lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)Nc2ccc(I)cc2)cc1)COc1ccccc1
InChIKey: ICKUXTSXEHWQSP-FTBISJDPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 547.46, ALogP 4.67, HBA 4, HBD 4, PSA 65.55, QED 0.17
Compound (SMILES): Cl.O=S(=O)(Nc1ccccc1)c1ccc(CCNC[C@@H](O)COc2ccccc2)cc1
InChIKey: HFGKUUIDPMFEBL-ZMBIFBSDSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 426.54, ALogP 3.06, HBA 5, HBD 3, PSA 87.66, QED 0.41
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(Nc2ccccc2)cc1)COc1ccccc1
InChIKey: JDDBFLDPVCNEHW-FTBISJDPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.47, ALogP 4, HBA 4, HBD 3, PSA 53.52, QED 0.48
Compound (SMILES): Cl.N#C/N=C(\Nc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: GVOAACZHWDLLIX-BQAIUKQQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 429.52, ALogP 3.62, HBA 5, HBD 4, PSA 101.7, QED 0.17
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)NCc2ccccc2)cc1)COc1ccccc1
InChIKey: ASBNHDIFMTVLGP-BQAIUKQQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 435.59, ALogP 3.75, HBA 4, HBD 4, PSA 65.55, QED 0.27
Compound (SMILES): COc1ccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)cc1.Cl
InChIKey: ZFEXWHMXROQZCT-FTBISJDPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 451.59, ALogP 4.08, HBA 5, HBD 4, PSA 74.78, QED 0.26
Compound (SMILES): CCOC(=O)CCc1ccc(OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c(C#N)c1.Cl
InChIKey: IFWPZKFWNGLFCD-UFTMZEDQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 474.6, ALogP 4.56, HBA 6, HBD 2, PSA 91.58, QED 0.37
Compound (SMILES): Cl.O=C(NO)[C@H]1CC(OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1
InChIKey: RUFCUNSVBIYRLT-CPLNNKCJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 430.51, ALogP 1.09, HBA 6, HBD 3, PSA 111.21, QED 0.49
Compound (SMILES): CCC[C@@]1(O)[C@H](C)CN(C(=O)[C@H]2CN(c3cccnn3)C[C@@H]2c2ccc(F)cc2F)C[C@@H]1C.Cl
InChIKey: HSGRXTMDRODSCQ-AMMQLTGASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human recombinant MC3 receptor expressed in CHO cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 458.55, ALogP 3.62, HBA 5, HBD 1, PSA 69.56, QED 0.74
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CN(c3cccnn3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)C1CC1.Cl
InChIKey: BBTJQZVJTKUPJV-CJRRCUKRSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human recombinant MC3 receptor expressed in CHO cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 456.54, ALogP 3.23, HBA 5, HBD 1, PSA 69.56, QED 0.77
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1.Cl
InChIKey: WWCBDWDDPAPGHX-UZEFPFOTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human recombinant MC1 receptor expressed in HEK293 cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 470.6, ALogP 4.78, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccc(F)cc1.Cl
InChIKey: RXYVKHYVFMRQSD-PGTWOVJDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human recombinant MC1 receptor expressed in HEK293 cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 488.59, ALogP 4.92, HBA 3, HBD 1, PSA 43.78, QED 0.67
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1.Cl
InChIKey: ORARAYNNVCKREJ-CHLRSDRASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human recombinant MC3 receptor expressed in CHO cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 > 19100 nM (pChEMBL 4.718999862670898)
Descriptors: MW 428.52, ALogP 3.61, HBA 3, HBD 1, PSA 43.78, QED 0.81
Compound (SMILES): Br.Clc1ccc(N2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)c(Cl)c1
InChIKey: JXIGJLXYAHDDQZ-PHJLCXHGSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonism of dopamine-stimulated [35S]GTP-gamma-S binding against human Dopamine receptor D4 in CHO cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 361.32, ALogP 4.92, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): Br.CN1CCc2ccccc2Cc2ccc(O)cc2CC1
InChIKey: UCIOVGXNJAERJD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by radioligand binding assay
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 267.37, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Br.COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCC3CCCCC3)CC2)c(OC)c1
InChIKey: JTLJPLTVDHZSRP-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]Arg8-vasopressin from rat vasopressin V1a receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 1912 nM (pChEMBL 5.71999979019165)
Descriptors: MW 619.85, ALogP 4.57, HBA 7, HBD 1, PSA 105.25, QED 0.39
Compound (SMILES): Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1.Cl
InChIKey: TUEJFGFQYKDAPM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 281.36, ALogP 2.84, HBA 4, HBD 2, PSA 47.86, QED 0.91
Compound (SMILES): Cl.NCC(O)C1CCCCCCC1
InChIKey: TYIRELDXFZWDBV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 171.28, ALogP 1.67, HBA 2, HBD 2, PSA 46.25, QED 0.66
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC.Cl
InChIKey: ZJOKWAWPAPMNIM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of human ErbB4 tyrosine kinase phosphorylation expressed in human CEM/4 cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 360.21, ALogP 4.15, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OCC.Cl
InChIKey: ORUPOBWCXJTTRX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of human ErbB4 tyrosine kinase phosphorylation expressed in human CEM/4 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 388.26, ALogP 4.93, HBA 5, HBD 1, PSA 56.27, QED 0.65
Compound (SMILES): CCS(=O)(=O)Nc1cccc(N2CCN(CCCCN3C(=O)C4CCCN4C3=O)CC2)c1.Cl
InChIKey: GQQHPWHBHFNFFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: In vitro binding affinity towards 5-hydroxytryptamine 3 receptor was determined
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 463.6, ALogP 1.78, HBA 6, HBD 1, PSA 93.27, QED 0.44
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(I)c3)c2cc1OCC.Cl
InChIKey: JSCGOJKRTKIGSV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of human ErbB4 tyrosine kinase phosphorylation expressed in human CEM/4 cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 435.26, ALogP 4.78, HBA 5, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1.Cl.Cl
InChIKey: UKQWLBSRVMKCDZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Effect on synaptosomal uptake inhibition of 5-hydroxytryptamine (5-HT)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.41, ALogP 3.79, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Cl.c1ccc2c(N3CCNCC3)nsc2c1
InChIKey: DOQLJTKEUIJSKK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 219.31, ALogP 1.71, HBA 4, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1.Cl
InChIKey: CLJHABUMMDMAFA-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.41, ALogP 3.43, HBA 3, HBD 3, PSA 52.49, QED 0.73
Compound (SMILES): Cl.O=C(Nc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: ZQIQTQSFUVDFCQ-FTBISJDPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.5, ALogP 3.9, HBA 4, HBD 4, PSA 82.62, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCC3CCCCC3)CC2)c(OC)c1.Cl
InChIKey: JDYRDOWDSPAMCB-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]Arg8-vasopressin from rat vasopressin V1a receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 3718 nM (pChEMBL 5.429999828338623)
Descriptors: MW 619.85, ALogP 4.57, HBA 7, HBD 1, PSA 105.25, QED 0.39
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(OC)c3)n2C)n(CCCOP(=O)(O)O)c1=O
InChIKey: DUCGTTGSVYZHJS-MDZDMXLPSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at GPR18 (unknown origin) by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.41, ALogP 1.21, HBA 9, HBD 2, PSA 137.81, QED 0.27
Compound (SMILES): COc1ccc(Cn2cnc(N)c3nc(C(C)(C)O)nc2-3)cc1OC1CCCC1.Cl
InChIKey: IEYVFYZFKMJPLX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human Phosphodiesterase 4D5 (PDE4D5) in baculovirus expression system
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 397.48, ALogP 2.97, HBA 8, HBD 2, PSA 108.31, QED 0.66
Compound (SMILES): CCCN1Cc2ccccc2C2c3cc(O)c(O)cc3OCC21.Cl
InChIKey: JJVMZJUGBIGJRB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human dopamine D4.4 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 311.38, ALogP 3.22, HBA 4, HBD 2, PSA 52.93, QED 0.84
Compound (SMILES): CCOc1cc2ncnc(NCc3ccc(F)cc3)c2cc1OCC.Cl
InChIKey: YNGFFHNVBVXSPX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErbB2 tyrosine kinase phosphorylation expressed in mouse BaF3 cells
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 341.39, ALogP 4.18, HBA 5, HBD 1, PSA 56.27, QED 0.7
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@H]1Cc1ccc(F)cc1)Cc1cc(F)c(F)cc1F
InChIKey: AQVOYEKSNXXHIW-AEFICSSHSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of amino peptidase P
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.43, ALogP 3.94, HBA 5, HBD 1, PSA 77.04, QED 0.4
Compound (SMILES): Cc1c(C(=O)C2C(C)(C)C2(C)C)c2ccccc2n1CCN1CCOCC1.Cl
InChIKey: BMGYPKGUPADDSX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 368.52, ALogP 4.15, HBA 4, HBD 0, PSA 34.47, QED 0.74
Compound (SMILES): CC[N+](CC)(CC)CCOc1cc(OCC[N+](CC)(CC)CC)c(C(=O)NCCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc1OCC[N+](CC)(CC)CC.Cl.[Br-].[Br-].[Br-]
InChIKey: UTRHBCJTDKKYBG-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Inhibition of [3H]NMS dissociation from porcine muscarinic M2 receptor
Measurement: EC50 = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 863.27, ALogP 8.31, HBA 7, HBD 3, PSA 110.81, QED 0.04
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(C(=O)NCCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc1.Cl.[Br-]
InChIKey: QTEPNTMUOBAANA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Inhibition of [3H]NMS dissociation from porcine muscarinic M2 receptor
Measurement: EC50 = 1.318 nM (pChEMBL 8.880000114440918)
Descriptors: MW 574.79, ALogP 5.8, HBA 5, HBD 3, PSA 92.35, QED 0.11
Compound (SMILES): CC[N+](CC)(CC)CCOc1cc(OCC[N+](CC)(CC)CC)cc(C(=O)NCCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)c1.Cl.[Br-].[Br-]
InChIKey: VPCABIGJOLMKNO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Inhibition of [3H]NMS dissociation from porcine muscarinic M2 receptor
Measurement: EC50 = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 719.03, ALogP 7.06, HBA 6, HBD 3, PSA 101.58, QED 0.06
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)NCCc2ccccc2)cc1)COc1ccccc1
InChIKey: UUSMRDPDASXAOR-JIDHJSLPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.62, ALogP 3.79, HBA 4, HBD 4, PSA 65.55, QED 0.25
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)NC2CCCCC2)cc1)COc1ccccc1
InChIKey: ZBKWDRFPPGDEGA-FTBISJDPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.61, ALogP 3.88, HBA 4, HBD 4, PSA 65.55, QED 0.34
Compound (SMILES): Cl.O=[N+]([O-])c1cccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)c1
InChIKey: AIYZNELMECAIHC-FTBISJDPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.56, ALogP 3.98, HBA 6, HBD 4, PSA 108.69, QED 0.15
Compound (SMILES): Cl.O=[N+]([O-])c1ccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)cc1
InChIKey: VRLQSDSKVPDQKT-FTBISJDPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.56, ALogP 3.98, HBA 6, HBD 4, PSA 108.69, QED 0.15
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)cc1
InChIKey: OTTKOPRYHISQCE-BOXHHOBZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.65, ALogP 2.71, HBA 6, HBD 5, PSA 125.71, QED 0.2
Compound (SMILES): Cl.O=C(Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1)Oc1ccccc1
InChIKey: LEJIWXLFJUJEEP-BOXHHOBZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 406.48, ALogP 3.87, HBA 5, HBD 3, PSA 79.82, QED 0.45
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)Nc2ccccc2)cc1)COc1ccccc1
InChIKey: IVKSXSKSQTVMQR-FTBISJDPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 421.57, ALogP 4.07, HBA 4, HBD 4, PSA 65.55, QED 0.29
Compound (SMILES): Cl.O=[N+]([O-])c1ccccc1NC(=S)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: SKYFPGPCAYZMNK-BDQAORGHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.56, ALogP 3.98, HBA 6, HBD 4, PSA 108.69, QED 0.15
Compound (SMILES): COc1ccccc1NC(=S)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1.Cl
InChIKey: VCSHPGFEXOTTDX-BOXHHOBZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 451.59, ALogP 4.08, HBA 5, HBD 4, PSA 74.78, QED 0.26
Compound (SMILES): COc1cccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)c1.Cl
InChIKey: GDWOBMZVSVAZQR-FTBISJDPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.59, ALogP 4.08, HBA 5, HBD 4, PSA 74.78, QED 0.26
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)Nc2ccc(Br)cc2)cc1)COc1ccccc1
InChIKey: YSIZCQWAOAZASM-FTBISJDPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.46, ALogP 4.83, HBA 4, HBD 4, PSA 65.55, QED 0.24
Compound (SMILES): COC(=O)c1ccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)cc1.Cl
InChIKey: IIEZUVNUABVUBS-BQAIUKQQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.6, ALogP 3.85, HBA 6, HBD 4, PSA 91.85, QED 0.19
Compound (SMILES): Cc1ccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)cc1.Cl
InChIKey: WYASXBOLSBAFGX-BQAIUKQQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.59, ALogP 4.38, HBA 4, HBD 4, PSA 65.55, QED 0.28
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)Nc2ccc(F)cc2)cc1)COc1ccccc1
InChIKey: ONHDRGDOMWFVEB-FTBISJDPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.56, ALogP 4.21, HBA 4, HBD 4, PSA 65.55, QED 0.28
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)Nc2ccc(I)cc2)cc1)COc1ccccc1
InChIKey: ICKUXTSXEHWQSP-FTBISJDPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 547.46, ALogP 4.67, HBA 4, HBD 4, PSA 65.55, QED 0.17
Compound (SMILES): Cl.O=S(=O)(Nc1ccccc1)c1ccc(CCNC[C@@H](O)COc2ccccc2)cc1
InChIKey: HFGKUUIDPMFEBL-ZMBIFBSDSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 426.54, ALogP 3.06, HBA 5, HBD 3, PSA 87.66, QED 0.41
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(Nc2ccccc2)cc1)COc1ccccc1
InChIKey: JDDBFLDPVCNEHW-FTBISJDPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 362.47, ALogP 4, HBA 4, HBD 3, PSA 53.52, QED 0.48
Compound (SMILES): Cl.N#C/N=C(\Nc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: GVOAACZHWDLLIX-BQAIUKQQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 429.52, ALogP 3.62, HBA 5, HBD 4, PSA 101.7, QED 0.17
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)NCc2ccccc2)cc1)COc1ccccc1
InChIKey: ASBNHDIFMTVLGP-BQAIUKQQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.59, ALogP 3.75, HBA 4, HBD 4, PSA 65.55, QED 0.27
Compound (SMILES): COc1ccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)cc1.Cl
InChIKey: ZFEXWHMXROQZCT-FTBISJDPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.59, ALogP 4.08, HBA 5, HBD 4, PSA 74.78, QED 0.26
Compound (SMILES): CCOC(=O)CCc1ccc(OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c(C#N)c1.Cl
InChIKey: IFWPZKFWNGLFCD-UFTMZEDQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 474.6, ALogP 4.56, HBA 6, HBD 2, PSA 91.58, QED 0.37
Compound (SMILES): Cl.O=C(NO)[C@H]1CC(OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1
InChIKey: RUFCUNSVBIYRLT-CPLNNKCJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 430.51, ALogP 1.09, HBA 6, HBD 3, PSA 111.21, QED 0.49
Compound (SMILES): CCC[C@@]1(O)[C@H](C)CN(C(=O)[C@H]2CN(c3cccnn3)C[C@@H]2c2ccc(F)cc2F)C[C@@H]1C.Cl
InChIKey: HSGRXTMDRODSCQ-AMMQLTGASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 458.55, ALogP 3.62, HBA 5, HBD 1, PSA 69.56, QED 0.74
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CN(c3cccnn3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)C1CC1.Cl
InChIKey: BBTJQZVJTKUPJV-CJRRCUKRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 456.54, ALogP 3.23, HBA 5, HBD 1, PSA 69.56, QED 0.77
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1.Cl
InChIKey: WWCBDWDDPAPGHX-UZEFPFOTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human recombinant MC3 receptor expressed in CHO cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 470.6, ALogP 4.78, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccc(F)cc1.Cl
InChIKey: RXYVKHYVFMRQSD-PGTWOVJDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human recombinant MC3 receptor expressed in CHO cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 488.59, ALogP 4.92, HBA 3, HBD 1, PSA 43.78, QED 0.67
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1.Cl
InChIKey: ORARAYNNVCKREJ-CHLRSDRASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 428.52, ALogP 3.61, HBA 3, HBD 1, PSA 43.78, QED 0.81
Compound (SMILES): Br.Clc1ccc(N2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)c(Cl)c1
InChIKey: JXIGJLXYAHDDQZ-PHJLCXHGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine receptor D2 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 361.32, ALogP 4.92, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): Br.CN1CCc2ccccc2Cc2ccc(O)cc2CC1
InChIKey: UCIOVGXNJAERJD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by radioligand binding assay
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 267.37, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Br.COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCC3CCCCC3)CC2)c(OC)c1
InChIKey: JTLJPLTVDHZSRP-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V2 receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 619.85, ALogP 4.57, HBA 7, HBD 1, PSA 105.25, QED 0.39
Compound (SMILES): Cl.NCC(O)C1CCCCCCC1
InChIKey: TYIRELDXFZWDBV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 171.28, ALogP 1.67, HBA 2, HBD 2, PSA 46.25, QED 0.66
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC.Cl
InChIKey: ZJOKWAWPAPMNIM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErbB2 tyrosine kinase phosphorylation expressed in mouse BaF3 cells
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 360.21, ALogP 4.15, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OCC.Cl
InChIKey: ORUPOBWCXJTTRX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErbB2 tyrosine kinase phosphorylation expressed in mouse BaF3 cells
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 388.26, ALogP 4.93, HBA 5, HBD 1, PSA 56.27, QED 0.65
Compound (SMILES): CCS(=O)(=O)Nc1cccc(N2CCN(CCCCN3C(=O)C4CCCN4C3=O)CC2)c1.Cl
InChIKey: GQQHPWHBHFNFFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: In vitro binding affinity towards 5-HT4 receptor was determined
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 463.6, ALogP 1.78, HBA 6, HBD 1, PSA 93.27, QED 0.44
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(I)c3)c2cc1OCC.Cl
InChIKey: JSCGOJKRTKIGSV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human ErbB2 tyrosine kinase phosphorylation expressed in mouse BaF3 cells
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 435.26, ALogP 4.78, HBA 5, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1.Cl.Cl
InChIKey: UKQWLBSRVMKCDZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Effect on synaptosomal uptake inhibition of Dopamine transporter
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 328.41, ALogP 3.79, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Cl.O=C(Nc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: ZQIQTQSFUVDFCQ-FTBISJDPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 405.5, ALogP 3.9, HBA 4, HBD 4, PSA 82.62, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCC3CCCCC3)CC2)c(OC)c1.Cl
InChIKey: JDYRDOWDSPAMCB-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]Arg8-vasopressin from human vasopressin V2 receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 619.85, ALogP 4.57, HBA 7, HBD 1, PSA 105.25, QED 0.39
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(OC)c3)n2C)n(CCCOP(=O)(O)O)c1=O
InChIKey: DUCGTTGSVYZHJS-MDZDMXLPSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at GPR55 (unknown origin) by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.41, ALogP 1.21, HBA 9, HBD 2, PSA 137.81, QED 0.27
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@H]1Cc1ccc(F)cc1)Cc1cc(F)c(F)cc1F
InChIKey: AQVOYEKSNXXHIW-AEFICSSHSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of prolidase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.43, ALogP 3.94, HBA 5, HBD 1, PSA 77.04, QED 0.4
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)NCCc2ccccc2)cc1)COc1ccccc1
InChIKey: UUSMRDPDASXAOR-JIDHJSLPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 449.62, ALogP 3.79, HBA 4, HBD 4, PSA 65.55, QED 0.25
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)NC2CCCCC2)cc1)COc1ccccc1
InChIKey: ZBKWDRFPPGDEGA-FTBISJDPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 427.61, ALogP 3.88, HBA 4, HBD 4, PSA 65.55, QED 0.34
Compound (SMILES): Cl.O=[N+]([O-])c1cccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)c1
InChIKey: AIYZNELMECAIHC-FTBISJDPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 466.56, ALogP 3.98, HBA 6, HBD 4, PSA 108.69, QED 0.15
Compound (SMILES): Cl.O=[N+]([O-])c1ccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)cc1
InChIKey: VRLQSDSKVPDQKT-FTBISJDPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 466.56, ALogP 3.98, HBA 6, HBD 4, PSA 108.69, QED 0.15
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)cc1
InChIKey: OTTKOPRYHISQCE-BOXHHOBZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 500.65, ALogP 2.71, HBA 6, HBD 5, PSA 125.71, QED 0.2
Compound (SMILES): Cl.O=[N+]([O-])c1ccccc1NC(=S)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: SKYFPGPCAYZMNK-BDQAORGHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 466.56, ALogP 3.98, HBA 6, HBD 4, PSA 108.69, QED 0.15
Compound (SMILES): COc1ccccc1NC(=S)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1.Cl
InChIKey: VCSHPGFEXOTTDX-BOXHHOBZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 451.59, ALogP 4.08, HBA 5, HBD 4, PSA 74.78, QED 0.26
Compound (SMILES): COc1cccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)c1.Cl
InChIKey: GDWOBMZVSVAZQR-FTBISJDPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 451.59, ALogP 4.08, HBA 5, HBD 4, PSA 74.78, QED 0.26
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)Nc2ccc(Br)cc2)cc1)COc1ccccc1
InChIKey: YSIZCQWAOAZASM-FTBISJDPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 500.46, ALogP 4.83, HBA 4, HBD 4, PSA 65.55, QED 0.24
Compound (SMILES): COC(=O)c1ccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)cc1.Cl
InChIKey: IIEZUVNUABVUBS-BQAIUKQQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 479.6, ALogP 3.85, HBA 6, HBD 4, PSA 91.85, QED 0.19
Compound (SMILES): Cc1ccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)cc1.Cl
InChIKey: WYASXBOLSBAFGX-BQAIUKQQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 435.59, ALogP 4.38, HBA 4, HBD 4, PSA 65.55, QED 0.28
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)Nc2ccc(F)cc2)cc1)COc1ccccc1
InChIKey: ONHDRGDOMWFVEB-FTBISJDPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 439.56, ALogP 4.21, HBA 4, HBD 4, PSA 65.55, QED 0.28
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)Nc2ccc(I)cc2)cc1)COc1ccccc1
InChIKey: ICKUXTSXEHWQSP-FTBISJDPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 547.46, ALogP 4.67, HBA 4, HBD 4, PSA 65.55, QED 0.17
Compound (SMILES): Cl.O=S(=O)(Nc1ccccc1)c1ccc(CCNC[C@@H](O)COc2ccccc2)cc1
InChIKey: HFGKUUIDPMFEBL-ZMBIFBSDSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 426.54, ALogP 3.06, HBA 5, HBD 3, PSA 87.66, QED 0.41
Compound (SMILES): Cl.N#C/N=C(\Nc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: GVOAACZHWDLLIX-BQAIUKQQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 429.52, ALogP 3.62, HBA 5, HBD 4, PSA 101.7, QED 0.17
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)NCc2ccccc2)cc1)COc1ccccc1
InChIKey: ASBNHDIFMTVLGP-BQAIUKQQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 435.59, ALogP 3.75, HBA 4, HBD 4, PSA 65.55, QED 0.27
Compound (SMILES): COc1ccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)cc1.Cl
InChIKey: ZFEXWHMXROQZCT-FTBISJDPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 451.59, ALogP 4.08, HBA 5, HBD 4, PSA 74.78, QED 0.26
Compound (SMILES): CCOC(=O)CCc1ccc(OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c(C#N)c1.Cl
InChIKey: IFWPZKFWNGLFCD-UFTMZEDQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 474.6, ALogP 4.56, HBA 6, HBD 2, PSA 91.58, QED 0.37
Compound (SMILES): Cl.O=C(NO)[C@H]1CC(OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1
InChIKey: RUFCUNSVBIYRLT-CPLNNKCJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 430.51, ALogP 1.09, HBA 6, HBD 3, PSA 111.21, QED 0.49
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1.Cl
InChIKey: WWCBDWDDPAPGHX-UZEFPFOTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 470.6, ALogP 4.78, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccc(F)cc1.Cl
InChIKey: RXYVKHYVFMRQSD-PGTWOVJDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 488.59, ALogP 4.92, HBA 3, HBD 1, PSA 43.78, QED 0.67
Compound (SMILES): Br.Clc1ccc(N2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)c(Cl)c1
InChIKey: JXIGJLXYAHDDQZ-PHJLCXHGSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine receptor D4 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 361.32, ALogP 4.92, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): Br.CN1CCc2ccccc2Cc2ccc(O)cc2CC1
InChIKey: UCIOVGXNJAERJD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of binding to human D4 receptor expressed in HEK 293 cells by radioligand binding assay
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 267.37, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Br.COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCC3CCCCC3)CC2)c(OC)c1
InChIKey: JTLJPLTVDHZSRP-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki = 5525 nM (pChEMBL 5.260000228881836)
Descriptors: MW 619.85, ALogP 4.57, HBA 7, HBD 1, PSA 105.25, QED 0.39
Compound (SMILES): Cl.NCC(O)C1CCCCCCC1
InChIKey: TYIRELDXFZWDBV-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 141253.8 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 171.28, ALogP 1.67, HBA 2, HBD 2, PSA 46.25, QED 0.66
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1.Cl.Cl
InChIKey: UKQWLBSRVMKCDZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Effect on synaptosomal uptake inhibition of 5-hydroxytryptamine (5-HT)
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 328.41, ALogP 3.79, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCC3CCCCC3)CC2)c(OC)c1.Cl
InChIKey: JDYRDOWDSPAMCB-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 619.85, ALogP 4.57, HBA 7, HBD 1, PSA 105.25, QED 0.39
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(OC)c3)n2C)n(CCCOP(=O)(O)O)c1=O
InChIKey: DUCGTTGSVYZHJS-MDZDMXLPSA-N
Target: G-protein coupled receptor 143 (SINGLE PROTEIN), Homo sapiens
UniProt: P51810
Assay: Agonist activity at GPR143 (unknown origin) by beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.41, ALogP 1.21, HBA 9, HBD 2, PSA 137.81, QED 0.27
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@H]1Cc1ccc(F)cc1)Cc1cc(F)c(F)cc1F
InChIKey: AQVOYEKSNXXHIW-AEFICSSHSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.43, ALogP 3.94, HBA 5, HBD 1, PSA 77.04, QED 0.4
Compound (SMILES): CCOC(=O)CCc1ccc(OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c(C#N)c1.Cl
InChIKey: IFWPZKFWNGLFCD-UFTMZEDQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Inhibition of beta2 adrenergic receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 474.6, ALogP 4.56, HBA 6, HBD 2, PSA 91.58, QED 0.37