lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC1(c2cc(F)cc(F)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: XOTGYWLVTZICLR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution K103N
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 339.34, ALogP 4.64, HBA 3, HBD 0, PSA 31.23, QED 0.68
Compound (SMILES): COC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: RZZAEVQHACUOGI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition of mepyramine binding to Histamine H1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 3.85, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): CCC1(c2ccc(C)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: LRKSZHPGBHPTGM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT K103N mutant
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 317.39, ALogP 4.67, HBA 3, HBD 0, PSA 31.23, QED 0.69
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(OC)c3)n2C)n(CCCO)c1=O
InChIKey: FWLDDFYHEQMIGG-MDZDMXLPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Inhibition of rat recombinant adenosine A3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.43, ALogP 1.09, HBA 8, HBD 1, PSA 91.28, QED 0.61
Compound (SMILES): Nc1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1
InChIKey: HLLJBPYCYHVFKM-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human telomerase
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 565.72, ALogP 5.56, HBA 7, HBD 4, PSA 115.62, QED 0.15
Compound (SMILES): NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: RLAWWYSOJDYHDC-BZSNNMDCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.5, ALogP 1.24, HBA 5, HBD 4, PSA 132.96, QED 0.38
Compound (SMILES): CCC1(c2cccc(OC)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: GKVZGXXACNPWOI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT V106A mutant
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 333.39, ALogP 4.37, HBA 4, HBD 0, PSA 40.46, QED 0.71
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3c(F)cccc3Cl)oc(=O)c12
InChIKey: NFVCTWNLBQCTJW-FGEFZZPRSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03234
Assay: Inhibitory activity against cytomegalovirus (CMV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 392.84, ALogP 4.24, HBA 5, HBD 1, PSA 72.2, QED 0.67
Compound (SMILES): COc1cc(/C=C/C(=O)N[C@@H](C)c2nc3scc(C)c3c(=O)o2)cc(OC)c1
InChIKey: BKVLMKNIYFDHLX-FYJFLYSWSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03234
Assay: Inhibitory activity against cytomegalovirus (CMV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 400.46, ALogP 3.47, HBA 7, HBD 1, PSA 90.66, QED 0.64
Compound (SMILES): O=C1NCC[C@@]12O[C@@H](n1cnc3c(NCc4cccc(I)c4)ncnc31)[C@H](O)[C@@H]2O
InChIKey: GFHAZFGYXHKHAK-AHMDFLBRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Affinity for human Adenosine A3 receptor expressed in CHO cell
Measurement: Ki = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 522.3, ALogP 0.55, HBA 9, HBD 4, PSA 134.42, QED 0.37
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ccncc4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: HPIPSSKTYOZUND-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro inhibition of GnRH stimulated release of luteinizing hormone from the rat primary pituitary cells.
Measurement: IC50 = 1089 nM (pChEMBL 5.960000038146973)
Descriptors: MW 531.06, ALogP 6.44, HBA 6, HBD 3, PSA 96.37, QED 0.25
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)NCc4ccc5c(c4)OCO5)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: RABARSCDMWYRQX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro inhibition of GnRH stimulated release of luteinizing hormone from the rat primary pituitary cells.
Measurement: IC50 > 1280 nM (pChEMBL 5.89300012588501)
Descriptors: MW 588.1, ALogP 6.45, HBA 7, HBD 3, PSA 101.94, QED 0.22
Compound (SMILES): CNCC[C@@H](Oc1cccc2ccccc12)c1cccs1
InChIKey: ZEUITGRIYCTCEM-QGZVFWFLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in Sprague-dawley rat striatum by liquid scintillation spectrophotometry
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 297.42, ALogP 4.63, HBA 3, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): O=C(O)CCCCCCCC(=O)O
InChIKey: BDJRBEYXGGNYIS-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 188.22, ALogP 1.89, HBA 2, HBD 2, PSA 74.6, QED 0.57
Compound (SMILES): COc1cccc(OC)c1/C=C/C(=O)N[C@@H](C)c1nc2scc(C)c2c(=O)o1
InChIKey: SABSADOEVOXQAW-BCPZQOPPSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03234
Assay: Inhibitory activity against cytomegalovirus (CMV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 400.46, ALogP 3.47, HBA 7, HBD 1, PSA 90.66, QED 0.64
Compound (SMILES): CCC1(c2cccc(F)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: VXUNNQUNCGLNTA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution K103N
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 321.35, ALogP 4.5, HBA 3, HBD 0, PSA 31.23, QED 0.7
Compound (SMILES): COC1Cc2ccccc2C2(CCN(CCCc3ccccc3)CC2)O1
InChIKey: IJKYJDDNDXAREJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition of mepyramine binding to Histamine H1 receptor
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.49, ALogP 4.16, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): CCOC(=O)C1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: RFDCXOHZVYCSJT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: The effective concentration in CV-1 cells for glucocorticoid response element activation (GRE).
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 379.46, ALogP 4.97, HBA 5, HBD 1, PSA 56.79, QED 0.76
Compound (SMILES): OCC12CC1C(n1cnc3c(NCc4cccc(I)c4)ncnc31)C(O)C2O
InChIKey: VIXCVSNTFYSXDO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards Adenosine A3 receptor (H95A mutant receptor)
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 493.31, ALogP 1.32, HBA 8, HBD 4, PSA 116.32, QED 0.4
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2C1C(O)C(O)C2(CO)CC12
InChIKey: ZPRWMVGQJGNLCO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human Adenosine A3 receptor wild type
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 311.73, ALogP -0.66, HBA 8, HBD 4, PSA 130.31, QED 0.54
Compound (SMILES): CCC1(c2cccs2)Oc2ccccc2-n2cccc2C1=O
InChIKey: UWZFTRMFYQUBTO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution K103N
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 309.39, ALogP 4.42, HBA 4, HBD 0, PSA 31.23, QED 0.7
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccccc3Br)oc(=O)c12
InChIKey: RBABWPPZJTWHBW-AEZGRPFRSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03234
Assay: Inhibitory activity against cytomegalovirus (CMV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 419.3, ALogP 4.21, HBA 5, HBD 1, PSA 72.2, QED 0.64
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: NWAXVCISHHAARQ-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 after 120 mins
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 422.84, ALogP 4.05, HBA 8, HBD 2, PSA 115.17, QED 0.45
Compound (SMILES): Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: KWNNEOHJLFPMKY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125]AB-MECA from human Adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 2666 nM (pChEMBL 5.570000171661377)
Descriptors: MW 359.39, ALogP 2.95, HBA 8, HBD 1, PSA 100.06, QED 0.52
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: NFDDKDIFVJEASK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-SCH- 58261 from Adenosine A2A receptor in rat striatal membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 436.86, ALogP 4.44, HBA 8, HBD 2, PSA 115.17, QED 0.42
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(O)cc2)cc1
InChIKey: WSEGRADBFAKNHQ-NYYWCZLTSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 254.29, ALogP 3.3, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccccc3)oc(=O)c12
InChIKey: FRTYLWRLZAZFHC-BCPZQOPPSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03234
Assay: Inhibitory activity against cytomegalovirus (CMV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 340.4, ALogP 3.45, HBA 5, HBD 1, PSA 72.2, QED 0.74
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccccc3[N+](=O)[O-])oc(=O)c12
InChIKey: VUKOZTXHKZMXKO-AEZGRPFRSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03234
Assay: Inhibitory activity against cytomegalovirus (CMV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 385.4, ALogP 3.36, HBA 7, HBD 1, PSA 115.34, QED 0.41
Compound (SMILES): O=C(O)C(=O)Nc1sccc1C(=O)O
InChIKey: XIFSAFAFYIYHSU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 215.19, ALogP 0.47, HBA 4, HBD 3, PSA 103.7, QED 0.62
Compound (SMILES): CCC1(c2ccccc2)Oc2cccnc2-n2cccc2C1=O
InChIKey: GASTXZXBZWXIJZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution K103N
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 304.35, ALogP 3.75, HBA 4, HBD 0, PSA 44.12, QED 0.72
Compound (SMILES): O=C(O)C(=O)Nc1ccc2cc[nH]c2c1C(=O)O
InChIKey: NKHDPHJFMYZNMI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 248.19, ALogP 0.89, HBA 3, HBD 4, PSA 119.49, QED 0.59
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3ccccc3s2)cc1
InChIKey: WTZRHKMMAVQPDV-ZDKQOFBKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required to inhibit Acetylcholinesterase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 531.68, ALogP 5.07, HBA 5, HBD 1, PSA 85.85, QED 0.51
Compound (SMILES): O=C1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: GIBIHHYTFHYKOW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 307.39, ALogP 3.28, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccc([N+](=O)[O-])s3)oc(=O)c12
InChIKey: DALRBTWTKYAUTR-SGRBOOSSSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03234
Assay: Inhibitory activity against cytomegalovirus (CMV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 391.43, ALogP 3.42, HBA 8, HBD 1, PSA 115.34, QED 0.4
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccc(Cl)s3)oc(=O)c12
InChIKey: CMLDUDYCFNNJRL-DNQSNQRASA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03234
Assay: Inhibitory activity against cytomegalovirus (CMV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 380.88, ALogP 4.16, HBA 6, HBD 1, PSA 72.2, QED 0.69
Compound (SMILES): OCC12CC1C(n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)C1OC12
InChIKey: ZOFNWUWNUYEKIR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards Adenosine A3 receptor (W243 A mutant receptor)
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 509.74, ALogP 3.02, HBA 7, HBD 2, PSA 88.39, QED 0.31
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RIRGCFBBHQEQQH-SSFGXONLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from adenosine A1 receptor of Wistar rat forebrain
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 385.42, ALogP 0.48, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): CCCCn1c(=O)c2c(ncn2[C@@H]2O[C@H](C(=O)NC)[C@@H](O)[C@H]2O)n(CCCC)c1=O
InChIKey: FOUQIXNUUYCGAU-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from rat adenosine A2A receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 423.47, ALogP -0.67, HBA 10, HBD 3, PSA 140.61, QED 0.51
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ccnc(C)n4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: NRPXGBRQVHTXED-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro inhibition of GnRH stimulated release of luteinizing hormone from the rat primary pituitary cells.
Measurement: IC50 = 87.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 546.07, ALogP 6.14, HBA 7, HBD 3, PSA 109.26, QED 0.26
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccc(Br)s3)oc(=O)c12
InChIKey: LWZIKKOZFXGOPM-DNQSNQRASA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03234
Assay: Inhibitory activity against cytomegalovirus (CMV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 425.33, ALogP 4.27, HBA 6, HBD 1, PSA 72.2, QED 0.63
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: PARJXHXDPQTXJY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-SCH- 58261 from Adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 1698 nM (pChEMBL 5.769999980926514)
Descriptors: MW 498.93, ALogP 5.27, HBA 8, HBD 2, PSA 115.17, QED 0.32
Compound (SMILES): CCCn1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
InChIKey: SJZFDIQTLVHZRM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125]AB-MECA from human Adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 283.3, ALogP 1.73, HBA 8, HBD 1, PSA 100.06, QED 0.61
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3cc(Br)cs3)oc(=O)c12
InChIKey: RIYKVAQTTDBDMI-NWALNABHSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03234
Assay: Inhibitory activity against cytomegalovirus (CMV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 425.33, ALogP 4.27, HBA 6, HBD 1, PSA 72.2, QED 0.63
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3sccc3Br)oc(=O)c12
InChIKey: HZXGEINRUVWDDH-NWALNABHSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03234
Assay: Inhibitory activity against cytomegalovirus (CMV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 425.33, ALogP 4.27, HBA 6, HBD 1, PSA 72.2, QED 0.63
Compound (SMILES): COc1ccc(C2NC(=O)c3ccccc3N2)cc1OC
InChIKey: YZIVOOSZLQIMSY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 284.31, ALogP 2.56, HBA 4, HBD 2, PSA 59.59, QED 0.91
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cc(Cl)ncn4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: CVMKVPXEOFJAJA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro inhibition of GnRH stimulated release of luteinizing hormone from the rat primary pituitary cells.
Measurement: IC50 = 79.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 566.49, ALogP 6.48, HBA 7, HBD 3, PSA 109.26, QED 0.22
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cc(C)on4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: XYUFLLYVHSNLBE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro inhibition of GnRH stimulated release of luteinizing hormone from the rat primary pituitary cells.
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 535.04, ALogP 6.34, HBA 7, HBD 3, PSA 109.51, QED 0.25
Compound (SMILES): CC(=O)N(CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)Cc1ccccc1
InChIKey: CSOVRHGSAPSVOO-CPCREDONSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonistic activity evaluated at melanocortin 5 receptor (MC5R) of mouse HEK293 cells
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 695.83, ALogP 1, HBA 6, HBD 7, PSA 230.89, QED 0.05
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)C=C(c3cccs3)c3cccs3)oc(=O)c12
InChIKey: VRXLLJLYQUWRJL-LBPRGKRZSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03234
Assay: Inhibitory activity against cytomegalovirus (CMV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 428.56, ALogP 4.99, HBA 7, HBD 1, PSA 72.2, QED 0.45
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4nc[nH]n4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: DOLAQTUIMNHSMM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro inhibition of GnRH stimulated release of luteinizing hormone from the rat primary pituitary cells.
Measurement: IC50 > 1280 nM (pChEMBL 5.89300012588501)
Descriptors: MW 521.02, ALogP 5.16, HBA 7, HBD 4, PSA 125.05, QED 0.27
Compound (SMILES): O=C(OCc1ccccc1)c1ccccc1
InChIKey: SESFRYSPDFLNCH-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 212.25, ALogP 3.04, HBA 2, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): c1ccc(CN2CCC3(CC2)OCCc2ccccc23)cc1
InChIKey: XEDYSHNIVSNKMV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Sigma opioid receptor type 2 affinity in rat liver by employing [3H]ditolylguanidine as radioligand
Measurement: Ki = 99.7 nM (pChEMBL 7)
Descriptors: MW 293.41, ALogP 3.75, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ncccn4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: BMXZJFBFLGXCCY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro inhibition of GnRH stimulated release of luteinizing hormone from the rat primary pituitary cells.
Measurement: IC50 > 1280 nM (pChEMBL 5.89300012588501)
Descriptors: MW 532.04, ALogP 5.83, HBA 7, HBD 3, PSA 109.26, QED 0.28
Compound (SMILES): O=C1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: RZXNEAPKBXXMQP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 293.37, ALogP 3.35, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C.[Br-]
InChIKey: XLBIBBZXLMYSFF-UHFFFAOYSA-M
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 368.5, ALogP 4.73, HBA 3, HBD 0, PSA 35.53, QED 0.55
Compound (SMILES): CN(C)c1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1
InChIKey: RKPYSYRMIXRZJT-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase expressed in HEK293T cells in presence of primer (T2AG3)3 by primer extension assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 593.78, ALogP 6.05, HBA 7, HBD 3, PSA 92.84, QED 0.18
Compound (SMILES): CN(C)CCN(Cc1ccccc1)c1ccccn1
InChIKey: UFLGIAIHIAPJJC-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.37, ALogP 2.65, HBA 3, HBD 0, PSA 19.37, QED 0.79
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ccccn4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: JBIGTRCEGGUEEP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro inhibition of GnRH stimulated release of luteinizing hormone from the rat primary pituitary cells.
Measurement: IC50 = 1265 nM (pChEMBL 5.900000095367432)
Descriptors: MW 531.06, ALogP 6.44, HBA 6, HBD 3, PSA 96.37, QED 0.25
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC1CC2CCC1C2
InChIKey: XTPVNHXXGJMKSP-SXXUMOAZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 489.66, ALogP 5.32, HBA 3, HBD 3, PSA 83.22, QED 0.51
Compound (SMILES): Nc1ccc(/N=N/c2ccccc2)c(N)n1
InChIKey: QPFYXYFORQJZEC-FOCLMDBBSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 213.24, ALogP 2.66, HBA 5, HBD 2, PSA 89.65, QED 0.75
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(NC(=O)[C@H](N)CC(=O)O)c1
InChIKey: FQLSJBIFAGFAMH-FGZHOGPDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was tested for the binding affinity and selectivity by competitive inhibition of radioligands on opioid delta receptor in guinea pig brain membranes
Measurement: Ki = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 521.45, ALogP 3.57, HBA 5, HBD 3, PSA 115.97, QED 0.44
Compound (SMILES): Nc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn(C3OC(CO)C(O)C3O)c2n1
InChIKey: BRSNNJIJEZWSBU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 434.43, ALogP 0.22, HBA 12, HBD 4, PSA 182.68, QED 0.18
Compound (SMILES): COc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccc(C)cc12
InChIKey: CPTWVLAYVCBVHT-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibitory concentration against LTB4 receptor determined in mast cell line MC-9 assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 461.56, ALogP 6.89, HBA 3, HBD 1, PSA 51.46, QED 0.29
Compound (SMILES): COc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccc(C#N)cc12
InChIKey: SUKVIVOMWMMGLN-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibitory concentration against LTB4 receptor determined in mast cell line MC-9 assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 472.54, ALogP 6.45, HBA 4, HBD 1, PSA 75.25, QED 0.3
Compound (SMILES): CC1=C(Sc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)C2C(=O)NC(N)=NC2N1
InChIKey: OMHZMMMKMRPSKH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against dihydro folate reductase from human recombinant sources
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 447.47, ALogP 0.05, HBA 8, HBD 6, PSA 183.21, QED 0.32
Compound (SMILES): CNC(=O)C12CC1C(n1cnc3c(NCc4cccc(I)c4)ncnc31)C(O)C2O
InChIKey: USWIYPRHODPZSP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human Adenosine A3 receptor wild type
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 520.33, ALogP 1.07, HBA 8, HBD 4, PSA 125.19, QED 0.37
Compound (SMILES): OCC12CC1C(n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)C(O)C2O
InChIKey: ISZYFLVJJCPYGN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity in membrane of CHO cell stably expressing recombinant human Adenosine A3 receptor in the presence of GTPgammaS using [3H]8-ethyl-4-methyl-2-phenyl-(8R)-4,5,7,8-tetrahydro-1H-imidazo[2,1-i]-purin-5-one as radioligand
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 527.75, ALogP 1.97, HBA 8, HBD 4, PSA 116.32, QED 0.3
Compound (SMILES): COc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccc(Br)cc12
InChIKey: FECNHWUMLHYCRX-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibitory concentration against LTB4 receptor determined in mast cell line MC-9 assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 526.43, ALogP 7.34, HBA 3, HBD 1, PSA 51.46, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: ZAEGMWXQQUWCTO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-SCH- 58261 from Adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 1398 nM (pChEMBL 5.849999904632568)
Descriptors: MW 494.52, ALogP 4.63, HBA 9, HBD 2, PSA 124.4, QED 0.33
Compound (SMILES): CCn1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
InChIKey: KHXVFMOMODNRAN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125]AB-MECA from human Adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 3579 nM (pChEMBL 5.449999809265137)
Descriptors: MW 269.27, ALogP 1.34, HBA 8, HBD 1, PSA 100.06, QED 0.59
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: NVIPLOWTLXCBSA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125]AB-MECA from human Adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 42.65 nM (pChEMBL 7.369999885559082)
Descriptors: MW 512.96, ALogP 5.66, HBA 8, HBD 2, PSA 115.17, QED 0.28
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CCCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: OLJJUIWQSVLKJD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125]AB-MECA from human Adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 19.81 nM (pChEMBL 7.699999809265137)
Descriptors: MW 508.54, ALogP 5.02, HBA 9, HBD 2, PSA 124.4, QED 0.3
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccnc4ccccc34)oc(=O)c12
InChIKey: OSOBYCAELZSMAY-GWJCSSMESA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03234
Assay: Inhibitory activity against cytomegalovirus (CMV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 391.45, ALogP 4, HBA 6, HBD 1, PSA 85.09, QED 0.53
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccccn3)oc(=O)c12
InChIKey: IZEOZHHCGSUVNF-MLRMMBSGSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03234
Assay: Inhibitory activity against cytomegalovirus (CMV) protease was determined using quenched fluorescence assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 341.39, ALogP 2.84, HBA 6, HBD 1, PSA 85.09, QED 0.74
Compound (SMILES): NCCNCCNCCNCCN
InChIKey: FAGUFWYHJQFNRV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 189.31, ALogP -2.33, HBA 5, HBD 5, PSA 88.13, QED 0.25
Compound (SMILES): CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: XIQVNETUBQGFHX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity for rat heart muscarinic acetylcholine receptor M2 using [3H]quinuclidinyl benzilate
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 357.49, ALogP 3.34, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC=O)CNC(=O)/C=C/[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C1=O
InChIKey: CDWXSPKJKIUEQF-BIXWYCRZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor 2a
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 731.81, ALogP -1.74, HBA 9, HBD 9, PSA 265.01, QED 0.04
Compound (SMILES): COc1cccc2c1CCCC2CCCNCCOc1ccccn1
InChIKey: HETKYUVAGHVYTA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was determined on human cloned Alpha-1A adrenoceptor
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 340.47, ALogP 3.96, HBA 4, HBD 1, PSA 43.38, QED 0.7
Compound (SMILES): N=C(N)c1ccc2c(c1)C(CC(=O)Nc1ccc(-c3ccccc3S(N)(=O)=O)cc1)CN2
InChIKey: SHPSDWKABJXDEI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 449.54, ALogP 2.82, HBA 5, HBD 5, PSA 151.16, QED 0.29
Compound (SMILES): CCCCN(CCC)[C@@H]1CCc2c(F)cccc2C1
InChIKey: VYCKVQISRHCOOL-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: Ki = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 263.4, ALogP 4.2, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CCCCN[C@@H]1CCc2c(F)cccc2C1
InChIKey: VXPJDPSEYZZZEM-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 221.32, ALogP 3.07, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): Fc1cccc2c1CC[C@@H](NCc1ccccc1)C2
InChIKey: QBTYVNHGXHWAKS-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: Ki = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 255.34, ALogP 3.47, HBA 1, HBD 1, PSA 12.03, QED 0.89
Compound (SMILES): Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1
InChIKey: ATCGGEJZONJOCL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 256.1, ALogP 2.01, HBA 5, HBD 2, PSA 90.71, QED 0.81
Compound (SMILES): N=C(N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)c2c1
InChIKey: MHQCUWRJCISVQE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 448.51, ALogP 2.34, HBA 5, HBD 5, PSA 167.81, QED 0.22
Compound (SMILES): CC1(C)CCOc2ccc(C(=O)Oc3ccc(/C=N/N=C(/N)S)cc3)cc21
InChIKey: SMLQDCCTDXVYIJ-WSDLNYQXSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P28700
Assay: Transcriptional activation of CV-1 cells expressing murine Retinoid X receptor RXR alpha
Measurement: EC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 383.47, ALogP 3.54, HBA 5, HBD 2, PSA 86.27, QED 0.21
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(C)(C)CC(C)(C)S3)cc1
InChIKey: JZHWLPKXASYCHY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P28700
Assay: Transcriptional activation of CV-1 cells expressing murine Retinoid X receptor RXR alpha
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 383.51, ALogP 5.28, HBA 4, HBD 1, PSA 55.4, QED 0.73
Compound (SMILES): CCCN[C@@H]1CCc2c(F)cccc2C1
InChIKey: PAFOMDPWWHFCGE-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 207.29, ALogP 2.68, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CC(C)N[C@@H]1CCc2c(F)cccc2C1
InChIKey: PEALWHNJZNZNMZ-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: Ki = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 207.29, ALogP 2.68, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): N[C@@H]1CCc2c(F)cccc2C1
InChIKey: VCSRUJJOQUHUJC-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: Ki = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 165.21, ALogP 1.64, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): COc1cccc2c(CCCNCCOc3ccccn3)cccc12
InChIKey: DFNUNBHMMOZMON-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was determined on human cloned Alpha-1A adrenoceptor
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 336.44, ALogP 3.84, HBA 4, HBD 1, PSA 43.38, QED 0.6
Compound (SMILES): CC12CCC(O)CC1=CCC1C2CCC2(C)C(CC3CN3)CCC12
InChIKey: KRFWHRJXDKUGAA-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Binding affinity for Cytochrome P450 17 from human testicular microsomes
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 329.53, ALogP 4.29, HBA 2, HBD 2, PSA 42.17, QED 0.59
Compound (SMILES): Nc1nc(N)nc(-c2ccccc2)n1
InChIKey: GZVHEAJQGPRDLQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human wild type adenosine A2B receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 107000 nM (pChEMBL 3.9700000286102295)
Descriptors: MW 187.21, ALogP 0.7, HBA 5, HBD 2, PSA 90.71, QED 0.69
Compound (SMILES): CSCCSCCC(=O)OC[C@@H]1C2CCC(C[C@@H]1c1ccc(F)cc1)N2C
InChIKey: WSLCFIYYDJNWLK-KAXARAQCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: The compound was tested in vitro for binding affinity for the serotonin transporter (5-HTT) using competitive binding assay.
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 411.61, ALogP 4.42, HBA 5, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): Nc1ccc(C2(c3ccc(N)cc3)c3ccccc3-c3ccccc32)cc1
InChIKey: KIFDSGGWDIVQGN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 348.45, ALogP 5.21, HBA 2, HBD 2, PSA 52.04, QED 0.43
Compound (SMILES): CCCN(C(C)C)[C@@H]1CCc2c(F)cccc2C1
InChIKey: LHEQMLMJFATZEM-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: Ki = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 249.37, ALogP 3.8, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): COc1cccc2c1CCC/C2=C\CCN1CCN(c2ccccn2)CC1
InChIKey: MEJDASWPPCVZOR-UFWORHAWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 363.51, ALogP 4.02, HBA 4, HBD 0, PSA 28.6, QED 0.8
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1CCc2c(F)cccc2C1
InChIKey: BYVRVQNZFICZEB-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: Ki = 0.246 nM (pChEMBL 9.609999656677246)
Descriptors: MW 428.59, ALogP 4.88, HBA 3, HBD 0, PSA 40.62, QED 0.44
Compound (SMILES): COc1cccc2c(CCCN3CCN(c4ccccn4)CC3)cccc12
InChIKey: XTICRBGKPDRHCR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 in rat striatal membranes
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 361.49, ALogP 4, HBA 4, HBD 0, PSA 28.6, QED 0.66
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCCC2
InChIKey: ISZAWTJNJSOJQB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 269.28, ALogP 1.35, HBA 4, HBD 3, PSA 103.7, QED 0.7
Compound (SMILES): COc1ccc2c(c1)CC(CCN1CCN(c3ccccn3)CC1)CC2
InChIKey: MQYILSGYILZXMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 351.49, ALogP 3.41, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): COc1ccc2c(c1)CCC(CN1CCN(c3ccccn3)CC1)C2
InChIKey: UQISWIRNAUDVMP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 in rat striatal membranes
Measurement: Ki > 850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 337.47, ALogP 3.02, HBA 4, HBD 0, PSA 28.6, QED 0.86
Compound (SMILES): Nc1nc(N)c2c(CCc3ccccc3)cccc2n1
InChIKey: UIHMRPRVKDDARV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii Dihydrofolate reductase
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 264.33, ALogP 2.58, HBA 4, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): CNC(=O)c1cccc([C@]2(C)CCN(CCc3ccccc3)C[C@@H]2C)c1
InChIKey: ZKUFOUJYDOLPRR-FDDCHVKYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Concentration required to inhibit agonist (loperamide) stimulated [35S]GTP-gamma-S, binding to membranes containing the cloned human mu opioid receptor
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 350.51, ALogP 3.89, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1
InChIKey: VFEDRRNHLBGPNN-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 272.7, ALogP 0.8, HBA 6, HBD 2, PSA 113.57, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: VRVVBGSOZKAWJG-ACRUOGEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: In vitro Enzyme Inhibitory activity measured against Coagulation factor X
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 516.64, ALogP 1.24, HBA 6, HBD 4, PSA 169.21, QED 0.15
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1NCC[C@@H]2CCCC[C@@H]21
InChIKey: WCLPXKIYRNURPD-KFGODFMUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: In vitro Enzyme Inhibitory activity measured against Coagulation factor X
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 420.56, ALogP 0.09, HBA 5, HBD 5, PSA 140.41, QED 0.16
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(CCc1ccccc1)C2
InChIKey: ZIMJSFGMHLCHIV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant TCPTP (unknown origin) at pH 7
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 374.42, ALogP 2.07, HBA 5, HBD 3, PSA 106.94, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1ccc(O)cc1O
InChIKey: AQASVHPTJNWRJB-FPYGCLRLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as hydrogen peroxide production
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 274.7, ALogP 3.65, HBA 3, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C(C(=O)N[C@H](C=O)CCCN=C(N)N)CCC1(C)C
InChIKey: LXGQREKZSPKHGU-AHTKWCMKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: In vitro Enzyme Inhibitory activity measured against Coagulation factor X
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 530.67, ALogP 1.63, HBA 6, HBD 4, PSA 169.21, QED 0.15
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(Cc1ccccc1)C2
InChIKey: DNUOCYUTEIKZFI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 360.39, ALogP 2.03, HBA 5, HBD 3, PSA 106.94, QED 0.72
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNC[C@@H]3c3ccccc3)c2=O)cc1
InChIKey: UCRUJXVEFBEWBN-UEFPSYNTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration for cAMP accumulation relative to alpha-MSH at human MC4R
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 589.16, ALogP 5.49, HBA 7, HBD 2, PSA 85.25, QED 0.25
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN[C@@H]1CCc2c(F)cccc2C1
InChIKey: GVWRDZDVMQQZBK-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: Ki = 6.46 nM (pChEMBL 8.1899995803833)
Descriptors: MW 386.51, ALogP 3.76, HBA 3, HBD 1, PSA 49.41, QED 0.6