lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc(C2CC3CCC2N3)cn1
InChIKey: MKOQIVDOPMBHHG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta2 expressed in Xenopus oocytes using [3H]epibatidine as radioligand
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 217.32, ALogP 1.76, HBA 3, HBD 1, PSA 28.16, QED 0.82
Compound (SMILES): Nc1ccc(C2CC3CCC2N3)cn1
InChIKey: HCTDOSGJQLYVRP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta2 expressed in Xenopus oocytes using [3H]epibatidine as radioligand
Measurement: Ki = 0.077 nM (pChEMBL 10.109999656677246)
Descriptors: MW 189.26, ALogP 1.27, HBA 3, HBD 2, PSA 50.94, QED 0.7
Compound (SMILES): CCOC(=O)CN1CCN(CCCc2c(/C=C3\C(=O)Nc4ccc(S(=O)(=O)NC)cc43)[nH]c3c2CCCC3)CC1
InChIKey: WJAKMUHDSIHSPY-MOHJPFBDSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibitory activity against Fyn tyrosine kinase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 569.73, ALogP 2.41, HBA 7, HBD 3, PSA 123.84, QED 0.3
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(CC(=O)O)CC1)CCCC3)C(=O)N2
InChIKey: USKFMBYPIMKTAD-QJOMJCCJSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibitory activity against Fyn tyrosine kinase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 540.69, ALogP 2.81, HBA 6, HBD 3, PSA 122.81, QED 0.42
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)C(F)(F)F
InChIKey: YGPYJEFIYYPEEE-OTKIHZFJSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of neutrophil elastase in human whole blood using MeO-Succ-Ala-Ala-Pro-Val-pNA as substrate after 30 mins by colorimetric analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 687.14, ALogP 3.48, HBA 7, HBD 3, PSA 158.82, QED 0.33
Compound (SMILES): Oc1ccc(OCCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: CSOKNRXDEKJUFZ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: In vitro inhibitory concentration against NMDA responses at cloned NR1A/2A receptors expressed in Xenopus oocytes 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.42, ALogP 3.73, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(O)c(O)cc12
InChIKey: GSAOUZGPXSGVRS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): O=c1c(O)c(-c2ccccc2)oc2ccccc12
InChIKey: HVQAJTFOCKOKIN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): COc1ccc(-c2cc(-c3nc(C)no3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: FIRUPXQGBDGWLX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in L(tk-) cells
Measurement: Ki > 667 nM (pChEMBL 6.176000118255615)
Descriptors: MW 374.4, ALogP 3.48, HBA 7, HBD 0, PSA 83.04, QED 0.54
Compound (SMILES): CC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: NXGZZULJXIPNGC-BZSNNMDCSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase was determined
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 485.5, ALogP 3.06, HBA 5, HBD 2, PSA 104.81, QED 0.59
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2cc(O)cc(O)c12
InChIKey: NHPGJRDBKLHEAL-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.69, ALogP 3.52, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIKey: GLJNHEQKGADNBQ-VXKWHMMOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 receptor of Jurkat cells in BURJ assay
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 660.36, ALogP 4.91, HBA 6, HBD 3, PSA 145.77, QED 0.3
Compound (SMILES): COc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C)cc1
InChIKey: PNILZVBINXNWHW-FHWLQOOXSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Binding affinity for porcine Pancreatic elastase
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 499.53, ALogP 2.71, HBA 5, HBD 2, PSA 104.81, QED 0.54
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)c1ccccc1
InChIKey: QBKFKKGORMOFFU-MDWZMJQESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER14 (human EGFR overexpressing) cell proliferation.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 265.27, ALogP 2.89, HBA 4, HBD 2, PSA 81.32, QED 0.39
Compound (SMILES): CCCCCCOc1nccnc1OC1CN2CCC1C2
InChIKey: VGZCKWSRGATAFA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Effective dose against affinity towards human muscarinic M2 receptor
Measurement: ED50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 291.4, ALogP 2.52, HBA 5, HBD 0, PSA 47.48, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)/C(C#N)=C/c2ccc(O)c(O)c2)cc1
InChIKey: ZALNJTCOAIAQFA-RIYZIHGNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER14 (human EGFR overexpressing) cell proliferation.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 279.3, ALogP 3.2, HBA 4, HBD 2, PSA 81.32, QED 0.39
Compound (SMILES): CCN(CC)C(=O)N1CCN(C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: PGNKBEARDDELNB-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 199.3, ALogP 0.7, HBA 2, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCC(O)CC1)CCCC3)C(=O)N2
InChIKey: VJMLVRWRSSMUGF-QJOMJCCJSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibitory activity against Fyn tyrosine kinase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 497.66, ALogP 3.57, HBA 5, HBD 3, PSA 102.5, QED 0.51
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NC1CCCCC1
InChIKey: XMFXBOGXTNAKKW-XYOKQWHBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER14 (human EGFR overexpressing) cell proliferation.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 286.33, ALogP 2.45, HBA 4, HBD 3, PSA 93.35, QED 0.45
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCC(O)CC1)CCCC3)C(=O)N2
InChIKey: SKMKVAWCYDFONZ-JWGURIENSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibitory activity against Fyn tyrosine kinase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 498.65, ALogP 2.68, HBA 5, HBD 4, PSA 114.53, QED 0.44
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(C)CC1)CCCC3)C(=O)N2
InChIKey: DHSWXTYFLRUXKS-XLNRJJMWSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibitory activity against Fyn tyrosine kinase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 497.67, ALogP 2.47, HBA 5, HBD 3, PSA 97.54, QED 0.51
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccccc2)c([N+](=O)[O-])c1
InChIKey: NUFNKYNBZYIQDG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 378.44, ALogP 3.42, HBA 7, HBD 2, PSA 124.2, QED 0.5
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(CCO)CC1)CCCC3)C(=O)N2
InChIKey: PUWQBZYOEYJCIO-CLCOLTQESA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibitory activity against Fyn tyrosine kinase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 526.7, ALogP 2.72, HBA 6, HBD 3, PSA 105.74, QED 0.43
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC(N)=O)CCCC3)C(=O)N2
InChIKey: YAAKXNXVUNFSPT-ATVHPVEESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 427.53, ALogP 2.6, HBA 4, HBD 3, PSA 122.12, QED 0.61
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(CCO)CC1)CCCC3)C(=O)N2
InChIKey: WWSWQMMEPXHAON-NKFKGCMQSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibitory activity against Fyn tyrosine kinase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 527.69, ALogP 1.84, HBA 6, HBD 4, PSA 117.77, QED 0.37
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCOCC1)CCCC3)C(=O)N2
InChIKey: UQIPWVWRJALLFY-PGMHBOJBSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibitory activity against Fyn tyrosine kinase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 484.62, ALogP 2.56, HBA 5, HBD 3, PSA 103.53, QED 0.52
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: JUUBFXIMFOJFOF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 293.71, ALogP 2.43, HBA 6, HBD 2, PSA 120.96, QED 0.66
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(N=[N+]=[N-])c1
InChIKey: CTABHCUZJBWUKN-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 289.73, ALogP 3.47, HBA 5, HBD 2, PSA 126.58, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(C)CC1)CCCC3)C(=O)N2
InChIKey: CFIIVSLTMJHIQA-NKFKGCMQSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibitory activity against Fyn tyrosine kinase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 496.68, ALogP 3.36, HBA 5, HBD 2, PSA 85.51, QED 0.57
Compound (SMILES): Cc1cc(C)cc(Cc2cnc(N)nc2N)c1
InChIKey: RJRSBERDOBVYQI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 228.3, ALogP 1.85, HBA 4, HBD 2, PSA 77.82, QED 0.82
Compound (SMILES): Cc1cccc(C)c1NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: FDFVLFGLUAPMGB-RIYZIHGNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER14 (human EGFR overexpressing) cell proliferation.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 308.34, ALogP 3.26, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1n1ccnc1
InChIKey: MRFBVQCSZMKBFY-UBFIAYEVSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Displacement of [11,12-3H]ARTA from RARalpha
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.51, ALogP 5.65, HBA 3, HBD 1, PSA 55.12, QED 0.52
Compound (SMILES): Oc1cccc2cnccc12
InChIKey: CSNXUYRHPXGSJD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 145.16, ALogP 1.94, HBA 2, HBD 1, PSA 33.12, QED 0.61
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)N1CCc2ccccc21
InChIKey: MYKCTDWWIWGLHW-NTEUORMPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of polyGAT phosphorylation
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 306.32, ALogP 2.59, HBA 4, HBD 2, PSA 84.56, QED 0.51
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCc1ccccc1
InChIKey: TUCIOBMMDDOEMM-RIYZIHGNSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 294.31, ALogP 2.32, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): CCCCCCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
InChIKey: KORHZHYZBJNYPV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 388.51, ALogP 3.99, HBA 7, HBD 2, PSA 105.51, QED 0.53
Compound (SMILES): CCCn1c(=O)c2nc(C3CC3)[nH]c2n(CCC)c1=O
InChIKey: MQNGKZXCIMDJDW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor in human platelets
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 276.34, ALogP 1.58, HBA 5, HBD 1, PSA 72.68, QED 0.9
Compound (SMILES): O=C(CCCN1CCC(c2ccccc2)CC1)c1ccc(F)cc1
InChIKey: GOPOBAVSYNADGN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Ki = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 325.43, ALogP 4.67, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)c1ccc(O)c(O)c1
InChIKey: CANOJKGQDCJDOX-VZUCSPMQSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibition of ERBB2 receptor kinase autophosphorylation.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 297.27, ALogP 2.3, HBA 6, HBD 4, PSA 121.78, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: QQEKQSBIEKQXQS-PSCZMIBCSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of [35S]-labeled SH2-GST Abl binding to the phospho-PDGF receptor intracellular domain
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 803.71, ALogP -1.13, HBA 11, HBD 11, PSA 361.46, QED 0.05
Compound (SMILES): CCCn1c(=O)c2nc(C34CC5CC(CC(C5)C3)C4)[nH]c2n(CCC)c1=O
InChIKey: WCTROWWKIKVJMP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes using N6-[3H]cyclohexyladenosine as radioligand
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 370.5, ALogP 3.17, HBA 5, HBD 1, PSA 72.68, QED 0.88
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1ccccc1Cl
InChIKey: NJPHTBIXEKQNKZ-YRNVUSSQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER14 (human EGFR overexpressing) cell proliferation.
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 314.73, ALogP 3.3, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1CC
InChIKey: FWGBYLOVKFIONM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) enzyme from chicken liver
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 284.41, ALogP 2.92, HBA 4, HBD 2, PSA 77.82, QED 0.88
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCCc1ccccc1
InChIKey: GWCNJMUSWLTSCW-SFQUDFHCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER14 (human EGFR overexpressing) cell proliferation.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 336.39, ALogP 3.14, HBA 4, HBD 3, PSA 93.35, QED 0.31
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCc1ccccc1
InChIKey: ZZQHNBGRWRQWFI-XNTDXEJSSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibition of ERBB2 receptor kinase autophosphorylation.
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 308.34, ALogP 2.36, HBA 4, HBD 3, PSA 93.35, QED 0.45
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@H]3[C@H](/C=C\[C@H]3CCC[C@H](C)N3C)[C@@H]12
InChIKey: FMPNFDSPHNUFOS-LYTIHPTOSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity against human muscarine receptor (hM4) cloned in CHO cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 345.53, ALogP 4.42, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): COc1ccc(Cc2cnc(N)nc2N)cc1OCc1ccccc1
InChIKey: XARRNBRDTOCYPU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)
Measurement: Ki = 1129.6 nM (pChEMBL 5.949999809265137)
Descriptors: MW 336.4, ALogP 2.82, HBA 6, HBD 2, PSA 96.28, QED 0.72
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3[C@@H](/C=C/[C@H]3CCC[C@H](C)N3C)[C@H]12
InChIKey: FMPNFDSPHNUFOS-HAHRSARXSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity against human muscarine receptor (hM4) cloned in CHO cells
Measurement: Ki = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 345.53, ALogP 4.42, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@H]3[C@H](/C=C/[C@H]3CCC[C@H](C)N3C)[C@@H]12
InChIKey: FMPNFDSPHNUFOS-YOASDKSVSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity against human muscarine receptor (hM4) cloned in CHO cells
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 345.53, ALogP 4.42, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3[C@@H](/C=C\[C@H]3CCC[C@H](C)N3C)[C@H]12
InChIKey: FMPNFDSPHNUFOS-YOUYAXGRSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity against human muscarine receptor (hM4) cloned in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 345.53, ALogP 4.42, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): COc1ccc(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O
InChIKey: POCZBHBFCIWCCV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A expressed in Escherichia coli using [gamma-33P]ATP after 30 mins
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 499.48, ALogP 5.16, HBA 9, HBD 3, PSA 123, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)c1csc([C@H](CC(C)C)NC(=O)OCc2ccccc2)n1
InChIKey: FNMSKYFYFLZDOO-DQEYMECFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Compound was tested for its inhibitory activity against human osteoclast cathepsin K
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 609.75, ALogP 5.26, HBA 8, HBD 4, PSA 147.75, QED 0.19
Compound (SMILES): Nc1ncc(Cc2ccc(OCc3ccccc3)cc2)c(N)n1
InChIKey: NTVMHTFWSNGDLC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)
Measurement: Ki = 4636.7 nM (pChEMBL 5.329999923706055)
Descriptors: MW 306.37, ALogP 2.81, HBA 5, HBD 2, PSA 87.05, QED 0.76
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3[C@@H](C#C[C@H]3CCC[C@H](C)N3C)[C@H]12
InChIKey: RQPHVQRRFIQPNU-PBEPXJRFSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity against human muscarine receptor (hM4) cloned in CHO cells
Measurement: Ki = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 343.51, ALogP 3.87, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC
InChIKey: ZQBULZYTDGUSSK-KRWDZBQOSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Binding affinity to GST-tagged PKCtheta expressed in Escherichia coli BL21(DE3) by fluorescence quenching
Measurement: EC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 344.49, ALogP 4.15, HBA 5, HBD 1, PSA 72.83, QED 0.34
Compound (SMILES): Nc1ncc(Cc2ccc(-c3ccccc3)cc2)c(N)n1
InChIKey: UVFCOEHLSTZCHI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 276.34, ALogP 2.9, HBA 4, HBD 2, PSA 77.82, QED 0.77
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](/C=C\[C@H]3CCC[C@H](C)N3C)[C@@H]12
InChIKey: FMPNFDSPHNUFOS-IKYUPOPPSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity against human muscarine receptor (hM4) cloned in CHO cells
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 345.53, ALogP 4.42, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): Cc1nc2ccc(NC(=O)Nc3ccnc4cccnc34)cc2o1
InChIKey: AKMNUCBQGHFICM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 319.32, ALogP 3.72, HBA 5, HBD 2, PSA 92.94, QED 0.59
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@H]3[C@H](C#C[C@H]3CCC[C@H](C)N3C)[C@@H]12
InChIKey: RQPHVQRRFIQPNU-VOVZHTNUSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity against human muscarine receptor (hM4) cloned in CHO cells
Measurement: Ki = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 343.51, ALogP 3.87, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(C(=O)O)cc1NC(=N)N
InChIKey: UDQJOWCVSMIZJP-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory effect on B/Lee Influenza B neuraminidase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 236.23, ALogP 0.65, HBA 3, HBD 5, PSA 128.3, QED 0.39
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](C#C[C@H]3CCC[C@H](C)N3C)[C@@H]12
InChIKey: RQPHVQRRFIQPNU-DEPSAMCGSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity against human muscarine receptor (hM4) cloned in CHO cells
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 343.51, ALogP 3.87, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): N#CC(C#N)=C(N)/C(C#N)=C/c1ccc2[nH]ccc2c1
InChIKey: CMMDWEJTQUTCKG-WUXMJOGZSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 259.27, ALogP 2.33, HBA 4, HBD 2, PSA 113.18, QED 0.64
Compound (SMILES): N#CC(C#N)=Cc1cccnc1
InChIKey: JMPHHFYSCUHMAL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 155.16, ALogP 1.51, HBA 3, HBD 0, PSA 60.47, QED 0.58
Compound (SMILES): Oc1cccc2c1CC[C@@H]1NCCC[C@@H]21
InChIKey: RWDHALOKAOEZPC-JQWIXIFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 203.28, ALogP 2.17, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): Oc1ccc2c(c1)C1CCCNC1CC2
InChIKey: IETCXPRUYLQUEH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: IC50 = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 203.28, ALogP 2.17, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C)C(C)C
InChIKey: PFGWGEPQIUAZME-NXSMLHPHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of radiolabeled saralasin from human AT1 receptor
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 912.06, ALogP -2.3, HBA 12, HBD 13, PSA 355.05, QED 0.03
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)c1ccc(F)cc1
InChIKey: ALUHXQXQTNRXQL-KPKJPENVSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibition of ERBB2 receptor kinase autophosphorylation.
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 283.26, ALogP 3.03, HBA 4, HBD 2, PSA 81.32, QED 0.39
Compound (SMILES): CC(NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1)c1ccccc1
InChIKey: UMGQVUWXNOJOSJ-OQLLNIDSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER14 (human EGFR overexpressing) cell proliferation.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 308.34, ALogP 2.88, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: HFQHGGZJZTXYKH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of the platelet-derived growth factor receptor.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.29, ALogP 3.19, HBA 6, HBD 1, PSA 93.84, QED 0.59
Compound (SMILES): CN(CCOc1cc(Cl)ccc1Cl)CCN1C(=O)CC2(CCCC2)CC1=O
InChIKey: TZYSFWCODVUWBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 413.35, ALogP 4.01, HBA 4, HBD 0, PSA 49.85, QED 0.63
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccccc2F)CC1
InChIKey: CYDFRMLIERPUGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 32.57 nM (pChEMBL 7.489999771118164)
Descriptors: MW 373.47, ALogP 2.66, HBA 4, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCCN(c2ccccc2Cl)CC1
InChIKey: YSSOQZSAWAKBHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 403.95, ALogP 3.56, HBA 4, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): COc1ccccc1OCCN(C)CCN1C(=O)CC2(CCCC2)CC1=O
InChIKey: VNNMLVMVVPXAQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 259.34 nM (pChEMBL 6.590000152587891)
Descriptors: MW 374.48, ALogP 2.72, HBA 5, HBD 0, PSA 59.08, QED 0.66
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: BSFVNTMWZAAILN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of the platelet-derived growth factor receptor.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 397.44, ALogP 4.54, HBA 6, HBD 2, PSA 89.03, QED 0.5
Compound (SMILES): NCCCNC(=O)c1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: VGAJUPSWPIGTMF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of the platelet-derived growth factor receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.41, ALogP 2.36, HBA 6, HBD 3, PSA 105.82, QED 0.57
Compound (SMILES): O=C(O)c1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: VXHBPYDHFUNZCG-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of protein kinase C delta.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.3, ALogP 2.98, HBA 5, HBD 2, PSA 88, QED 0.77
Compound (SMILES): COC(=O)c1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: VKYYLDREEKEXRF-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 306.33, ALogP 3.07, HBA 6, HBD 1, PSA 77, QED 0.75
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc(F)ccc2F)CC1
InChIKey: NWSVOKGXCYCZTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 391.46, ALogP 2.8, HBA 4, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccccc2C2CC2)CC1
InChIKey: IXXRJDPEMQTXTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 395.55, ALogP 3.4, HBA 4, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): FC(F)C(F)(F)Oc1cccc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c1
InChIKey: HCZZACRTGWSLPL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of the platelet-derived growth factor receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.35, ALogP 5.61, HBA 4, HBD 2, PSA 62.83, QED 0.41
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1cccs1
InChIKey: MWZFSVMDXHMRHG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of the platelet-derived growth factor receptor.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.44, ALogP 4.6, HBA 6, HBD 2, PSA 79.8, QED 0.53
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OC1CC2CCC1CN2C
InChIKey: ODPKAIDRLKQEGE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat was evaluated
Measurement: IC50 >> 1000 nM (pChEMBL 6)
Descriptors: MW 324.81, ALogP 2.57, HBA 5, HBD 1, PSA 64.79, QED 0.68
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: LAZUXKZZDKCHKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 424.37, ALogP 3.82, HBA 4, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: IVMAVCHNIRPHMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 26.15 nM (pChEMBL 7.579999923706055)
Descriptors: MW 452.43, ALogP 4.61, HBA 4, HBD 0, PSA 43.86, QED 0.47
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccccc2Br)CC1
InChIKey: ZWLNTIYBKQAWAA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 434.38, ALogP 3.28, HBA 4, HBD 0, PSA 43.86, QED 0.68
Compound (SMILES): CN(CCN1C(=O)CC2(CCCC2)CC1=O)CCN(C)c1cc(Cl)ccc1Cl
InChIKey: IOLUHLGDTSFFNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 432.7 nM (pChEMBL 6.360000133514404)
Descriptors: MW 426.39, ALogP 4.07, HBA 4, HBD 0, PSA 43.86, QED 0.62
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: RURCUXSXKOFVNM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 134.84 nM (pChEMBL 6.869999885559082)
Descriptors: MW 403.95, ALogP 3.48, HBA 4, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIKey: XUSSJIRIJFBRBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 434.92, ALogP 3.08, HBA 6, HBD 0, PSA 87, QED 0.4
Compound (SMILES): CN1CCN(c2ccc(-c3nc4ccc(Br)cc4s3)cc2)CC1
InChIKey: CLTHVXHFUZWNAX-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant for amyloid beta compared to [125I]TZDM
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 388.33, ALogP 4.48, HBA 4, HBD 0, PSA 19.37, QED 0.65
Compound (SMILES): CN(C)c1ccc(-c2nc3ccc(I)cc3s2)cc1
InChIKey: FGQRNGPGBIJMET-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant for amyloid beta compared to [125I]TZDM
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 380.25, ALogP 4.63, HBA 3, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): CN(C)c1ccc(-c2nc3ccc(Br)cc3s2)cc1
InChIKey: XTXFRDAVOASSRM-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant for aggregates of amyloid beta compared to [125I]IMSB
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 333.25, ALogP 4.79, HBA 3, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: SYPZJTHVWQUCJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 400.91 nM (pChEMBL 6.400000095367432)
Descriptors: MW 438.4, ALogP 4.21, HBA 4, HBD 0, PSA 43.86, QED 0.65
Compound (SMILES): CN1CCN(c2ccc(-c3nc4ccc(I)cc4s3)cc2)CC1
InChIKey: LGPNBDUEKJEVNY-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant for amyloid beta compared to [125I]TZDM
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 435.33, ALogP 4.32, HBA 4, HBD 0, PSA 19.37, QED 0.56
Compound (SMILES): O=C(O)c1cc(/N=N/c2ccc(-c3ccc(/N=N/c4ccc(O)c(C(=O)O)c4)cc3)cc2)ccc1O
InChIKey: XFFSCOOTVXBLCK-QAVVBOBSSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant of compound on ligand binding to aggregates of Amyloid beta was measured by comparing with [125I]TZDM
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 482.45, ALogP 6.99, HBA 8, HBD 4, PSA 164.5, QED 0.21
Compound (SMILES): Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C
InChIKey: FXEKRIDRIFBJOR-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 42) (unknown origin) aggregates
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 283.42, ALogP 3.77, HBA 2, HBD 0, PSA 7.12, QED 0.65
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)Nc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: OVRRAJPGDYSIJW-DQNHKJGCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 374.53, ALogP 4.87, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCc1ccccc1
InChIKey: GSQOBTOAOGXIFL-LFIBNONCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER14 (human EGFR overexpressing) cell proliferation.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 322.36, ALogP 2.75, HBA 4, HBD 3, PSA 93.35, QED 0.33
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
InChIKey: NCDNCNXCDXHOMX-XGKFQTDJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Dissociation constant obtained by inhibition of Wild-type protease
Measurement: Ki = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 720.96, ALogP 5.91, HBA 9, HBD 4, PSA 145.78, QED 0.11
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)ccc1O
InChIKey: RMLFIHMTVRNTMS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 246.27, ALogP 0.95, HBA 6, HBD 3, PSA 107.28, QED 0.74
Compound (SMILES): Oc1ccc(-c2ccc3cc(O)ccc3n2)cc1
InChIKey: SEKOFPJLRLFURL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor alpha
Measurement: IC50 = 1775 nM (pChEMBL 5.75)
Descriptors: MW 237.26, ALogP 3.31, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1ccccc1
InChIKey: HKHOVJYOELRGMV-XYOKQWHBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER14 (human EGFR overexpressing) cell proliferation.
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 280.28, ALogP 2.64, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)c1ccccc1Cl
InChIKey: JVRJGQNWQLITMA-YRNVUSSQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 299.71, ALogP 3.54, HBA 4, HBD 2, PSA 81.32, QED 0.39
Compound (SMILES): CC(CN1CCN(c2cc(Cl)ccc2Cl)CC1)N1C(=O)CC2(CCCC2)CC1=O
InChIKey: RPADCEVSPXUEKK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 13.11 nM (pChEMBL 7.880000114440918)
Descriptors: MW 438.4, ALogP 4.21, HBA 4, HBD 0, PSA 43.86, QED 0.66
Compound (SMILES): Cc1cc(C)c(C(=O)/C(C#N)=C/c2ccc(O)c(O)c2)c(C)c1
InChIKey: CVJUVNFCJFFASS-OVCLIPMQSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibition of ERBB2 receptor kinase autophosphorylation.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 307.35, ALogP 3.81, HBA 4, HBD 2, PSA 81.32, QED 0.39
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1ccccn1
InChIKey: CRZRMVSMWOPQQN-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 368.4, ALogP 3.93, HBA 6, HBD 2, PSA 92.69, QED 0.55
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: WOTQTCOGYGHNIU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 4.97 nM (pChEMBL 8.300000190734863)
Descriptors: MW 413.56, ALogP 3.31, HBA 5, HBD 0, PSA 53.09, QED 0.67
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: WSDDCSPJUMHQSE-KPKJPENVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER14 (human EGFR overexpressing) cell proliferation.
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 310.27, ALogP 2.8, HBA 6, HBD 2, PSA 124.46, QED 0.22
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OC1CC2CCC1N(C)C2
InChIKey: FHXPPFXANSSYNK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards D2 receptor in rat was evaluated
Measurement: IC50 >> 1000 nM (pChEMBL 6)
Descriptors: MW 324.81, ALogP 2.57, HBA 5, HBD 1, PSA 64.79, QED 0.68
Compound (SMILES): c1ccc(Nc2nccc(-c3cccnc3)n2)cc1
InChIKey: IJAJKPWVXDRQIB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of the platelet-derived growth factor receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.29, ALogP 3.28, HBA 4, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): Clc1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: MUKRZDJVCRWCLZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of the platelet-derived growth factor receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.73, ALogP 3.94, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H]2c3ccccc3CC[C@@H]21
InChIKey: DMJWENQHWZZWDF-HKUYNNGSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]SCH-23390 binding to rat striatal homogenate dopamine receptor D1
Measurement: Ki = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 313.83, ALogP 3.98, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
InChIKey: XGALLCVXEZPNRQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Average Binding Constant for STK17A; NA=Not Active at 10 uM
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 446.91, ALogP 4.28, HBA 7, HBD 1, PSA 68.74, QED 0.52
Compound (SMILES): FC(F)C(F)(F)Oc1cccc(Nc2nccc(-c3ccc(Cl)cc3)n2)c1
InChIKey: YWEZKJXXUFLVIU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of the platelet-derived growth factor receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.76, ALogP 5.78, HBA 4, HBD 1, PSA 47.04, QED 0.54
Compound (SMILES): N#Cc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: FIKCUNQQOIUGKX-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 46.18 nM (pChEMBL 7.340000152587891)
Descriptors: MW 380.49, ALogP 2.39, HBA 5, HBD 0, PSA 67.65, QED 0.75
Compound (SMILES): O=C1CC2(CCC2)CC(=O)N1CCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: VRQYVXIQZGEPQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 410.35, ALogP 3.43, HBA 4, HBD 0, PSA 43.86, QED 0.71
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccccc3CC[C@@H]21
InChIKey: DMJWENQHWZZWDF-PKOBYXMFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 313.83, ALogP 3.98, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Nc1ccc2cc3ccc(N)cc3nc2c1
InChIKey: WDVSHHCDHLJJJR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using RLRGG-AMC as substrate
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 209.25, ALogP 2.55, HBA 3, HBD 2, PSA 64.93, QED 0.44
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1ccncc1
InChIKey: MZJIJJIHVGGOAC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of the platelet-derived growth factor receptor.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.4, ALogP 3.93, HBA 6, HBD 2, PSA 92.69, QED 0.55