lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4ccnc(Cl)c4s3)C2=O)c1
InChIKey: QWKBVYMYRJYVKE-ZDUSSCGKSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity against tissue plasminogen activator (t-Pa)
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 479.97, ALogP 2.02, HBA 7, HBD 4, PSA 149.47, QED 0.24
Compound (SMILES): Cc1ccc(-c2nc3cc(C(=N)N)ccc3[nH]2)c(O)c1
InChIKey: MJALKSPFTYWAAL-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of Human Serine Protease Trypsin.
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 266.3, ALogP 2.53, HBA 3, HBD 4, PSA 98.78, QED 0.42
Compound (SMILES): COc1cccc(-c2nc3cc(C(=N)N)ccc3[nH]2)c1O
InChIKey: MXYHBEGHRXMSNT-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of Human Serine Protease Trypsin.
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 282.3, ALogP 2.23, HBA 4, HBD 4, PSA 108.01, QED 0.44
Compound (SMILES): Cc1cccc(-c2nc3cc(C(=N)N)ccc3[nH]2)c1O
InChIKey: QFGHSAAJZBLSSS-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of Human Serine Protease Trypsin.
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 266.3, ALogP 2.53, HBA 3, HBD 4, PSA 98.78, QED 0.42
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2=O)c1
InChIKey: NTFWSCPFRKNWEI-FQEVSTJZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was evaluated for the inhibition of plasmin
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 422.51, ALogP 2.2, HBA 4, HBD 3, PSA 116.35, QED 0.42
Compound (SMILES): N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4ccncc4s3)C2=O)c1
InChIKey: WCGRPZYMHYKYHQ-AWEZNQCLSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity against tissue plasminogen activator (t-Pa)
Measurement: Ki > 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 445.53, ALogP 1.37, HBA 7, HBD 4, PSA 149.47, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
InChIKey: HMHVCUVYZFYAJI-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Stylophora pistillata
UniProt: C0IX24
Assay: Inhibition of Stylophora pistillata carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 290.37, ALogP 0.26, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: QCMADQHNGQWKGW-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The binding affinity was measured towards human purified trypsin
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 536.57, ALogP 1.75, HBA 9, HBD 4, PSA 199.91, QED 0.19
Compound (SMILES): CCC1(c2ccccc2)CCC(=O)NC1=O
InChIKey: JMBQKKAJIKAWKF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 217.27, ALogP 1.77, HBA 2, HBD 1, PSA 46.17, QED 0.77
Compound (SMILES): O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: PLHJDBGFXBMTGZ-WEVVVXLNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 225.16, ALogP 0.97, HBA 6, HBD 0, PSA 98.18, QED 0.43
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: ZCIXBBSRVLSRJQ-QPJJXVBHSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken c-Src T338G mutant
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 426.32, ALogP 4.19, HBA 5, HBD 2, PSA 70.15, QED 0.58
Compound (SMILES): COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: NYPYYCAJJQRRHV-BTDLAOMPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin at pH 6.0
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 801.98, ALogP 1.81, HBA 11, HBD 8, PSA 250.17, QED 0.08
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: FMGSKLZLMKYGDP-USOAJAOKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)s1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: QPAMXNZWXFZISY-SDNWHVSQSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation of Retinoic acid receptor RAR gamma
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 368.54, ALogP 6.66, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: SCUDNMPTYPZVCN-RSZDUZASSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 using [3H]diprenorphine as radioligand in guinea pig cerebellar membrane in absence of 120 mM NaCl + 50 uM Gpp(NH)p
Measurement: IC50 = 7.32 nM (pChEMBL 8.130000114440918)
Descriptors: MW 1452.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)N(CC1CC1)CC1CC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: XMFJUPAXGQSFIW-FOMVZIENSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 using [3H]diprenorphine as radioligand in guinea pig cerebellar membrane in absence of 120 mM NaCl + 50 uM Gpp(NH)p
Measurement: IC50 = 3.31 nM (pChEMBL 8.479999542236328)
Descriptors: MW 1470.83
Compound (SMILES): NC1=NC(c2ccccc2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: XWGKYMBFBXACSF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase wild type (TM4/8.2)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 299.76, ALogP 2.49, HBA 5, HBD 2, PSA 80, QED 0.89
Compound (SMILES): CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: BTYYWOYVBXILOJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 381.23, ALogP 4.1, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: DSYBQTPGBPZMKO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells; range 0.17-0.24
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 404.39, ALogP 2.92, HBA 9, HBD 2, PSA 124.4, QED 0.47
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: XMCVJFCDPDUAPT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 446.47, ALogP 4.19, HBA 9, HBD 2, PSA 124.4, QED 0.38
Compound (SMILES): COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1Cc1ccccc1
InChIKey: MDMWHKZANMNXTF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.41, ALogP 4.24, HBA 3, HBD 1, PSA 59.16, QED 0.55
Compound (SMILES): C=CCN(CC=C)[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC
InChIKey: PUPCCTCXOWBBTI-JHLTVMAUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 using [3H]diprenorphine as radioligand in guinea pig cerebellar membrane in absence of 120 mM NaCl + 50 uM Gpp(NH)p
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 1442.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: WZHQALIQGVYQGG-QFIUEGLPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for the agonistic activity against Opioid receptor delta 1 in hamster vas deferens.
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1362.65
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: ALEXXDVDDISNDU-JZYPGELDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.5, ALogP 2.35, HBA 6, HBD 2, PSA 100.9, QED 0.7
Compound (SMILES): Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1
InChIKey: QDWJJTJNXAKQKD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Evaluated for its binding affinity at human muscarinic receptor m4 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 301.47, ALogP 4.33, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): NC1CCN(c2cccc(Cl)n2)CC1
InChIKey: WPVVMKYQOMJPIN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 211.7, ALogP 1.66, HBA 3, HBD 1, PSA 42.15, QED 0.72
Compound (SMILES): CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC
InChIKey: QTGIAADRBBLJGA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.38, ALogP 2.17, HBA 5, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3
InChIKey: BBFQZRXNYIEMAW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.28, ALogP 3.34, HBA 6, HBD 1, PSA 108.13, QED 0.44
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(N)=O
InChIKey: RXAGYENDHOXBOY-OYKVQYDMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Negative logarithm of the molar concentration for agonist activity at Opioid receptor mu 1 was determined in guinea pig ileum
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 367.45, ALogP 1.32, HBA 4, HBD 3, PSA 109.65, QED 0.76
Compound (SMILES): NC(=O)OCC(COC(N)=O)c1ccccc1
InChIKey: WKGXYQFOCVYPAC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 238.24, ALogP 0.96, HBA 4, HBD 2, PSA 104.64, QED 0.8
Compound (SMILES): CCN1C(=O)NC(c2ccccc2)C1=O
InChIKey: SZQIFWWUIBRPBZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 204.23, ALogP 1.3, HBA 2, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): CNc1ccc(-c2nc3ccc(O)cc3s2)cc1
InChIKey: ZQAQXZBSGZUUNL-UHFFFAOYSA-N
Target: Sulfotransferase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P50225
Assay: Inhibition of SULT1A1 (unknown origin) expressed in baculovirus infected Sf9 cells incubated for 15 mins using para-nitrophenol as substrate by TLC analysis
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 256.33, ALogP 3.71, HBA 4, HBD 2, PSA 45.15, QED 0.73
Compound (SMILES): COc1ccc2nc(-c3ccc(N(C)C)cc3)sc2c1
InChIKey: POFIKJKJPDPHTI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 284.38, ALogP 4.04, HBA 4, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
InChIKey: SGRYPYWGNKJSDL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.3, ALogP 2.75, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1
InChIKey: KEECCEWTUVWFCV-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63089
Assay: TP_TRANSPORTER: inhibition of TEA uptake (TEA: 50 uM) in OCT1-expressing MDCK cells
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 277.37, ALogP 1.72, HBA 3, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIKey: MNIPYSSQXLZQLJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.19, ALogP 3.91, HBA 4, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1
InChIKey: VUEGBGWRCATKQZ-CYBMUJFWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding towards Dopamine receptor D3 expressed in CHO-K1 cells using [3H]spiperone 
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 351.39, ALogP 3.5, HBA 4, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): O=C(C[S+]([O-])C(c1ccccc1)c1ccccc1)NO
InChIKey: CGNMLOKEMNBUAI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.36, ALogP 2.03, HBA 3, HBD 2, PSA 72.39, QED 0.5
Compound (SMILES): C=CCN1CCN(c2nc3ccccc3nc2C#N)CC1
InChIKey: IDOXKFDPDOIUMG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.35, ALogP 1.81, HBA 5, HBD 0, PSA 56.05, QED 0.8
Compound (SMILES): CCCC(CCC)C(N)=O
InChIKey: OMOMUFTZPTXCHP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.69, HBA 1, HBD 1, PSA 43.09, QED 0.62
Compound (SMILES): C=CCOc1ccc(CC(=O)O)cc1Cl
InChIKey: ARHWPKZXBHOEEE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 226.66, ALogP 2.53, HBA 2, HBD 1, PSA 46.53, QED 0.79
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: LDJWHJQMWPYZLV-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro evaluation of inhibitory activity against Coagulation factor II in prothrombinase complex
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 452.54, ALogP 2.21, HBA 5, HBD 3, PSA 125.58, QED 0.37
Compound (SMILES): CC(C)NNC(=O)c1ccncc1
InChIKey: NYMGNSNKLVNMIA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric method
Measurement: IC50 = 8960 nM (pChEMBL 5.050000190734863)
Descriptors: MW 179.22, ALogP 0.72, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): CCCN1CCCC2c3cccc(OS(=O)(=O)C(F)(F)F)c3CCC21
InChIKey: NSTMABOREYEUNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 377.43, ALogP 3.82, HBA 4, HBD 0, PSA 46.61, QED 0.59
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ZBIAKUMOEKILTF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 491.63, ALogP 5.75, HBA 3, HBD 1, PSA 35.58, QED 0.41
Compound (SMILES): Cc1ccc2nc(-c3ccc(N)cc3)sc2c1
InChIKey: XRTJYEIMLZALBD-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 240.33, ALogP 3.85, HBA 3, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): CNc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: FHJRKGXJBXPBGA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 240.33, ALogP 4.01, HBA 3, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C
InChIKey: LEBVLXFERQHONN-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.44, ALogP 3.9, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CC(/C=C/C1(c2ccc3c(c2)C(C)(C)CCC3(C)C)CCCC1)=C\C(=O)O
InChIKey: YDJABWPMZKPOCN-JODANDAUSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of [3H]9-cis-RA binding to RXR alpha receptor
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 366.55, ALogP 6.43, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): CC(/C=C/C1(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CC1)=C\C(=O)O
InChIKey: QCUYSUZEBJQJPS-YWRSBGDESA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of [3H]ATRA binding to RAR gamma receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 352.52, ALogP 5.96, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CC(/C=C/C1(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CCCC1)=C\C(=O)O
InChIKey: NSUMJVKYPHTODI-FPIZNTTDSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]ATRA binding to RAR beta receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 380.57, ALogP 6.74, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2
InChIKey: YSXKPIUOCJLQIE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.47, ALogP 3.96, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4ncccc4s3)C2=O)c1
InChIKey: PQJGWYQPOHCEDO-ZDUSSCGKSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity against plasmin
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 445.53, ALogP 1.37, HBA 7, HBD 4, PSA 149.47, QED 0.33
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3)c2cc1OC
InChIKey: MJKCGAHOCZLYDG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate by scintillation counting in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.31, ALogP 3.39, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cc(C(=N)N)ccc4O)C3=O)cc2c1
InChIKey: WYPLWOJSDQFHPG-FQEVSTJZSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibition of bovine pancreatic trypsin
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 468.54, ALogP 1.92, HBA 6, HBD 4, PSA 145.81, QED 0.31
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2=O)c1
InChIKey: NTFWSCPFRKNWEI-FQEVSTJZSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Compound was evaluated for the inhibition of Tissue type plasminogen activator (tissue plasminogen activator)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 422.51, ALogP 2.2, HBA 4, HBD 3, PSA 116.35, QED 0.42
Compound (SMILES): N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4ccncc4s3)C2=O)c1
InChIKey: WCGRPZYMHYKYHQ-AWEZNQCLSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Inhibitory activity against plasmin in rat
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 445.53, ALogP 1.37, HBA 7, HBD 4, PSA 149.47, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
InChIKey: HMHVCUVYZFYAJI-UHFFFAOYSA-N
Target: Carbonate dehydratase (SINGLE PROTEIN), Sulfurihydrogenibium sp. (strain YO3AOP1)
UniProt: B2V8E3
Assay: Inhibition of recombinant Sulfurihydrogenibium yellowstonense YO3AOP1 carbonic anhydrase by stopped flow CO2 hydrase assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 290.37, ALogP 0.26, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: QCMADQHNGQWKGW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to purified human coagulation factor Xa (FXa)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 536.57, ALogP 1.75, HBA 9, HBD 4, PSA 199.91, QED 0.19
Compound (SMILES): CCC1(c2ccccc2)CCC(=O)NC1=O
InChIKey: JMBQKKAJIKAWKF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 217.27, ALogP 1.77, HBA 2, HBD 1, PSA 46.17, QED 0.77
Compound (SMILES): O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: PLHJDBGFXBMTGZ-WEVVVXLNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 225.16, ALogP 0.97, HBA 6, HBD 0, PSA 98.18, QED 0.43
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: ZCIXBBSRVLSRJQ-QPJJXVBHSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken c-Src
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 426.32, ALogP 4.19, HBA 5, HBD 2, PSA 70.15, QED 0.58
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: FMGSKLZLMKYGDP-USOAJAOKSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human recombinant N-terminal His tagged G6PD expressed in Escherichia coli JM109 (DE3) cells assessed as production of NADPH after 30 mins by Amplite fluorimetric assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)s1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: QPAMXNZWXFZISY-SDNWHVSQSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activation of Retinoid X receptor RXR alpha
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 368.54, ALogP 6.66, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: SCUDNMPTYPZVCN-RSZDUZASSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 using [3H]diprenorphine as radioligand in guinea pig cerebellar membrane in presence of 120 mM NaCl + 50 uM Gpp(NH)p
Measurement: IC50 = 93.7 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1452.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)N(CC1CC1)CC1CC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: XMFJUPAXGQSFIW-FOMVZIENSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 using [3H]diprenorphine as radioligand in guinea pig cerebellar membrane in presence of 120 mM NaCl + 50 uM Gpp(NH)p
Measurement: IC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1470.83
Compound (SMILES): NC1=NC(c2ccccc2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: XWGKYMBFBXACSF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase A16V/S108T (T9/94RC17) mutant
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 299.76, ALogP 2.49, HBA 5, HBD 2, PSA 80, QED 0.89
Compound (SMILES): CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: BTYYWOYVBXILOJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by cellular assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 381.23, ALogP 4.1, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: DSYBQTPGBPZMKO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of cAMP accumulation in CHO cells expressing human adenosine A3 receptor; range 1.7-4.2
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 404.39, ALogP 2.92, HBA 9, HBD 2, PSA 124.4, QED 0.47
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: XMCVJFCDPDUAPT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.3236 nM (pChEMBL 9.489999771118164)
Descriptors: MW 446.47, ALogP 4.19, HBA 9, HBD 2, PSA 124.4, QED 0.38
Compound (SMILES): COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1Cc1ccccc1
InChIKey: MDMWHKZANMNXTF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.41, ALogP 4.24, HBA 3, HBD 1, PSA 59.16, QED 0.55
Compound (SMILES): C=CCN(CC=C)[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC
InChIKey: PUPCCTCXOWBBTI-JHLTVMAUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 using [3H]diprenorphine as radioligand in guinea pig cerebellar membrane in presence of 120 mM NaCl + 50 uM Gpp(NH)p
Measurement: IC50 = 64.6 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1442.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: WZHQALIQGVYQGG-QFIUEGLPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Compound was evaluated for the agonistic activity against Opioid receptor kappa 1 in rabbit vas deferens.
Measurement: IC50 = 13.09 nM (pChEMBL 7.880000114440918)
Descriptors: MW 1362.65
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: ALEXXDVDDISNDU-JZYPGELDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.5, ALogP 2.35, HBA 6, HBD 2, PSA 100.9, QED 0.7
Compound (SMILES): Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1
InChIKey: QDWJJTJNXAKQKD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Evaluated for its binding affinity at human muscarinic receptor m5 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 301.47, ALogP 4.33, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): NC1CCN(c2cccc(Cl)n2)CC1
InChIKey: WPVVMKYQOMJPIN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 211.7, ALogP 1.66, HBA 3, HBD 1, PSA 42.15, QED 0.72
Compound (SMILES): CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC
InChIKey: QTGIAADRBBLJGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.38, ALogP 2.17, HBA 5, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3
InChIKey: BBFQZRXNYIEMAW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 341.28, ALogP 3.34, HBA 6, HBD 1, PSA 108.13, QED 0.44
Compound (SMILES): NC(=O)OCC(COC(N)=O)c1ccccc1
InChIKey: WKGXYQFOCVYPAC-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 238.24, ALogP 0.96, HBA 4, HBD 2, PSA 104.64, QED 0.8
Compound (SMILES): CCN1C(=O)NC(c2ccccc2)C1=O
InChIKey: SZQIFWWUIBRPBZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 204.23, ALogP 1.3, HBA 2, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): CNc1ccc(-c2nc3ccc(O)cc3s2)cc1
InChIKey: ZQAQXZBSGZUUNL-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I](E,E)-1-iodo-2,5-bis-(3-hydroxycarbonyl-4-methoxy)styrylbenzene from beta amyloid peptide in brain tissue at 50 uL
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 256.33, ALogP 3.71, HBA 4, HBD 2, PSA 45.15, QED 0.73
Compound (SMILES): COc1ccc2nc(-c3ccc(N(C)C)cc3)sc2c1
InChIKey: POFIKJKJPDPHTI-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Galactosidase. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 284.38, ALogP 4.04, HBA 4, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
InChIKey: SGRYPYWGNKJSDL-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.3, ALogP 2.75, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIKey: MNIPYSSQXLZQLJ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.19, ALogP 3.91, HBA 4, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1
InChIKey: VUEGBGWRCATKQZ-CYBMUJFWSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding towards dopamine receptor D4 expressed in CHO-K1 cells using [3H]spiperone 
Measurement: Ki > 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 351.39, ALogP 3.5, HBA 4, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): O=C(C[S+]([O-])C(c1ccccc1)c1ccccc1)NO
InChIKey: CGNMLOKEMNBUAI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.36, ALogP 2.03, HBA 3, HBD 2, PSA 72.39, QED 0.5
Compound (SMILES): C=CCN1CCN(c2nc3ccccc3nc2C#N)CC1
InChIKey: IDOXKFDPDOIUMG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.35, ALogP 1.81, HBA 5, HBD 0, PSA 56.05, QED 0.8
Compound (SMILES): CCCC(CCC)C(N)=O
InChIKey: OMOMUFTZPTXCHP-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 143.23, ALogP 1.69, HBA 1, HBD 1, PSA 43.09, QED 0.62
Compound (SMILES): C=CCOc1ccc(CC(=O)O)cc1Cl
InChIKey: ARHWPKZXBHOEEE-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 226.66, ALogP 2.53, HBA 2, HBD 1, PSA 46.53, QED 0.79
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: LDJWHJQMWPYZLV-NRFANRHFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro evaluation of inhibitory activity against trypsin
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 452.54, ALogP 2.21, HBA 5, HBD 3, PSA 125.58, QED 0.37
Compound (SMILES): CC(C)NNC(=O)c1ccncc1
InChIKey: NYMGNSNKLVNMIA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric method
Measurement: IC50 = 7570 nM (pChEMBL 5.119999885559082)
Descriptors: MW 179.22, ALogP 0.72, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ZBIAKUMOEKILTF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 491.63, ALogP 5.75, HBA 3, HBD 1, PSA 35.58, QED 0.41
Compound (SMILES): Cc1ccc2nc(-c3ccc(N)cc3)sc2c1
InChIKey: XRTJYEIMLZALBD-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 240.33, ALogP 3.85, HBA 3, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): CNc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: FHJRKGXJBXPBGA-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 240.33, ALogP 4.01, HBA 3, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C
InChIKey: LEBVLXFERQHONN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.44, ALogP 3.9, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CC(/C=C/C1(c2ccc3c(c2)C(C)(C)CCC3(C)C)CCCC1)=C\C(=O)O
InChIKey: YDJABWPMZKPOCN-JODANDAUSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Inhibition of [3H]9-cis-RA binding to RXR beta receptor
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 366.55, ALogP 6.43, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): CC(/C=C/C1(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CC1)=C\C(=O)O
InChIKey: QCUYSUZEBJQJPS-YWRSBGDESA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of [3H]9-cis-RA binding to RXR alpha receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 352.52, ALogP 5.96, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CC(/C=C/C1(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CCCC1)=C\C(=O)O
InChIKey: NSUMJVKYPHTODI-FPIZNTTDSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of [3H]ATRA binding to RAR gamma receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 380.57, ALogP 6.74, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2
InChIKey: YSXKPIUOCJLQIE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.47, ALogP 3.96, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4ncccc4s3)C2=O)c1
InChIKey: PQJGWYQPOHCEDO-ZDUSSCGKSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity against tissue plasminogen activator (t-Pa)
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 445.53, ALogP 1.37, HBA 7, HBD 4, PSA 149.47, QED 0.33
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3)c2cc1OC
InChIKey: MJKCGAHOCZLYDG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: inhibition of human recombinant CDK5/p25 using histone H1 as substrate by scintillation counting in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.31, ALogP 3.39, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
InChIKey: HMHVCUVYZFYAJI-UHFFFAOYSA-N
Target: Carbonic anhydrase, alpha family (SINGLE PROTEIN), Thiomicrospira crunogena
UniProt: Q31FD6
Assay: Inhibition of recombinant Thiomicrospira crunogena XCL-2 carbonic anhydrase by stopped flow CO2 hydrase assay
Measurement: Ki = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 290.37, ALogP 0.26, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: QCMADQHNGQWKGW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The binding affinity towards thrombin obtained from human purified enzymes.
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 536.57, ALogP 1.75, HBA 9, HBD 4, PSA 199.91, QED 0.19
Compound (SMILES): CCC1(c2ccccc2)CCC(=O)NC1=O
InChIKey: JMBQKKAJIKAWKF-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 217.27, ALogP 1.77, HBA 2, HBD 1, PSA 46.17, QED 0.77
Compound (SMILES): O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: PLHJDBGFXBMTGZ-WEVVVXLNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 225.16, ALogP 0.97, HBA 6, HBD 0, PSA 98.18, QED 0.43
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: ZCIXBBSRVLSRJQ-QPJJXVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor using enzyme assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 426.32, ALogP 4.19, HBA 5, HBD 2, PSA 70.15, QED 0.58
Compound (SMILES): COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: NYPYYCAJJQRRHV-BTDLAOMPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for the ability to inhibit human plasma renin.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 801.98, ALogP 1.81, HBA 11, HBD 8, PSA 250.17, QED 0.08
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: FMGSKLZLMKYGDP-USOAJAOKSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of G6PD in HEK293T cells assessed as accumulation of 6-phosphogluconate after 5 hrs by LC-MS/MS analysis using 6-aminonicotinamide
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: SCUDNMPTYPZVCN-RSZDUZASSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1452.78
Compound (SMILES): NC1=NC(c2ccccc2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: XWGKYMBFBXACSF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase C59R/S108N (K1CB1) mutant
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 299.76, ALogP 2.49, HBA 5, HBD 2, PSA 80, QED 0.89
Compound (SMILES): CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: BTYYWOYVBXILOJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant by cellular assay
Measurement: EC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 381.23, ALogP 4.1, HBA 4, HBD 2, PSA 66.91, QED 0.67