(C(=N)N)ccc4[nH]3)cc2)cc1
InChIKey: PIEICFYJERYGJK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 442.52, ALogP 4.04, HBA 5, HBD 5, PSA 146.88, QED 0.14
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C2CCCCCCC2)CC1
InChIKey: KQVCYNWOQKXISA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Concentration required for stimulation of [35S]GTP-gamma-S, binding to human Nociceptin receptor in cell membranes
Measurement: EC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 326.48, ALogP 4.15, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CCC(C)(C)C(=O)NC(c1cc(C)cc(C)c1OCC(O)C[C@@H](O)CC(=O)[O-])C1CCCCC1.[Na+]
InChIKey: AQFUFQRJIQZXNM-GWSRXMIWSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of the incorporation of sodium [14C]acetate into cholesterol in HEP G2 cells.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 477.64, ALogP 4.44, HBA 5, HBD 4, PSA 116.09, QED 0.35
Compound (SMILES): CCC(C)(C)OC(=O)C(c1cc(C)cc(C)c1OCC(O)C[C@@H](O)CC(=O)[O-])C1CCCCC1.[Na+]
InChIKey: WSBXQBZKJSOTQK-GWSRXMIWSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of the incorporation of sodium [14C]acetate into cholesterol in HEP G2 cells.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 478.63, ALogP 4.66, HBA 6, HBD 3, PSA 113.29, QED 0.37
Compound (SMILES): N=C(N)c1ccc(Cn2ccc3cc(C(=N)N)ccc32)cc1
InChIKey: PROZWKOUXGGBFS-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition constant against bovine trypsin
Measurement: Ki = 3180 nM (pChEMBL 5.5)
Descriptors: MW 291.36, ALogP 2.26, HBA 3, HBD 4, PSA 104.67, QED 0.44
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C2CCC3CCCCC3C2)CC1
InChIKey: IFUDRLSXETXJHT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Concentration required for stimulation of [35S]GTP-gamma-S, binding to human Nociceptin receptor in cell membranes
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 352.52, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CC(C)(Oc1cccc(CCCN(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)C(=O)Cc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: NZLNOHAQQIEZHC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity against PPAR gamma
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 649.55, ALogP 8.19, HBA 3, HBD 1, PSA 66.84, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1cccc(-c2ccccc2)c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: LAWFAGGDPUZLKP-ZRENRBBTSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against caspase-7
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 440.5, ALogP 2.01, HBA 6, HBD 3, PSA 113.96, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccccc1-c1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: RVUPUUXSFOLOAS-QHEXFSSWSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against caspase-7
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 440.5, ALogP 2.01, HBA 6, HBD 3, PSA 113.96, QED 0.51
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(CC2CCCCCCC2)CC1
InChIKey: QAWBKQCFIWTTBQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 transfected on CHO cells was determined using [3H]Cl-DPDPE
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.51, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: JDGCYXDEIIJQIN-QPKCZYJBSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against caspase-7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.4, ALogP 0.35, HBA 6, HBD 3, PSA 113.96, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)CC1=O
InChIKey: GXENQLUSOCKXDN-TXIPYEPDSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 594.71, ALogP 3.56, HBA 7, HBD 3, PSA 143.14, QED 0.32
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
InChIKey: GNLAGGCSJGJECE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 448.35, ALogP 4.57, HBA 7, HBD 3, PSA 82.54, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)CCOc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: SWFLTQBMIJVLEP-YIYRCGFGSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against caspase-7
Measurement: IC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 378.43, ALogP 0.74, HBA 6, HBD 3, PSA 113.96, QED 0.55
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: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
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): CN(CCC[C@H](N)C(=O)O)C(=N)N
InChIKey: XKCWNEVAXQCMGP-YFKPBYRVSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human Neuronal nitric oxide synthase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 188.23, ALogP -1, HBA 3, HBD 4, PSA 116.43, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc2c(c1)CCCC2)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: NPETVIGHYFRZJN-KJMDXERQSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against caspase-7
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 418.49, ALogP 1.23, HBA 6, HBD 3, PSA 113.96, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1cccc2c1CCCC2)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: USVMISOISDWWBE-ASCMOBCVSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against caspase-7
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 418.49, ALogP 1.23, HBA 6, HBD 3, PSA 113.96, QED 0.55
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O
InChIKey: IVOMOUWHDPKRLL-KQYNXXCUSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Antagonist activity at recombinant EPAC2 (unknown origin) assessed 8-NBD-cAMP substrate fluorescence intensity by substrate competing assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
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 K103N
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 408.89, ALogP 3.64, HBA 6, HBD 1, PSA 88.24, QED 0.66
Compound (SMILES): CC(c1ccc(C2CCCCC2)cc1)N1CCC(N2C(=O)Cc3ccccc32)CC1
InChIKey: KVNPCTLYRRUZDP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Concentration required for stimulation of [35S]GTP-gamma-S, binding to human Nociceptin receptor in cell membranes
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.58, ALogP 5.85, HBA 2, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C2CCCC3CCCCC32)CC1
InChIKey: UXEWRPZUKRZGHB-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Concentration required for stimulation of [35S]GTP-gamma-S, binding to human Nociceptin receptor in cell membranes
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 352.52, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccccc1C1CCCC1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: ZUMYWWOOYMHLPE-JOHXPNBHSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against caspase-7
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 432.52, ALogP 2, HBA 6, HBD 3, PSA 113.96, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: BFPUIOQNJUXNHM-ZLTNKZLJSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against caspase-7
Measurement: IC50 = 7250 nM (pChEMBL 5.139999866485596)
Descriptors: MW 470.52, ALogP 1.93, HBA 7, HBD 3, PSA 123.19, QED 0.43
Compound (SMILES): N=C(N)c1ccc2c(ccn2CCCCn2ccc3cc(C(=N)N)ccc32)c1
InChIKey: ZTBSRVFCHBNOEV-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition constant against bovine trypsin
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 372.48, ALogP 3.64, HBA 4, HBD 4, PSA 109.6, QED 0.23
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 K103N
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 Y181C reverse transcriptase.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 392.89, ALogP 4.66, HBA 4, HBD 0, PSA 49.33, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: NHIDZXMAMOZUNW-GAUDMLSGSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration of compound required against Caspase-7 compared to acylated dipeptides
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 511.58, ALogP 1.81, HBA 7, HBD 4, PSA 143.06, QED 0.34
Compound (SMILES): COc1ccc2c(c1O)C13CCN(C)C(C2)C12C=CC1(OC)[C@H]3N=C(c3ccccc3)[C@]1(C)C2
InChIKey: ZRGVFUGLXNQEIK-GKGBAPQUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was tested for its ability to displace bremazocine from Opioid receptor kappa 2 in hartley guinea pig brain membrane
Measurement: IC50 = 319.5 nM (pChEMBL 6.5)
Descriptors: MW 456.59, ALogP 4.12, HBA 5, HBD 1, PSA 54.29, QED 0.71
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 = 31622.8 nM (pChEMBL 4.5)
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: Binding affinity against Opioid receptor delta 1 using [3H][D-Ala2, D-Leu5]-enkephalin as radioligand
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 409.57, ALogP 3.89, HBA 3, HBD 2, PSA 59.57, QED 0.79
Compound (SMILES): COC12C=CC34C[C@@]1(C)C(c1ccccc1)=N[C@H]2C31CCN(C)C4Cc2ccc(O)cc21
InChIKey: DIWFHEYPDQRWTR-IRLVDXFISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was tested for its ability to displace bremazocine from Opioid receptor kappa 2 in hartley guinea pig brain membrane
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 426.56, ALogP 4.11, HBA 4, HBD 1, PSA 45.06, QED 0.74
Compound (SMILES): Cc1nnsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIKey: XPRZIORDEVHURQ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P84903
Assay: Inhibition of ORAI/STIM1 in thapsigargin treated rat RBL2H3 cells assessed as reduction in store-operated calcium entry after 5 mins by fura-2-AM dye based assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 421.33, ALogP 4.32, HBA 6, HBD 1, PSA 72.7, QED 0.64
Compound (SMILES): CO[C@]12C=C[C@]34C[C@@]1(C)[C@H](c1ccccc1)N(C)[C@H]2C31CCN(C)C4Cc2ccc(O)cc21
InChIKey: VAZGOUQKUKGVDX-GRHZWHQTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was tested for its ability to displace bremazocine from Opioid receptor kappa 2 in hartley guinea pig brain membrane
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 442.6, ALogP 4.3, HBA 4, HBD 1, PSA 35.94, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: YVSKXYRRWPMEKU-KJMDXERQSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against caspase-7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.46, ALogP 1.66, HBA 5, HBD 3, PSA 104.73, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: HLWBCBXXQHEMJA-MVWJYJSVSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against caspase-7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.43, ALogP 1.73, HBA 5, HBD 3, PSA 104.73, QED 0.66
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration of compound required against Caspase-3 enzyme compared to acylated dipeptides
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
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 K103N
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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 wild-type reverse transcriptase.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
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 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Binding constant for full-length MST4
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: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of Proto-oncogene tyrosine-protein kinase Kit
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 337.81, ALogP 4.6, HBA 3, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: JSXUSWTTXWMCJW-ZRENRBBTSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration of compound required against Caspase-7 compared to acylated dipeptides
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.5, ALogP 2.18, HBA 5, HBD 3, PSA 104.73, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: NETBIBQTHPVZHP-FGJWLUJVSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration of compound required against Caspase-8 compared to acylated dipeptides
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 493.51, ALogP 0.43, HBA 8, HBD 5, PSA 180.36, QED 0.26
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCC(=O)O)Oc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: CLKQXEGDLZQTME-JCMFZVGDSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of Caspase-7 enzyme
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 486.52, ALogP 1.73, HBA 7, HBD 4, PSA 151.26, QED 0.35
Compound (SMILES): CC(C)CC(NC(=O)[C@@H](CCC(=O)O)Oc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: CLKQXEGDLZQTME-JIMMVCRISA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of Caspase-7 enzyme
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 486.52, ALogP 1.73, HBA 7, HBD 4, PSA 151.26, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(CN3CCN(C)CC3)cc(Br)cc2C(=O)NO)cc1
InChIKey: DPCXVXNEMYTZOE-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of TNF-alpha converting enzyme.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 527.44, ALogP 2.15, HBA 7, HBD 2, PSA 102.42, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(CN3CCN(c4ccccc4)CC3)cc(Br)cc2C(=O)NO)cc1
InChIKey: JIYWMQDJGOAJMD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of TNF-alpha converting enzyme.
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 589.51, ALogP 3.72, HBA 7, HBD 2, PSA 102.42, QED 0.31
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 chimeric FXR assessed as receptor transactivation by luciferase transcriptional reporter gene assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
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 K103N
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 361.4, ALogP 3.2, HBA 6, HBD 0, PSA 71.45, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](C(=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: INEQQSYFBJJTKI-FQAXKGDYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration of compound required against Caspase-7 compared to acylated dipeptides
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 488.45, ALogP -3.18, HBA 9, HBD 7, PSA 237.53, QED 0.11
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 against caspase-8
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): CC(C)C[C@H](NC(=O)c1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: MYFXNPRKKPNIEX-MVWJYJSVSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against caspase-7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.43, ALogP 1.73, HBA 5, HBD 3, PSA 104.73, QED 0.66
Compound (SMILES): CC(C)CC(NC(=O)CNCC(Cc1ccccc1)c1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: JMCSMHDKXZIFQR-VKTRECPLSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of Caspase-7 enzyme
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 481.59, ALogP 1.88, HBA 6, HBD 4, PSA 116.76, QED 0.34
Compound (SMILES): CC(C)C(NC(=O)CCOc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: CHSCVUZZIURKPY-LYGRKUJNSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of Caspase-7 enzyme
Measurement: IC50 = 37030 nM (pChEMBL 4.429999828338623)
Descriptors: MW 414.46, ALogP 1.5, HBA 6, HBD 3, PSA 113.96, QED 0.56
Compound (SMILES): O=C(NO)C1CCS(=O)(=O)N1c1ccc(-c2ccccc2)cc1
InChIKey: WEJRAOYHTAOVFY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human Matrix metalloprotease-13
Measurement: Ki = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 332.38, ALogP 1.77, HBA 4, HBD 2, PSA 86.71, QED 0.66
Compound (SMILES): COc1ccc(-c2ccc(CN3C(C(=O)NO)CCS3(=O)=O)cc2)cc1
InChIKey: RNCWXNOSFWYLTA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human Matrix metalloprotease-13
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 376.43, ALogP 1.77, HBA 5, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)C[C@H]1CC(=O)OC1O
InChIKey: CTJZWSVZYAAOKF-DYNVDGSKSA-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 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 363.41, ALogP 2.17, HBA 6, HBD 2, PSA 101.93, QED 0.69
Compound (SMILES): CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)C[C@H]1CC(=O)OC1O
InChIKey: XRRXSTWFJPJINX-XVMZJDAESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 349.38, ALogP 1.78, HBA 6, HBD 2, PSA 101.93, QED 0.73
Compound (SMILES): CC(C)CC(NC(=O)CNc1cccc(Oc2ccccc2)c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: LDDAWLZYJRJPPR-VIHQBZHPSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of Caspase-7 enzyme
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 455.51, ALogP 2.17, HBA 7, HBD 4, PSA 125.99, QED 0.4
Compound (SMILES): CC(C)C[C@H](Nc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: LAYUGMDWVAZXNL-VORVDWIASA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against caspase-7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.36, ALogP 1.26, HBA 5, HBD 3, PSA 87.66, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1cccc2cccnc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: MAEZMWCQFNXHGN-CJUKTHODSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against caspase-7
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 415.45, ALogP 0.89, HBA 7, HBD 3, PSA 126.85, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(CN3CCOCC3)cccc2C(=O)NO)cc1
InChIKey: WGMQZHYPIKBUML-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of TNF-alpha converting enzyme.
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 435.5, ALogP 1.47, HBA 7, HBD 2, PSA 108.41, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: UVJNVVPTQWFZMT-ASCMOBCVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration of compound required against Caspase-1 enzyme compared to acylated dipeptides
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 414.46, ALogP 1.5, HBA 6, HBD 3, PSA 113.96, QED 0.56
Compound (SMILES): CN1CCN(Cc2cccc(C(=O)NO)c2N(C)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIKey: YYZDREAOBMTNAP-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of TNF-alpha converting enzyme.
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 545.06, ALogP 3.82, HBA 7, HBD 2, PSA 102.42, QED 0.33
Compound (SMILES): Cc1ccccc1-c1ccc(CN2C(C(=O)NO)CCS2(=O)=O)cc1
InChIKey: QDICWLMZEKDVEQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human Matrix metalloprotease-13
Measurement: Ki > 5025 nM (pChEMBL 5.298999786376953)
Descriptors: MW 360.44, ALogP 2.07, HBA 4, HBD 2, PSA 86.71, QED 0.65
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 Kinase at 5 mM ATP
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 374.23, ALogP 5.17, HBA 5, HBD 1, PSA 67.17, QED 0.68
Compound (SMILES): CCN(CC)Cc1cccc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: CNEKWCSJAXATCC-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of TNF-alpha converting enzyme.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 421.52, ALogP 2.48, HBA 6, HBD 2, PSA 99.18, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC#CCN2CCN(C)CC2)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: HEYGZWVOCCBCPY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of TNF-alpha converting enzyme.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 565.49, ALogP 2.33, HBA 7, HBD 2, PSA 102.42, QED 0.3
Compound (SMILES): CC(C)C(NC(=O)COc1ccc2ccccc2c1C(=O)O)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: ASGHIPSJIOETFI-YGXOJQJDSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of Caspase-7 enzyme
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 444.44, ALogP 0.81, HBA 7, HBD 4, PSA 151.26, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(Cn3ccnc3)cccc2C(=O)NO)cc1
InChIKey: AJXYMDJBIXFLCO-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of TNF-alpha converting enzyme.
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 416.46, ALogP 1.88, HBA 7, HBD 2, PSA 113.76, QED 0.45
Compound (SMILES): CC(C)C(NC(=O)COc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: LTBPAHIEHDBOIC-ULUNDTCASA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of Caspase-7 enzyme
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 400.43, ALogP 1.11, HBA 6, HBD 3, PSA 113.96, QED 0.6
Compound (SMILES): COC(=O)C1C2CCC(C2)CC1c1ccc(Cl)c(Cl)c1
InChIKey: FAWYJKWTZBQTRU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to serotonin transporter (SERT) of cynomolgus monkey caudate-putamen
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 313.22, ALogP 4.69, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(CN3CCN(C)CC3)cc(-c3ccc4ccccc4c3)cc2C(=O)NO)cc1
InChIKey: QAFRSDWNZLQCBN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of TNF-alpha converting enzyme.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 574.7, ALogP 4.21, HBA 7, HBD 2, PSA 102.42, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(CN3CCN(C)CC3)cc(-c3ccc(OC(F)(F)F)cc3)cc2C(=O)NO)cc1
InChIKey: CLPQPSHMBDAYLR-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of TNF-alpha converting enzyme.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 608.64, ALogP 3.95, HBA 8, HBD 2, PSA 111.65, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: XYCUMHUELFVFMY-VHKWFSQNSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against caspase-7
Measurement: IC50 = 8240 nM (pChEMBL 5.079999923706055)
Descriptors: MW 498.62, ALogP 2.81, HBA 6, HBD 3, PSA 113.96, QED 0.45
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 N-terminal Flag-tagged human MRGPRX2 receptor expressed in tetracycline-induced FLP-IN/T-REX 293 cells assessed as increase in intracellular calcium release by FLIPR assay
Measurement: EC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 344.46, ALogP 3.93, HBA 3, HBD 1, PSA 36.36, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(CN3CCN(C)CC3)cccc2C(=O)NO)cc1
InChIKey: YIIGCCOQJNYBNF-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of TNF-alpha converting enzyme.
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 448.55, ALogP 1.39, HBA 7, HBD 2, PSA 102.42, QED 0.49
Compound (SMILES): COC(=O)C1CCCN1Cc1cccc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: CFEKPCYWRLBSBI-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of TNF-alpha converting enzyme.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 477.54, ALogP 1.78, HBA 8, HBD 2, PSA 125.48, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)CCc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: KYJHBJPEBQLNOM-GVLQVIKUSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against caspase-7
Measurement: IC50 = 8770 nM (pChEMBL 5.059999942779541)
Descriptors: MW 412.49, ALogP 2.05, HBA 5, HBD 3, PSA 104.73, QED 0.58
Compound (SMILES): CC(C)C(NC(=O)COc1cccc2c(NS(=O)(=O)C(F)(F)F)cccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: WLZOCGMSLPOOIC-ULUNDTCASA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of Caspase-7 enzyme
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 547.51, ALogP 1.37, HBA 8, HBD 4, PSA 160.13, QED 0.34
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: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.38, ALogP 3.1, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): C=CCN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: LGQCVMYAEFTEFN-VUCTXSBTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYW9
Assay: Displacement of [3H]DAMGO from MOR in monkey brain cortex membranes
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 257.38, ALogP 3.1, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CC(O)C(O)C1CNc2nc(N)nc(N)c2N1
InChIKey: NDSDGUULXHNXGA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human Nitric oxide synthase-III with 2 uM H4Bip for 30 min
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 240.27, ALogP -1.41, HBA 8, HBD 6, PSA 142.34, QED 0.37
Compound (SMILES): CCCN(CCc1ccc(-c2ccccc2)cc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: ZTGHZZFXEASVBV-QPTUXGOLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A sialidase (neuraminidase)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 465.55, ALogP 2.33, HBA 5, HBD 3, PSA 121.96, QED 0.52
Compound (SMILES): COc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1OC
InChIKey: CCHZXKUIBPNVKD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-fused CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective concentration against retinoid receptor isoform (RAR beta) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Effective concentration against retinoid receptor isoform (RXR beta) expressed in CV-1 cells
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
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 RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Effective concentration against retinoid receptor isoform (RXR beta) expressed in CV-1 cells
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 413.36, ALogP 6.56, HBA 1, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)NCC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: ILKRGFKOTHKFFT-OHUGHZGNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO cells assessed as reduction in ERK1/2 phosphorylation level
Measurement: EC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 421.59, ALogP 4.11, HBA 4, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(C)C)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: PVVQIDJUCGYOLM-OHUGHZGNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for Opioid receptor delta 1 by the inhibition of binding of [3H]-p-DPDPE human cloned receptors.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 421.59, ALogP 4.07, HBA 4, HBD 0, PSA 36.02, QED 0.63
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(C(C)C)C(C)C)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: CYICNDXWTYTFMA-UAABGXCFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for Opioid receptor delta 1 by the inhibition of binding of [3H]-p-DPDPE human cloned receptors.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 477.69, ALogP 5.62, HBA 4, HBD 0, PSA 36.02, QED 0.44
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3cccc4ccccc34)CC1)O2
InChIKey: KVIRFFFBTUTUIZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against Alpha-1A adrenergic receptor in human prostatic tissue
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 545.66, ALogP 5.29, HBA 7, HBD 1, PSA 101.74, QED 0.35
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(C)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: GWFIDOKEVUDHAB-YZIHRLCOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for Opioid receptor delta 1 by the inhibition of binding of [3H]-p-DPDPE human cloned receptors.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 435.61, ALogP 4.46, HBA 4, HBD 0, PSA 36.02, QED 0.57
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CCC)CCC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: PEOYUWUCKZVWCZ-UAABGXCFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for Opioid receptor delta 1 by the inhibition of binding of [3H]-p-DPDPE human cloned receptors.
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 477.69, ALogP 5.63, HBA 4, HBD 0, PSA 36.02, QED 0.39
Compound (SMILES): CCc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: QILMPCDNRZKKIT-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 = 810 nM (pChEMBL 6.090000152587891)
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 RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Effective concentration against retinoid receptor isoform (RXR beta) expressed in CV-1 cells
Measurement: EC50 = 289 nM (pChEMBL 6.539999961853027)
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 RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Effective concentration against retinoid receptor isoform (RXR beta) expressed in CV-1 cells
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 362.51, ALogP 6.36, HBA 1, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): N=C(N)c1cccc(C(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: GFNNYWHGGRIURL-SANMLTNESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: IC50 = 77900 nM (pChEMBL 4.110000133514404)
Descriptors: MW 553.64, ALogP 3.49, HBA 5, HBD 4, PSA 159.44, QED 0.21
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 RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Effective concentration against retinoid receptor isoform (RXR beta) expressed in CV-1 cells
Measurement: EC50 = 313 nM (pChEMBL 6.5)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective concentration against retinoid receptor isoform (RAR beta) expressed in CV-1 cells
Measurement: EC50 = 1388 nM (pChEMBL 5.860000133514404)
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: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition of normocholesterolemic rabbit liver ACAT
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 501.73, ALogP 7.29, HBA 4, HBD 1, PSA 72.47, QED 0.37
Compound (SMILES): COc1cc2nccc(Nc3cccc(Br)c3)c2cc1OC
InChIKey: WCVTXEYTMLUPPQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05030
Assay: Inhibition of PDGF-BB induced PDGF-B receptor autophosphorylation in rat mesangial cells.
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 359.22, ALogP 4.76, HBA 4, HBD 1, PSA 43.38, QED 0.73
Compound (SMILES): NCC1OCCc2c1ccc(O)c2O
InChIKey: JBSRTZUQAXYSQB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Tested for binding affinity against beta-1 adrenergic receptor in rat brain using [3H]-CGP- 26505 as radioligand
Measurement: Ki = 40300 nM (pChEMBL 4.389999866485596)
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 RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Effective concentration against retinoid receptor isoform (RXR beta) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Effective concentration against retinoid receptor isoform (RXR beta) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Effective concentration against retinoid receptor isoform (RXR beta) expressed in CV-1 cells
Measurement: EC50 = 262 nM (pChEMBL 6.579999923706055)
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 RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Effective concentration against retinoid receptor isoform (RXR beta) expressed in CV-1 cells
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
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 RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Effective concentration against retinoid receptor isoform (RXR beta) expressed in CV-1 cells
Measurement: EC50 = 198 nM (pChEMBL 6.699999809265137)
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 RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Effective concentration against retinoid receptor isoform (RXR beta) expressed in CV-1 cells
Measurement: EC50 = 1976 nM (pChEMBL 5.699999809265137)
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 RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Effective concentration against retinoid receptor isoform (RXR beta) expressed in CV-1 cells
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 415.33, ALogP 5.73, HBA 2, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): C[N+](C)(C)CCCCCC[N+](C)(C)C
InChIKey: VZJFGSRCJCXDSG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 202.39, ALogP 1.96, HBA 0, HBD 0, PSA 0, QED 0.44
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 RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Effective concentration against retinoid receptor isoform (RXR beta) expressed in CV-1 cells
Measurement: EC50 = 202 nM (pChEMBL 6.699999809265137)
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 RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Effective concentration against retinoid receptor isoform (RXR beta) expressed in CV-1 cells
Measurement: EC50 = 189 nM (pChEMBL 6.71999979019165)
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: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of Fibroblast growth factor receptor in NIH 3T3 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
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), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity at mutant D2 receptor (S197A) in C6 (glioma) cell membranes.
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 329.83, ALogP 3.93, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N3CCCCCC3)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: HWJXNJUIVILBAP-UAABGXCFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for Opioid receptor delta 1 by the inhibition of binding of [3H]-p-DPDPE human cloned receptors.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 475.68, ALogP 5.38, HBA 4, HBD 0, PSA 36.02, QED 0.5
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N3CCCCC3)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: ZMVFPDSYCFNQEK-AWVRMFGXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for Opioid receptor delta 1 by the inhibition of binding of [3H]-p-DPDPE human cloned receptors.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 461.65, ALogP 4.99, HBA 4, HBD 0, PSA 36.02, QED 0.54
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), Rattus norvegicus
UniProt: P33533
Assay: Agonist activity for Opioid receptor delta 1
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 768.87, ALogP -1.66, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N3CCCC3)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: YXQSLSJCYHPICP-UMTXDNHDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for Opioid receptor delta 1 by the inhibition of binding of [3H]-p-DPDPE human cloned receptors.
Measurement: IC50 = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 447.62, ALogP 4.6, HBA 4, HBD 0, PSA 36.02, QED 0.58
Compound (SMILES): CCCCCCCCC(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1
InChIKey: LCRJAKNCIMQCLJ-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity of compound against Beta-2 adrenergic receptor was determined
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 638.85, ALogP 4.18, HBA 8, HBD 5, PSA 165.14, QED 0.13