lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OCC12CC1C(n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)C(O)C2O
InChIKey: ISZYFLVJJCPYGN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity of adenosine derivative for endogenous rat Adenosine A3 receptor expressed on CHO cell
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 527.75, ALogP 1.97, HBA 8, HBD 4, PSA 116.32, QED 0.3
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: ZAEGMWXQQUWCTO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibitory concentration as antagonistic activity against cAMP generation inhibited by IB-MECA in CHO cell membranes transfected with human A3 receptor
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
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 [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells; range 285-385
Measurement: Ki = 331 nM (pChEMBL 6.480000019073486)
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 [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 42.66 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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in CHO cells; range 880-1160
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 508.54, ALogP 5.02, HBA 9, HBD 2, PSA 124.4, QED 0.3
Compound (SMILES): CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: XIQVNETUBQGFHX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonism at muscarinic M2 receptor in isolated guinea pig urinary bladder
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 357.49, ALogP 3.34, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1
InChIKey: ATCGGEJZONJOCL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
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): Nc1ccc(C2(c3ccc(N)cc3)c3ccccc3-c3ccccc32)cc1
InChIKey: KIFDSGGWDIVQGN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 348.45, ALogP 5.21, HBA 2, HBD 2, PSA 52.04, QED 0.43
Compound (SMILES): COc1cccc2c1CCC/C2=C\CCN1CCN(c2ccccn2)CC1
InChIKey: MEJDASWPPCVZOR-UFWORHAWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in human HeLa cell membranes assessed as stimulation of [35S]GTPgammaS binding after 20 mins by liquid scintillation counting analysis
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): COc1cccc2c(CCCN3CCN(c4ccccn4)CC3)cccc12
InChIKey: XTICRBGKPDRHCR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towarda alpha-1D adrenergic receptor
Measurement: Ki = 12.57 nM (pChEMBL 7.900000095367432)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of PTPN6
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 269.28, ALogP 1.35, HBA 4, HBD 3, PSA 103.7, QED 0.7
Compound (SMILES): Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1
InChIKey: VFEDRRNHLBGPNN-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 272.7, ALogP 0.8, HBA 6, HBD 2, PSA 113.57, QED 0.47
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2
InChIKey: ZIBMATWHOAGNTR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of T cell protein tyrosine phosphatase (TC-PTP) at pH 7.0
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 270.27, ALogP 0.12, HBA 5, HBD 4, PSA 115.73, QED 0.57
Compound (SMILES): COC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: POOPPNNSPMKABZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of ketanserin binding to 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 323.44, ALogP 3.72, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(CN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2
InChIKey: KPZQRBACZSLMPH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: DRUGMATRIX: Dopamine D3 radioligand binding (ligand: [3H] Spiperone)
Measurement: Ki = 1765 nM (pChEMBL 5.75)
Descriptors: MW 520.72, ALogP 4.21, HBA 8, HBD 1, PSA 68.2, QED 0.63
Compound (SMILES): CCCC(C)(COC(N)=O)COC(=O)NC(C)C
InChIKey: OFZCIYFFPZCNJE-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 260.33, ALogP 2.02, HBA 4, HBD 2, PSA 90.65, QED 0.73
Compound (SMILES): CCC1(c2cccc(C)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: VCKVLWJRJQKJIE-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 317.39, ALogP 4.67, HBA 3, HBD 0, PSA 31.23, QED 0.69
Compound (SMILES): CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN.CS(=O)(=O)O
InChIKey: IDDIJAWJANBQLJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 560.69, ALogP 0.92, HBA 9, HBD 6, PSA 205.84, QED 0.06
Compound (SMILES): CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
InChIKey: VRXFDHAGFYWGHT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human cloned ERG
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 327.82, ALogP 4.45, HBA 4, HBD 3, PSA 57.18, QED 0.61
Compound (SMILES): COC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: RZZAEVQHACUOGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of ketanserin binding to 5-hydroxytryptamine 2A 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): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(OC)c3)n2C)n(CCCO)c1=O
InChIKey: FWLDDFYHEQMIGG-MDZDMXLPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human post-mortem brain adenosine A2A receptor using nuclei caudati and [3H]-CGS-21,680
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 394.43, ALogP 1.09, HBA 8, HBD 1, PSA 91.28, QED 0.61
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
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: In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution K103N
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 333.39, ALogP 4.37, HBA 4, HBD 0, PSA 40.46, QED 0.71
Compound (SMILES): O=C1NCC[C@@]12O[C@@H](n1cnc3c(NCc4cccc(I)c4)ncnc31)[C@H](O)[C@@H]2O
InChIKey: GFHAZFGYXHKHAK-AHMDFLBRSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Antagonist activity at adenosine A3 receptor in human NPE cells assessed as inhibition of adenosine-triggered cell shrinkage
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 522.3, ALogP 0.55, HBA 9, HBD 4, PSA 134.42, QED 0.37
Compound (SMILES): CNCC[C@@H](Oc1cccc2ccccc12)c1cccs1
InChIKey: ZEUITGRIYCTCEM-QGZVFWFLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
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: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 188.22, ALogP 1.89, HBA 2, HBD 2, PSA 74.6, QED 0.57
Compound (SMILES): COC1Cc2ccccc2C2(CCN(CCCc3ccccc3)CC2)O1
InChIKey: IJKYJDDNDXAREJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of ketanserin binding to 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 351.49, ALogP 4.16, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: NWAXVCISHHAARQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-SCH- 58261 binding at human Adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
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 [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells; range 378-488
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-DPCPX from Adenosine A2b receptor expressed in CHO cells; range 50-63
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
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: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli Rosetta2(2DE3) pLysS cells assesed as inhibition of protein interaction with carboxyfluorescein-labeled 26-mer Noxa peptide by fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 254.29, ALogP 3.3, HBA 3, HBD 1, PSA 46.53, QED 0.67
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibitory activity at Adenosine A2A receptor by inhibition of [3H]-CGS- 21680 binding to bovine striatal membranes.
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 385.42, ALogP 0.48, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: PARJXHXDPQTXJY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; range 81-101
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
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 [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells; range 364-460
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 283.3, ALogP 1.73, HBA 8, HBD 1, PSA 100.06, QED 0.61
Compound (SMILES): O=C(OCc1ccccc1)c1ccccc1
InChIKey: SESFRYSPDFLNCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
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): CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C.[Br-]
InChIKey: XLBIBBZXLMYSFF-UHFFFAOYSA-M
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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 by TRAP assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
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: 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 255.37, ALogP 2.65, HBA 3, HBD 0, PSA 19.37, QED 0.79
Compound (SMILES): Nc1ccc(/N=N/c2ccccc2)c(N)n1
InChIKey: QPFYXYFORQJZEC-FOCLMDBBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 = 1907.9 nM (pChEMBL 5.71999979019165)
Descriptors: MW 213.24, ALogP 2.66, HBA 5, HBD 2, PSA 89.65, QED 0.75
Compound (SMILES): OCC12CC1C(n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)C(O)C2O
InChIKey: ISZYFLVJJCPYGN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity of adenosine derivative for endogenous rat Adenosine A3 receptor of RBL-2H3
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 527.75, ALogP 1.97, HBA 8, HBD 4, PSA 116.32, QED 0.3
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: ZAEGMWXQQUWCTO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; range 70-94
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1.95 nM (pChEMBL 8.710000038146973)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; range 183-278
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-DPCPX from Adenosine A2b receptor expressed in CHO cells; range 719-895
Measurement: Ki = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 508.54, ALogP 5.02, HBA 9, HBD 2, PSA 124.4, QED 0.3
Compound (SMILES): CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: XIQVNETUBQGFHX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonism in muscarinic M3 receptor in guinea pig left atria
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 357.49, ALogP 3.34, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1
InChIKey: ATCGGEJZONJOCL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
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): Nc1ccc(C2(c3ccc(N)cc3)c3ccccc3-c3ccccc32)cc1
InChIKey: KIFDSGGWDIVQGN-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 = 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): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2
InChIKey: ZIBMATWHOAGNTR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 270.27, ALogP 0.12, HBA 5, HBD 4, PSA 115.73, QED 0.57
Compound (SMILES): COC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: POOPPNNSPMKABZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Inhibition of GR-65630 binding to 5-hydroxytryptamine 3 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.44, ALogP 3.72, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(CN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2
InChIKey: KPZQRBACZSLMPH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: DRUGMATRIX: Dopamine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: IC50 = 13352 nM (pChEMBL 4.869999885559082)
Descriptors: MW 520.72, ALogP 4.21, HBA 8, HBD 1, PSA 68.2, QED 0.63
Compound (SMILES): CCCC(C)(COC(N)=O)COC(=O)NC(C)C
InChIKey: OFZCIYFFPZCNJE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.33, ALogP 2.02, HBA 4, HBD 2, PSA 90.65, QED 0.73
Compound (SMILES): CCC1(c2cccc(C)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: VCKVLWJRJQKJIE-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 317.39, ALogP 4.67, HBA 3, HBD 0, PSA 31.23, QED 0.69
Compound (SMILES): CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN.CS(=O)(=O)O
InChIKey: IDDIJAWJANBQLJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 560.69, ALogP 0.92, HBA 9, HBD 6, PSA 205.84, QED 0.06
Compound (SMILES): CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
InChIKey: VRXFDHAGFYWGHT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using PPR substrate
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 327.82, ALogP 4.45, HBA 4, HBD 3, PSA 57.18, QED 0.61
Compound (SMILES): COC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: RZZAEVQHACUOGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Inhibition of GR-65630 binding to 5-hydroxytryptamine 3 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): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(OC)c3)n2C)n(CCCO)c1=O
InChIKey: FWLDDFYHEQMIGG-MDZDMXLPSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of NECA-induced stimulation of adenylate cyclase at human adenosine A2B 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): NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: RLAWWYSOJDYHDC-BZSNNMDCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
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: In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution V106A
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 333.39, ALogP 4.37, HBA 4, HBD 0, PSA 40.46, QED 0.71
Compound (SMILES): CNCC[C@@H](Oc1cccc2ccccc12)c1cccs1
InChIKey: ZEUITGRIYCTCEM-QGZVFWFLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NE reuptake at human NET expressed in HEK cells
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
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: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 188.22, ALogP 1.89, HBA 2, HBD 2, PSA 74.6, QED 0.57
Compound (SMILES): COC1Cc2ccccc2C2(CCN(CCCc3ccccc3)CC2)O1
InChIKey: IJKYJDDNDXAREJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Inhibition of GR-65630 binding to 5-hydroxytryptamine 3 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.49, ALogP 4.16, HBA 3, HBD 0, PSA 21.7, QED 0.81
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: Inhibitory concentration as antagonistic activity against cAMP generation inhibited by IB-MECA in CHO cell membranes transfected with human Adenosine A3 receptor
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells; range 0.85-0.98
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
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: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor in Homo sapiens (human) THP1-cells using factor 10a chromogenic substrate assessed as inhibition of LPS-iduced procoagulant activity incubated for 1 hr prior to LPS-challenge measured after 5 hr by spectrophotometric analysis
Measurement: IC50 = 141.98 nM (pChEMBL 6.849999904632568)
Descriptors: MW 254.29, ALogP 3.3, HBA 3, HBD 1, PSA 46.53, QED 0.67
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 A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Inhibitory activity against Adenosine A3 receptor by inhibiting specific [3H](R)-PIA binding to rat testis membranes
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 385.42, ALogP 0.48, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: PARJXHXDPQTXJY-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 7.2-8.9
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 283.3, ALogP 1.73, HBA 8, HBD 1, PSA 100.06, QED 0.61
Compound (SMILES): O=C(OCc1ccccc1)c1ccccc1
InChIKey: SESFRYSPDFLNCH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
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): CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C.[Br-]
InChIKey: XLBIBBZXLMYSFF-UHFFFAOYSA-M
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
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 telomerase by TRAP-LIG assay
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
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: 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.37, ALogP 2.65, HBA 3, HBD 0, PSA 19.37, QED 0.79
Compound (SMILES): Nc1ccc(/N=N/c2ccccc2)c(N)n1
InChIKey: QPFYXYFORQJZEC-FOCLMDBBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 213.24, ALogP 2.66, HBA 5, HBD 2, PSA 89.65, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: ZAEGMWXQQUWCTO-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 1.22-1.78
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
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 [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3759 nM (pChEMBL 5.420000076293945)
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 [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells; range 51-70
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
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 [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells; range 33-48
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 508.54, ALogP 5.02, HBA 9, HBD 2, PSA 124.4, QED 0.3
Compound (SMILES): CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: XIQVNETUBQGFHX-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel measured using whole-cell patch clamp in guinea pig ventricular myocytes
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 357.49, ALogP 3.34, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1
InChIKey: ATCGGEJZONJOCL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 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): Nc1ccc(C2(c3ccc(N)cc3)c3ccccc3-c3ccccc32)cc1
InChIKey: KIFDSGGWDIVQGN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Agonists of the DOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID2133]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 348.45, ALogP 5.21, HBA 2, HBD 2, PSA 52.04, QED 0.43
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2
InChIKey: ZIBMATWHOAGNTR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of PTPRC
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 270.27, ALogP 0.12, HBA 5, HBD 4, PSA 115.73, QED 0.57
Compound (SMILES): COC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: POOPPNNSPMKABZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of idazoxane binding to noradrenaline alpha-2 receptor
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 323.44, ALogP 3.72, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(CN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2
InChIKey: KPZQRBACZSLMPH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: DRUGMATRIX: Dopamine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: Ki = 10609 nM (pChEMBL 4.96999979019165)
Descriptors: MW 520.72, ALogP 4.21, HBA 8, HBD 1, PSA 68.2, QED 0.63
Compound (SMILES): CCCC(C)(COC(N)=O)COC(=O)NC(C)C
InChIKey: OFZCIYFFPZCNJE-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 260.33, ALogP 2.02, HBA 4, HBD 2, PSA 90.65, QED 0.73
Compound (SMILES): CCC1(c2cccc(C)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: VCKVLWJRJQKJIE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT Y181I mutant
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 317.39, ALogP 4.67, HBA 3, HBD 0, PSA 31.23, QED 0.69
Compound (SMILES): CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN.CS(=O)(=O)O
InChIKey: IDDIJAWJANBQLJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 560.69, ALogP 0.92, HBA 9, HBD 6, PSA 205.84, QED 0.06
Compound (SMILES): COC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: RZZAEVQHACUOGI-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of idazoxane binding to noradrenaline alpha-2 receptor
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 309.41, ALogP 3.85, HBA 3, HBD 0, PSA 21.7, QED 0.86
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), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor in CHO cell membranes using [3H]NECA
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): NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: RLAWWYSOJDYHDC-BZSNNMDCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
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: In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution Y181I
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP 4.37, HBA 4, HBD 0, PSA 40.46, QED 0.71
Compound (SMILES): CNCC[C@@H](Oc1cccc2ccccc12)c1cccs1
InChIKey: ZEUITGRIYCTCEM-QGZVFWFLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 assessed as cAMP hydrolysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 188.22, ALogP 1.89, HBA 2, HBD 2, PSA 74.6, QED 0.57
Compound (SMILES): COC1Cc2ccccc2C2(CCN(CCCc3ccccc3)CC2)O1
InChIKey: IJKYJDDNDXAREJ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of idazoxane binding to noradrenaline alpha-2 receptor
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 351.49, ALogP 4.16, HBA 3, HBD 0, PSA 21.7, QED 0.81
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]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
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 [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2691.53 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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.912 nM (pChEMBL 9.039999961853027)
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: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 20 mins followed by substrate addition measured for 5 mins by absorbance based analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 254.29, ALogP 3.3, HBA 3, HBD 1, PSA 46.53, QED 0.67
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Effect on forskolin-stimulated cyclic AMP production in intact chinese hamster ovary (CHO) cell expressing the human Adenosine A3 receptor
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 385.42, ALogP 0.48, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: PARJXHXDPQTXJY-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 = 104.71 nM (pChEMBL 6.980000019073486)
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 [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 283.3, ALogP 1.73, HBA 8, HBD 1, PSA 100.06, QED 0.61
Compound (SMILES): O=C(OCc1ccccc1)c1ccccc1
InChIKey: SESFRYSPDFLNCH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
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): CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C.[Br-]
InChIKey: XLBIBBZXLMYSFF-UHFFFAOYSA-M
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
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 assessed as unincorporated [alpha32P]dGTP
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
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: 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 255.37, ALogP 2.65, HBA 3, HBD 0, PSA 19.37, QED 0.79
Compound (SMILES): Nc1ccc(/N=N/c2ccccc2)c(N)n1
InChIKey: QPFYXYFORQJZEC-FOCLMDBBSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 213.24, ALogP 2.66, HBA 5, HBD 2, PSA 89.65, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: ZAEGMWXQQUWCTO-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
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
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 [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3801.89 nM (pChEMBL 5.420000076293945)
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 [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 60255.96 nM (pChEMBL 4.21999979019165)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 508.54, ALogP 5.02, HBA 9, HBD 2, PSA 124.4, QED 0.3
Compound (SMILES): CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: XIQVNETUBQGFHX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.49, ALogP 3.34, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1
InChIKey: ATCGGEJZONJOCL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
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): Nc1ccc(C2(c3ccc(N)cc3)c3ccccc3-c3ccccc32)cc1
InChIKey: KIFDSGGWDIVQGN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Agonists of the MOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID2133]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 348.45, ALogP 5.21, HBA 2, HBD 2, PSA 52.04, QED 0.43
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2
InChIKey: ZIBMATWHOAGNTR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B after 10 mins
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 270.27, ALogP 0.12, HBA 5, HBD 4, PSA 115.73, QED 0.57
Compound (SMILES): COC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: POOPPNNSPMKABZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [Sar9,Met(O2)11]-SP binding to human Tachykinin receptor 1 (NK1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.44, ALogP 3.72, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(CN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2
InChIKey: KPZQRBACZSLMPH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: DRUGMATRIX: Histamine H1, Central radioligand binding (ligand: [3H] Pyrilamine)
Measurement: IC50 = 14791 nM (pChEMBL 4.829999923706055)
Descriptors: MW 520.72, ALogP 4.21, HBA 8, HBD 1, PSA 68.2, QED 0.63