lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: MEUCPCLKGZSHTA-XYAYPHGZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 0.5754 nM (pChEMBL 9.239999771118164)
Descriptors: MW 1632.29
Compound (SMILES): O=C1CC(CN2CCN(c3ncccn3)CC2)Cc2occc21
InChIKey: FLXRQZHNCDCQLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro affinity against serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 312.37, ALogP 1.64, HBA 6, HBD 0, PSA 62.47, QED 0.86
Compound (SMILES): c1ccc(CCCNC2CCCCN(CCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: ZYUGAHBWNOIKHF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor using radioligand ([3H](+)-pentazocine) binding assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 442.65, ALogP 5.87, HBA 3, HBD 1, PSA 24.5, QED 0.38
Compound (SMILES): O=C(CCCCN1CCN(CC2CC(=O)c3ccoc3C2)CC1)c1ccc(F)cc1
InChIKey: MFOZPYTUDQEMMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Compound was evaluated for antagonism against serotonin (5-hydroxytryptamine 2B receptor ) receptor
Measurement: Kd = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 412.51, ALogP 3.83, HBA 5, HBD 0, PSA 53.76, QED 0.49
Compound (SMILES): CN(C)CCc1c[nH]c2c(F)ccc(O)c12
InChIKey: LPDHCZRVHHMQEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Evaluated for the binding constant at [3H]8-OH-DPAT-labeled human 5-hydroxytryptamine 1A receptor receptor
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 222.26, ALogP 2.12, HBA 2, HBD 2, PSA 39.26, QED 0.83
Compound (SMILES): c1ccc(CCCN2CCCCC(NCCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: RFRAMHBONGDSJV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor using radioligand ([3H](+)-pentazocine) binding assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 442.65, ALogP 5.87, HBA 3, HBD 1, PSA 24.5, QED 0.38
Compound (SMILES): CN(C)CCc1c[nH]c2cc(F)cc(O)c12
InChIKey: CMRIBSGIDFNZGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Evaluated for the binding constant at [3H]8-OH-DPAT-labeled human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 222.26, ALogP 2.12, HBA 2, HBD 2, PSA 39.26, QED 0.83
Compound (SMILES): COc1ccc2[nH]cc(CCN(C)C)c2c1F
InChIKey: CTEKFOKTEGQYLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: EC50 for inhibition of 50 uM forskolin-stimulated cAMP accumulation against 5-hydroxytryptamine 1A receptor
Measurement: EC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 236.29, ALogP 2.42, HBA 2, HBD 1, PSA 28.26, QED 0.88
Compound (SMILES): O=C1CC(CN2CCN(c3ccccn3)CC2)Cc2occc21
InChIKey: IVSGQJPRVWTHND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Compound was evaluated for antagonism against serotonin (5-hydroxytryptamine 2B receptor ) receptor
Measurement: Kd = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 311.38, ALogP 2.24, HBA 5, HBD 0, PSA 49.58, QED 0.87
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: ZWNUQDJANZGVFO-YHSALVGYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 1533.24
Compound (SMILES): C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@@H]12
InChIKey: KRVXMNNRSSQZJP-PHFHYRSDSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 274.45, ALogP 4.56, HBA 1, HBD 1, PSA 20.23, QED 0.64
Compound (SMILES): O=C1CC(CN2CCN(c3ccccc3)CC2)Cc2occc21
InChIKey: WTEKLQYQDYLCLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Compound was evaluated for antagonism against serotonin (5-hydroxytryptamine 2B receptor ) receptor
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 310.4, ALogP 2.85, HBA 4, HBD 0, PSA 36.69, QED 0.87
Compound (SMILES): CNCCN(C)CCOC(c1ccccc1)c1ccccc1
InChIKey: VAIUDQXXZGHICS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor using radioligand ([3H](+)-pentazocine) binding assay
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 298.43, ALogP 2.94, HBA 3, HBD 1, PSA 24.5, QED 0.77
Compound (SMILES): CN(CCCc1ccccc1)CCN(C)CCOC(c1ccccc1)c1ccccc1
InChIKey: RLHULZKZUDFBGK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor using radioligand ([3H](+)-pentazocine) binding assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 416.61, ALogP 5.29, HBA 3, HBD 0, PSA 15.71, QED 0.38
Compound (SMILES): c1ccc(CCCN2CCCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: IRSSQYPVPPWBSQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor using radioligand ([3H](+)-pentazocine) binding assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 428.62, ALogP 5.43, HBA 3, HBD 0, PSA 15.71, QED 0.43
Compound (SMILES): c1ccc(C(OCCN2CCNCC2)c2ccccc2)cc1
InChIKey: MBFDHHKTIBKZNR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor using radioligand ([3H](+)-pentazocine) binding assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 296.41, ALogP 2.7, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): C[C@@H]1CN(CCOC(c2ccccc2)c2ccccc2)[C@@H](C)CN1CCOC(c1ccccc1)c1ccccc1
InChIKey: LIDYDSLIYWWVDI-RNPORBBMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor using radioligand ([3H](+)-pentazocine) binding assay
Measurement: IC50 = 4001 nM (pChEMBL 5.400000095367432)
Descriptors: MW 534.74, ALogP 6.99, HBA 4, HBD 0, PSA 24.94, QED 0.2
Compound (SMILES): c1ccc(C(OCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)c2ccccc2)cc1
InChIKey: OYZBDSAALZWYTR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat serotonin transporter
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 506.69, ALogP 6.22, HBA 4, HBD 0, PSA 24.94, QED 0.23
Compound (SMILES): Fc1ccc(C(OCCN2CCNCC2)c2ccc(F)cc2)cc1
InChIKey: WYRSBHWYBFSZIQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor using radioligand ([3H](+)-pentazocine) binding assay
Measurement: IC50 = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 332.39, ALogP 2.98, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): CN1CCC[C@H]1[C@H]1CCc2ccc(O)cc2O1
InChIKey: ZNYNSJDQHMXNFR-QWHCGFSZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Recovery following a 5 min wash after 100 uM application and 300 uM of ACh for Nicotinic acetylcholine receptor alpha7
Measurement: EC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 233.31, ALogP 2.18, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): O=C(CCCN1CCN(CC2CC(=O)c3ccoc3C2)CC1)c1ccc(F)cc1
InChIKey: UHYVILBATXSTKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 398.48, ALogP 3.44, HBA 5, HBD 0, PSA 53.76, QED 0.67
Compound (SMILES): C[C@@H]1CN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)[C@@H](C)CN1
InChIKey: ANYGZQHMXQTJQV-CVEARBPZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat serotonin transporter
Measurement: IC50 = 8940 nM (pChEMBL 5.050000190734863)
Descriptors: MW 360.45, ALogP 3.75, HBA 3, HBD 1, PSA 24.5, QED 0.85
Compound (SMILES): C[C@@H]1CN(CCOC(c2ccccc2)c2ccccc2)[C@@H](C)CN1
InChIKey: SMWLSBSKAOWHDQ-MSOLQXFVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor using radioligand ([3H](+)-pentazocine) binding assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 324.47, ALogP 3.47, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): C[C@@H]1CN(CCCc2ccccc2)[C@@H](C)CN1CCCc1ccccc1
InChIKey: LKOCZDGKQPKBPV-SZPZYZBQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor using radioligand ([3H](+)-pentazocine) binding assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 350.55, ALogP 4.65, HBA 2, HBD 0, PSA 6.48, QED 0.68
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIKey: HWRKZNBGZMBBTP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for rat dopamine D2 receptor expressed in CHO-K1 cells
Measurement: Ki = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 336.34, ALogP 2.5, HBA 4, HBD 1, PSA 62.4, QED 0.67
Compound (SMILES): C[C@H](O)CNc1cc(-c2[nH]c3cccnc3c2-c2ccc(F)cc2)ccn1
InChIKey: KCXCFBQZWGUDQC-ZDUSSCGKSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of I-kappa-B-kinase beta
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.41, ALogP 4.22, HBA 4, HBD 3, PSA 73.83, QED 0.5
Compound (SMILES): O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2occc21
InChIKey: XFBPGUPMMWBWAS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro affinity against Dopamine receptor D1
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 355.41, ALogP 3.76, HBA 4, HBD 0, PSA 50.52, QED 0.78
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2occc21
InChIKey: RJXYBXCQVVCCAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human cloned 5HT2A receptor
Measurement: Ki = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 368.41, ALogP 4.18, HBA 5, HBD 0, PSA 59.48, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CC2CC(=O)c3ccoc3C2)CC1
InChIKey: KDVQFYXINILZBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Compound was evaluated for antagonism against serotonin (5-hydroxytryptamine 2B receptor ) receptor
Measurement: Kd = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 340.42, ALogP 2.86, HBA 5, HBD 0, PSA 45.92, QED 0.86
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(OCc3ccccc3)cc12
InChIKey: IDIJUWFVRXORPJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 receptor expressed in human T-REx-293 cells assessed as inhibition of icilin-induced 45calcium influx treated 5 mins before icilin challenge measured after 5 mins
Measurement: IC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 294.4, ALogP 3.85, HBA 2, HBD 1, PSA 28.26, QED 0.75
Compound (SMILES): COc1ccc(CNC(=O)/C=C/c2ccc3[nH]cc(CCN(C)C)c3c2)cc1
InChIKey: LBVZWEWTNUDWNS-YRNVUSSQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was tested for binding affinity against cloned human 5-hydroxytryptamine 1A receptor expressed in CHO-K1 cells.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 377.49, ALogP 3.61, HBA 3, HBD 2, PSA 57.36, QED 0.59
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(CF)cc1N
InChIKey: OTCJLGGVKHCDCO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro displacement of [3H]nisoxetine from human norepinephrine transporter expressed in HEK293 cells
Measurement: Ki = 663.8 nM (pChEMBL 6.179999828338623)
Descriptors: MW 290.41, ALogP 3.95, HBA 3, HBD 1, PSA 29.26, QED 0.85
Compound (SMILES): CCN(CC)CCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIKey: RIQXJVJIJZOICG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for rat dopamine D2 receptor expressed in CHO-K1 cells
Measurement: Ki = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 364.39, ALogP 3.28, HBA 4, HBD 1, PSA 62.4, QED 0.6
Compound (SMILES): c1ccc(CCCN2CCCCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: OROJBVXOPXWKMA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor using radioligand ([3H](+)-pentazocine) binding assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 442.65, ALogP 5.82, HBA 3, HBD 0, PSA 15.71, QED 0.39
Compound (SMILES): NCCCCNCCOC(c1ccccc1)c1ccccc1
InChIKey: QIUQNJJBWMDVGP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor using radioligand ([3H](+)-pentazocine) binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.43, ALogP 3.12, HBA 3, HBD 2, PSA 47.28, QED 0.66
Compound (SMILES): C[C@@H]1CN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)[C@@H](C)CN1CCOC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: CBIYBJFMBUATEB-WMPKNSHKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor using radioligand ([3H](+)-pentazocine) binding assay
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 606.7, ALogP 7.55, HBA 4, HBD 0, PSA 24.94, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(=O)O
InChIKey: PNMZQWKBJIQQJL-FAUHKOHMSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Compound was evaluated for affinity towards Corticotropin releasing factor receptor 1 expressing tissues such as Cortex, cerebellum
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 4758.52
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc2n[nH]cc2c2nc(-c3ccco3)nn12
InChIKey: CSGAYPUTEQNSDK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells; range 0.34-0.73
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 394.78, ALogP 3.56, HBA 7, HBD 3, PSA 126.03, QED 0.43
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: AXXIDQZJAQSNEN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 593.64, ALogP 3.41, HBA 9, HBD 2, PSA 160.42, QED 0.19
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@H]1C(=O)O
InChIKey: VTVUYFFDQHWCTJ-WMIMKTLMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was measured against mutated human Opioid receptor delta 1 (W248L)
Measurement: IC50 = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 680.25, ALogP 1.77, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): CC(C)(C)c1ccc(C(c2cccc(O)c2)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: PNVIEMCZBRMSPB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Tested for electrically induced smooth muscle contractions from mouse vas deferens expressed in delta opioid receptors
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 414.59, ALogP 5.6, HBA 3, HBD 1, PSA 26.71, QED 0.59
Compound (SMILES): Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1
InChIKey: PWNMXPDKBYZCOO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.47, ALogP 2.64, HBA 9, HBD 1, PSA 109.13, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CCc4cc(Br)c(Br)cc4Br)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: LZFKHGMOYUQWQX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells; range 17-36
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 731.2, ALogP 6.92, HBA 9, HBD 2, PSA 124.4, QED 0.17
Compound (SMILES): c1cncc(-c2ccccc2OCC2=NCCN2)c1
InChIKey: VARULOWOKPYQRB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity of compound towards Alpha-1A adrenergic receptor using membranes prepared from Rat-1 fibroblasts expressing human Alpha-1A adrenergic receptor
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 253.31, ALogP 2.13, HBA 4, HBD 1, PSA 46.51, QED 0.91
Compound (SMILES): Cc1ccoc1-c1ccccc1OCC1=NCCN1
InChIKey: RKVMBHNDKVMNKU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity of compound towards Alpha-1A adrenergic receptor using membranes prepared from Rat-1 fibroblasts expressing human Alpha-1A adrenergic receptor
Measurement: IC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 256.3, ALogP 2.64, HBA 4, HBD 1, PSA 46.76, QED 0.91
Compound (SMILES): c1c[nH]c(-c2ccccc2OCC2=NCCN2)c1
InChIKey: QLXHLSBDLHEIEV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity of compound towards Alpha-1A adrenergic receptor using membranes prepared from Rat-1 fibroblasts expressing human Alpha-1A adrenergic receptor
Measurement: IC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 241.29, ALogP 2.06, HBA 3, HBD 2, PSA 49.41, QED 0.86
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(Cl)cc3)C1C2
InChIKey: YORGMIJPUNVMJR-YBFXNURJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Ability to inhibit [3H]U-69593 binding to guinea pig Opioid receptor kappa 1
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 367.88, ALogP 4.43, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): COc1ccc(/C=C2/C(=O)CC3(c4cccc(O)c4)CCN(C)C2C3)cc1
InChIKey: ABVYYLMONIBFMA-UDWIEESQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Ability to inhibit [3H]U-69593 binding to guinea pig Opioid receptor kappa 1
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 363.46, ALogP 3.79, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/C3CC3)C1C2
InChIKey: HSBXJWCCDJBVER-CXUHLZMHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Ability to inhibit [3H]U-69593 binding to guinea pig Opioid receptor kappa 1
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 297.4, ALogP 3.03, HBA 3, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CC(C)=CCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: FKTKRJGYATWTBW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells; range 50-61
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 462.9, ALogP 5, HBA 8, HBD 2, PSA 115.17, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CC=C(C)C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: AISZDPKOHKVRLJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells; range 35-47
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 458.48, ALogP 4.35, HBA 9, HBD 2, PSA 124.4, QED 0.36
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3cccc(I)c3)C1C2
InChIKey: JTZKNEJWQJLWTH-YBFXNURJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Ability to inhibit [3H]U-69593 binding to guinea pig Opioid receptor kappa 1
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 459.33, ALogP 4.39, HBA 3, HBD 1, PSA 40.54, QED 0.54
Compound (SMILES): COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1
InChIKey: YKJYKKNCCRKFSL-RDBSUJKOSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 265.31, ALogP 0.5, HBA 5, HBD 2, PSA 67.79, QED 0.78
Compound (SMILES): CCCN(CCC)CCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIKey: WWJQYDAINIQCOK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for rat dopamine D2 receptor expressed in CHO-K1 cells
Measurement: Ki = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 392.44, ALogP 4.06, HBA 4, HBD 1, PSA 62.4, QED 0.52
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(=O)c(O)cc1[C@@H](NC(C)=O)CC2
InChIKey: PRGILOMAMBLWNG-HNNXBMFYSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Inhibitory concentration against tubulin assembly
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 385.42, ALogP 2.57, HBA 6, HBD 2, PSA 94.09, QED 0.84
Compound (SMILES): CCCN(CCC)CCc1c[nH]c2ccc(O)cc12
InChIKey: CWMOGUBWVJQDSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was tested for binding affinity against cloned human 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells.
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 260.38, ALogP 3.54, HBA 2, HBD 2, PSA 39.26, QED 0.8
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1
InChIKey: RCMQHQAAIDPTGY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor in isolated prostate tissue of rat
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 592.65, ALogP 3.12, HBA 8, HBD 3, PSA 177.21, QED 0.16
Compound (SMILES): NCCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIKey: GUJBOPKUKWHUKV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for rat dopamine D2 receptor expressed in CHO-K1 cells
Measurement: Ki = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 308.28, ALogP 1.9, HBA 4, HBD 2, PSA 85.18, QED 0.67
Compound (SMILES): O=c1oc2cc(OCc3ccccc3)ccc2c2c1CCC2
InChIKey: XQVDQBUDJDSCEP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-AAC GTC AGG GTC TTC C-BHQ1)-3' as substrate measured every 1 min by fluorescence analysis
Measurement: IC50 = 9170 nM (pChEMBL 5.039999961853027)
Descriptors: MW 292.33, ALogP 3.86, HBA 3, HBD 0, PSA 39.44, QED 0.69
Compound (SMILES): N[C@@H](C(=O)O)[C@@H]1[C@H](O)[C@H]1C(=O)O
InChIKey: LGSORWLWDBCUMM-XHGCLVTGSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Binding affinity towards Metabotropic glutamate receptor 3 was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 175.14, ALogP -1.91, HBA 4, HBD 4, PSA 120.85, QED 0.4
Compound (SMILES): CC(=O)N1CCCC(COc2ccc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)cc2)C1
InChIKey: NSVGIITTZNEHBU-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity was evaluated by measuring the displacement of [3H]-AVP (arginine vasopressin) from specific binding sites in kidney medulla obtained from rats
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 491.59, ALogP 4.09, HBA 5, HBD 0, PSA 79.39, QED 0.63
Compound (SMILES): CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)cc1
InChIKey: VTDRFBDVHAQBEB-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity was evaluated by measuring the displacement of [3H]AVP (arginine vasopressin) from specific binding sites in kidney medulla obtained from rats.
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 451.52, ALogP 3.35, HBA 5, HBD 1, PSA 88.18, QED 0.65
Compound (SMILES): N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2)cc1
InChIKey: MMURVNDSFNJHAM-OWOJBTEDSA-N
Target: RmtA (SINGLE PROTEIN), Emericella nidulans
UniProt: Q5VLE3
Assay: Inhibition of Aspergillus nidulans RmtA by TRF assay
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 264.33, ALogP 2.43, HBA 2, HBD 4, PSA 99.74, QED 0.39
Compound (SMILES): Cn1c(=O)[nH]c2[nH]cnc2c1=O
InChIKey: MVOYJPOZRLFTCP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [3H]N6-R-phenylisopropyladenosine (R-PIA) as radioligand
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 166.14, ALogP -1.05, HBA 4, HBD 2, PSA 83.54, QED 0.52
Compound (SMILES): CCC1=CC2Cc3nc4cc(F)ccc4c(N)c3C(C1)C2
InChIKey: XDJOJDHEYDJBLQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase isolated from Human erythrocytes.
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 282.36, ALogP 4.34, HBA 2, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): N[C@H](C(=O)O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIKey: IJVMOGKBEVRBPP-ZETCQYMHSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Metabotropic glutamate receptor 4 agonist activity to influence forskolin stimulated c-AMP formation in rat non neuronal cells
Measurement: EC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 239.18, ALogP 0.17, HBA 4, HBD 4, PSA 137.92, QED 0.59
Compound (SMILES): CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)NCc4ccccc43)CC2)cc1
InChIKey: ARYCLQZCSNCCEN-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity was evaluated by measuring the displacement of [3H]AVP (arginine vasopressin) from specific binding sites in kidney medulla obtained from rats.
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 450.54, ALogP 2.93, HBA 4, HBD 2, PSA 90.98, QED 0.63
Compound (SMILES): CC(=O)N1CCC(Oc2ccc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)cc2)CC1
InChIKey: UQJLIMBRSSQCGI-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity was evaluated by measuring the displacement of [3H]-AVP (arginine vasopressin) from specific binding sites in kidney medulla obtained from rats
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 477.56, ALogP 3.84, HBA 5, HBD 0, PSA 79.39, QED 0.67
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2
InChIKey: UKCBMHDZLYYTMI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 284.79, ALogP 4.47, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCn3ccnc3)c3ccccc23)cc1
InChIKey: FJPAWJIHSPCJMR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin) preincubated for 2 hrs followed by FRET peptide addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 4937 nM (pChEMBL 5.309999942779541)
Descriptors: MW 508.63, ALogP 6.55, HBA 6, HBD 2, PSA 86, QED 0.26
Compound (SMILES): OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HSTZMXCBWJGKHG-CUYWLFDKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.39, ALogP 0.45, HBA 8, HBD 6, PSA 139.84, QED 0.4
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2cccc(N)c2)n1
InChIKey: CKKYQUBTMVTTRV-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before substrate addition by FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 528.66, ALogP 5.26, HBA 7, HBD 3, PSA 106.67, QED 0.28
Compound (SMILES): COC(=O)N[C@@H]1Cc2ccc(NC(=O)c3cccc(C)c3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: JKHYOWBRQRJSTQ-OAQYLSRUSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 468.48, ALogP 5.76, HBA 3, HBD 2, PSA 67.43, QED 0.51
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1
InChIKey: MXWDSZWTBOCWBK-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant human LTA4H aminopeptidase activity expressed in Escherichia coli BL21 (DE3) pLysS assessed as formation of p-NA from Ala-p-NA preincubated for 10 mins followed by substrate addition measured after 10 mins
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 307.39, ALogP 1.94, HBA 4, HBD 3, PSA 81.67, QED 0.37
Compound (SMILES): CCC1=CC2Cc3nc4cccc(F)c4c(N)c3C(C1)C2
InChIKey: TUVOGCOVFCKQFT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Compound was evaluated for the inhibition of acetylcholinesterase activity from bovine erythrocytes after 30 minutes of incubation
Measurement: IC50 = 3.58 nM (pChEMBL 8.449999809265137)
Descriptors: MW 282.36, ALogP 4.34, HBA 2, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: VTGBZWHPJFMTKS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 46945 nM (pChEMBL 4.329999923706055)
Descriptors: MW 411.51, ALogP 5.52, HBA 4, HBD 2, PSA 77.24, QED 0.44
Compound (SMILES): CN(C)CCN(C)CCc1ccc(Cl)c(Cl)c1
InChIKey: MGVRNMUKTZOQOW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 275.22, ALogP 3.03, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CCN(CC)CCc1c[nH]c2cc(F)ccc12
InChIKey: RPWUTEXLVPDNEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: EC50 for inhibition of 50 uM forskolin-stimulated cAMP accumulation against 5-hydroxytryptamine 1A receptor
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 234.32, ALogP 3.19, HBA 1, HBD 1, PSA 19.03, QED 0.84
Compound (SMILES): CCN(CC)CCc1c[nH]c2ccccc12
InChIKey: LSSUMOWDTKZHHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: EC50 for inhibition of 50 uM forskolin-stimulated cAMP accumulation against 5-hydroxytryptamine 1A receptor
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 216.33, ALogP 3.05, HBA 1, HBD 1, PSA 19.03, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccccc1
InChIKey: LTZHSBVHIKMMIM-GZHXFNRCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.43, ALogP 4.43, HBA 5, HBD 1, PSA 68.12, QED 0.61
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)CCN1CCCCCC1
InChIKey: UPBDZILZTPVMPX-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.32, ALogP 4.34, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2ccc(F)cc2)cc1
InChIKey: NNPGQYMXSXYOPB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor using radioligand ([3H](+)-pentazocine) binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 578.65, ALogP 6.77, HBA 4, HBD 0, PSA 24.94, QED 0.17
Compound (SMILES): CCN(CC)CCc1c[nH]c2ccc(OC)cc12
InChIKey: KGDVJQQWCDDEPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: EC50 for inhibition of 50 uM forskolin-stimulated cAMP accumulation against 5-hydroxytryptamine 1A receptor
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 246.35, ALogP 3.06, HBA 2, HBD 1, PSA 28.26, QED 0.85
Compound (SMILES): CN1CCCC[C@H]1[C@H]1CCc2ccc(O)cc2O1
InChIKey: BWEKAFCCTNIBFD-UONOGXRCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Recovery following a 5 min wash after 10 uM application and 300 uM of ACh for Nicotinic acetylcholine receptor alpha7
Measurement: EC50 = 1192 nM (pChEMBL 5.920000076293945)
Descriptors: MW 247.34, ALogP 2.57, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCc3ccncc3)c3ccccc23)cc1
InChIKey: RCOGIBMVENMBNJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Dissociation constant at Tref against human Mitogen-activated protein kinase p38 alpha
Measurement: Kd = 0.104 nM (pChEMBL 9.979999542236328)
Descriptors: MW 519.65, ALogP 7.29, HBA 5, HBD 2, PSA 81.07, QED 0.24
Compound (SMILES): COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1
InChIKey: HRRBJVNMSRJFHQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.5, ALogP 3.41, HBA 5, HBD 1, PSA 45.17, QED 0.67
Compound (SMILES): COC(=O)N[C@H]1Cc2ccc(NC(=O)c3cccc(C)c3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: JKHYOWBRQRJSTQ-NRFANRHFSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay
Measurement: IC50 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 468.48, ALogP 5.76, HBA 3, HBD 2, PSA 67.43, QED 0.51
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](NCc2ccccn2)C3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: VFQLHOJNCNGPIK-SANMLTNESA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as apolipoprotein B production by ELISA
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 501.55, ALogP 6.59, HBA 3, HBD 2, PSA 54.02, QED 0.31
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: MEUCPCLKGZSHTA-XYAYPHGZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 1632.29
Compound (SMILES): O=C1CC(CN2CCN(c3ncccn3)CC2)Cc2occc21
InChIKey: FLXRQZHNCDCQLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro affinity against serotonin (5-hydroxytryptamine 2C) receptor
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 312.37, ALogP 1.64, HBA 6, HBD 0, PSA 62.47, QED 0.86
Compound (SMILES): COc1ccc2[nH]cc(CCN(C)C)c2c1F
InChIKey: CTEKFOKTEGQYLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT-as radioligand
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 236.29, ALogP 2.42, HBA 2, HBD 1, PSA 28.26, QED 0.88
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: ZWNUQDJANZGVFO-YHSALVGYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in HEK293 cells assessed as inhibition of GnRH-induced luciferase response by reporter gene assay
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 1533.24
Compound (SMILES): O=C1CC(CN2CCN(c3ccccc3)CC2)Cc2occc21
InChIKey: WTEKLQYQDYLCLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2B receptor of Rat stomach fundus
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 310.4, ALogP 2.85, HBA 4, HBD 0, PSA 36.69, QED 0.87
Compound (SMILES): c1ccc(C(OCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)c2ccccc2)cc1
InChIKey: OYZBDSAALZWYTR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor using radioligand ([3H](+)-pentazocine) binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.69, ALogP 6.22, HBA 4, HBD 0, PSA 24.94, QED 0.23
Compound (SMILES): CN1CCC[C@H]1[C@H]1CCc2ccc(O)cc2O1
InChIKey: ZNYNSJDQHMXNFR-QWHCGFSZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: In vitro binding affinity towards nicotinic (alpha4-beta2) receptor using [3H]cytisine in rat brain
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 233.31, ALogP 2.18, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): C[C@@H]1CN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)[C@@H](C)CN1
InChIKey: ANYGZQHMXQTJQV-CVEARBPZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor using radioligand ([3H](+)-pentazocine) binding assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 360.45, ALogP 3.75, HBA 3, HBD 1, PSA 24.5, QED 0.85
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIKey: HWRKZNBGZMBBTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was tested for binding affinity against human 5-hydroxytryptamine 1D receptor alpha clones expressed in human embryonic kidney (HEK 293) cells line.
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 336.34, ALogP 2.5, HBA 4, HBD 1, PSA 62.4, QED 0.67
Compound (SMILES): C[C@H](O)CNc1cc(-c2[nH]c3cccnc3c2-c2ccc(F)cc2)ccn1
InChIKey: KCXCFBQZWGUDQC-ZDUSSCGKSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of interleukin-1 receptor-associated kinase 1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.41, ALogP 4.22, HBA 4, HBD 3, PSA 73.83, QED 0.5
Compound (SMILES): O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2occc21
InChIKey: XFBPGUPMMWBWAS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against Dopamine receptor D2
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 355.41, ALogP 3.76, HBA 4, HBD 0, PSA 50.52, QED 0.78
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2occc21
InChIKey: RJXYBXCQVVCCAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory constant on human 5-hydroxytryptamine 2A receptor transfected in to CHO cells
Measurement: Ki = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 368.41, ALogP 4.18, HBA 5, HBD 0, PSA 59.48, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CC2CC(=O)c3ccoc3C2)CC1
InChIKey: KDVQFYXINILZBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory constant on 5-hydroxytryptamine 2A receptor of Rat frontal cortex
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 340.42, ALogP 2.86, HBA 5, HBD 0, PSA 45.92, QED 0.86
Compound (SMILES): COc1ccc(CNC(=O)/C=C/c2ccc3[nH]cc(CCN(C)C)c3c2)cc1
InChIKey: LBVZWEWTNUDWNS-YRNVUSSQSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was tested for binding affinity against cloned human 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 377.49, ALogP 3.61, HBA 3, HBD 2, PSA 57.36, QED 0.59
Compound (SMILES): CCN(CC)CCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIKey: RIQXJVJIJZOICG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was tested for binding affinity against human 5-hydroxytryptamine 1D receptor alpha clones expressed in human embryonic kidney (HEK 293) cells line.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 364.39, ALogP 3.28, HBA 4, HBD 1, PSA 62.4, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(=O)O
InChIKey: PNMZQWKBJIQQJL-FAUHKOHMSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: In vitro effective concentration for mouse corticotropin releasing factor 2 receptor
Measurement: EC50 = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 4758.52
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc2n[nH]cc2c2nc(-c3ccco3)nn12
InChIKey: CSGAYPUTEQNSDK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of cAMP accumulation in CHO cells expressing human A3 adenosine receptor
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 394.78, ALogP 3.56, HBA 7, HBD 3, PSA 126.03, QED 0.43
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: AXXIDQZJAQSNEN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 593.64, ALogP 3.41, HBA 9, HBD 2, PSA 160.42, QED 0.19
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@H]1C(=O)O
InChIKey: VTVUYFFDQHWCTJ-WMIMKTLMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47748
Assay: Displacement of radiolabeled NalBzOH from kappa3 opioid receptor in Hartley guinea pig brain
Measurement: Ki = 1028 nM (pChEMBL 5.989999771118164)
Descriptors: MW 680.25, ALogP 1.77, HBA 9, HBD 7, PSA 199.95, QED 0.21