lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: PLVWMBFPIAQRHK-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Selectivity interaction (Enzymatic assay) EUB0002134a CTSB
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 482.58, ALogP 2.89, HBA 6, HBD 3, PSA 126.49, QED 0.38
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]2OC3(O[C@H]21)C([N+](=O)[O-])=CC([N+](=O)[O-])C=C3[N+](=O)[O-]
InChIKey: TXMXHIVKIUHZFM-YKWNPASPSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4R transfected in HEK293 cells preincubated for 30 mins followed by CTP addition by fluorescence based assay
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 718.27, ALogP -0.89, HBA 20, HBD 5, PSA 386.55, QED 0.11
Compound (SMILES): Cc1nc(/N=N/c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: CMVLDSZYDWJTCG-QZQOTICOSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 606.44, ALogP 2.49, HBA 13, HBD 5, PSA 293.55, QED 0.06
Compound (SMILES): CNc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1
InChIKey: CCPLITQNIFLYQB-XLPZGREQSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition concentration required against human Y273A mutant strain P2Y1 receptor expressed in COS-7 cells is determined using [3H]-MRS2279 as radioligand
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 425.23, ALogP -0.26, HBA 10, HBD 5, PSA 198.38, QED 0.36
Compound (SMILES): NCCc1cc(O)c(O)cc1O
InChIKey: DIVDFFZHCJEHGG-UHFFFAOYSA-N
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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 169.18, ALogP 0.3, HBA 4, HBD 4, PSA 86.71, QED 0.38
Compound (SMILES): CCCOc1c(C2=C(/C=C/C(C)=C/C(=O)O)CCC2)cc(C(C)C)cc1C(C)C
InChIKey: AEXZEXFZLVOUCR-OTIKAVQOSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for Retinoic acid receptor beta was determined by competing with 3[H]-ATRA
Measurement: Ki = 5623 nM (pChEMBL 5.25)
Descriptors: MW 396.57, ALogP 7.25, HBA 2, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): CCc1cc(-c2ccsc2/C=C/C(C)=C/C(=O)O)c(OCC(F)F)c(C(C)(C)C)c1
InChIKey: SXJBYONOKQVXIJ-XHBXSBNISA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for Retinoic acid receptor beta was determined by competing with 3[H]-ATRA
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 434.55, ALogP 6.96, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): CC(/C=C/c1sccc1-c1cc(C(C)C)cc(C(C)C)c1OCCCF)=C\C(=O)O
InChIKey: APFANXIWFMCXJQ-OZOLYBCPSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for Retinoic acid receptor beta was determined by competing with 3[H]-ATRA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.59, ALogP 7.44, HBA 3, HBD 1, PSA 46.53, QED 0.24
Compound (SMILES): CCc1cc(-c2ccsc2/C=C/C(C)=C/C(=O)O)c(OCCCF)c(C(C)(C)C)c1
InChIKey: CRBSWWGXRMKHJV-PICNROBXSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for Retinoic acid receptor beta was determined by competing with 3[H]-ATRA
Measurement: Ki = 8064 nM (pChEMBL 5.090000152587891)
Descriptors: MW 430.59, ALogP 7.06, HBA 3, HBD 1, PSA 46.53, QED 0.26
Compound (SMILES): CC(/C=C/c1sccc1-c1cc(C(C)C)cc(C(C)C)c1OCC(F)F)=C\C(=O)O
InChIKey: BWVWYJNVUWUHAQ-XDHFRCMDSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for Retinoic acid receptor beta was determined by competing with 3[H]-ATRA
Measurement: Ki = 4064 nM (pChEMBL 5.389999866485596)
Descriptors: MW 434.55, ALogP 7.35, HBA 3, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): Cc1cc(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1.[Na+]
InChIKey: RRETZLLHOMHNNB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 436.49, ALogP 3.96, HBA 6, HBD 3, PSA 126.56, QED 0.33
Compound (SMILES): CC(/C=C/C1=C(c2cc(C(C)C)cc(C(C)C)c2OCC(F)(F)F)CCC1)=C\C(=O)O
InChIKey: RVXMOCIUWSHBTG-BSDMPFPKSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for Retinoic acid receptor beta was determined by competing with 3[H]-ATRA
Measurement: Ki = 4742 nM (pChEMBL 5.320000171661377)
Descriptors: MW 436.51, ALogP 7.4, HBA 2, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): C=CCn1ncc(C2CCCNC2)n1
InChIKey: WUDWCZHMLGCBCZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: M1 agonist activity estimated by rat superior cervical ganglion depolarization
Measurement: EC50 > 3400 nM (pChEMBL 5.468999862670898)
Descriptors: MW 192.27, ALogP 0.93, HBA 4, HBD 1, PSA 42.74, QED 0.72
Compound (SMILES): CC(/C=C/c1ccccc1-c1cc(C(C)C)cc(C(C)C)c1OCC(F)F)=C\C(=O)O
InChIKey: CYIQJMUSSBGDPA-RJXLRZCOSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for Retinoic acid receptor beta was determined by competing with 3[H]-ATRA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.52, ALogP 7.29, HBA 2, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): CC(/C=C/C1=C(c2cc(C(C)C)cc(C(C)C)c2OCC(F)F)CCC1)=C\C(=O)O
InChIKey: ASAHJGAFFOJUCI-BSDMPFPKSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for Retinoic acid receptor beta was determined by competing with 3[H]-ATRA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 418.52, ALogP 7.1, HBA 2, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): CC(/C=C/C1=C(c2cc(C(C)C)cc(C(C)C)c2OCCCF)CCC1)=C\C(=O)O
InChIKey: HCXVTFDYDVOCPY-XJZNFUNPSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for Retinoic acid receptor beta was determined by competing with 3[H]-ATRA
Measurement: Ki = 8269 nM (pChEMBL 5.079999923706055)
Descriptors: MW 414.56, ALogP 7.2, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): CC(/C=C/c1sccc1-c1cc(C(C)C)cc(C(C)C)c1OCC(F)(F)F)=C\C(=O)O
InChIKey: XMMBYJXSOLEASQ-XDHFRCMDSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for Retinoic acid receptor beta was determined by competing with 3[H]-ATRA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.54, ALogP 7.65, HBA 3, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): CN(C(=O)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F)c1ccccc1
InChIKey: LOFGEQLLLVJCDY-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Compound was tested to inhibit lipoprotein lipase (LPL)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 426.85, ALogP 5.36, HBA 5, HBD 0, PSA 51.02, QED 0.53
Compound (SMILES): CC(/C=C/c1ccccc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCCCF)=C\C(=O)O
InChIKey: BIYAHXVUPFJGKI-SGCNCOIJSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for Retinoic acid receptor beta was determined by competing with 3[H]-ATRA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.61, ALogP 7.73, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): CC(/C=C/c1ccncc1-c1cc(C(C)C)cc(C(C)C)c1OCC(F)(F)F)=C\C(=O)O
InChIKey: IJKIEQVMZRPXJB-HKHMFKSASA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for Retinoic acid receptor beta was determined by competing with 3[H]-ATRA
Measurement: Ki = 2056 nM (pChEMBL 5.690000057220459)
Descriptors: MW 447.5, ALogP 6.98, HBA 3, HBD 1, PSA 59.42, QED 0.35
Compound (SMILES): CC(/C=C/c1sccc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCCC(F)F)=C\C(=O)O
InChIKey: DCMLUNATSBWZJQ-PICNROBXSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for Retinoic acid receptor beta was determined by competing with 3[H]-ATRA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 476.63, ALogP 8.09, HBA 3, HBD 1, PSA 46.53, QED 0.31
Compound (SMILES): CC(/C=C/c1ccccc1-c1cc(C(C)C)cc(C(C)C)c1OCCCF)=C\C(=O)O
InChIKey: KWICUVGFGSNCGA-POQLEOJZSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for Retinoic acid receptor beta was determined by competing with 3[H]-ATRA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 424.56, ALogP 7.38, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: YOAHKNVSNCMZGQ-XPWFQUROSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against recombinant human P2X purinoceptor 3 (P2X3 )
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 836.39, ALogP -2.45, HBA 25, HBD 10, PSA 433.97, QED 0.06
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1OC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: MUYAADFIZYSSNL-WGQQHEPDSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity against recombinant human P2X purinoceptor 4 (P2X4)
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 687.39, ALogP 1.9, HBA 15, HBD 6, PSA 285.2, QED 0.1
Compound (SMILES): Nc1ccc(CCSc2nc(N)c3ncn([C@@H]4O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]4O)c3n2)cc1
InChIKey: IAEUEMYQURUPGA-LSCFUAHRSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity against recombinant rat P2X purinoceptor 4 (P2X4) at 3 uM, expressed in Xenopus oocytes
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 658.42, ALogP 0.29, HBA 16, HBD 8, PSA 305.15, QED 0.06
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: CAWZRIXWFRFUQB-IOSLPCCCSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against recombinant human P2X purinoceptor 3 (P2X3 )
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 505.21, ALogP -1.52, HBA 13, HBD 7, PSA 269.9, QED 0.2
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIKey: SUYVUBYJARFZHO-RRKCRQDMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 reverse transcriptase
Measurement: Kd = 3200 nM (pChEMBL 5.5)
Descriptors: MW 491.18, ALogP -0.6, HBA 13, HBD 6, PSA 258.9, QED 0.25
Compound (SMILES): COc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIKey: MKRGNKRNZLHINT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibition against human full length PARP protein
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 267.29, ALogP 2.34, HBA 3, HBD 2, PSA 81, QED 0.76
Compound (SMILES): CCCCCCSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: MSDFWMVEFNRURX-SDBHATRESA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonistic activity for P2Y purinoceptor 1 of turkey erythrocyte membranes
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 463.45, ALogP 0.81, HBA 11, HBD 5, PSA 186.07, QED 0.14
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive-inhibition of recombinant human N-terminal His-tagged soluble NPP1 (Val191 to Leu591 residues) expressed in mouse NSO cells using p-Nph-5'-TMP as substrate after 15 mins by capillary electrophoresis method
Measurement: Ki = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: XNOBOKJVOTYSJV-KQYNXXCUSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against recombinant rat receptor P2X purinoceptor 2 (P2X2) at 10 uM, expressed in Xenopus oocytes
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 553.28, ALogP -0.91, HBA 15, HBD 7, PSA 279.13, QED 0.11
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: UFZTZBNSLXELAL-IOSLPCCCSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 505.21, ALogP -1.52, HBA 13, HBD 7, PSA 269.9, QED 0.2
Compound (SMILES): COc1cccc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c12
InChIKey: GZGLPBNOIFLLRE-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 366.4, ALogP 3.01, HBA 7, HBD 1, PSA 84.42, QED 0.71
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)S)[C@@H](O)[C@H]1O
InChIKey: HCIKUKNAJRJFOW-KQYNXXCUSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against recombinant rat receptor P2X purinoceptor 2 (P2X2) at 10 uM, expressed in Xenopus oocytes
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 443.27, ALogP -0.81, HBA 12, HBD 6, PSA 212.37, QED 0.24
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccccc4S(=O)(=O)[O-])n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].[Na+]
InChIKey: KIRKGWILHWJIMS-UHFFFAOYSA-K
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity against rat P2X4 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 774.17, ALogP 3.85, HBA 15, HBD 7, PSA 298.03, QED 0.08
Compound (SMILES): OC1(c2ccc3ccccc3c2)c2ccccc2C2=NCCN21
InChIKey: RKCUTIXVCFBEGE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [125I]- RTI -55 binding at the Norepinephrine transporter sites on HEK-hNET cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 300.36, ALogP 3.11, HBA 3, HBD 1, PSA 35.83, QED 0.75
Compound (SMILES): CC[C@@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1)Oc1c(F)cccc1-3
InChIKey: RTLRJRHSVSOAFD-HMAPJEAMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of Dexamethasone binding to human glucocorticoid receptor expressed in baculovirus SF-12 cells
Measurement: Ki = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 383.47, ALogP 6.99, HBA 2, HBD 1, PSA 21.26, QED 0.49
Compound (SMILES): CC(/C=C/c1ccoc1-c1cc(C(C)C)cc(C(C)C)c1OCCCF)=C\C(=O)O
InChIKey: DYOYTHHXUKCMEU-OZOLYBCPSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for Retinoic acid receptor beta was determined by competing with 3[H]-ATRA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.52, ALogP 6.98, HBA 3, HBD 1, PSA 59.67, QED 0.26
Compound (SMILES): OC1(c2ccc3ccccc3c2)c2ccc3ccccc3c2C2=NCCN21
InChIKey: AYESQVUVFADUMC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 350.42, ALogP 4.26, HBA 3, HBD 1, PSA 35.83, QED 0.56
Compound (SMILES): Clc1ccc(C2c3ccccc3C3=NCCN32)cc1
InChIKey: ZRGPKZSODCXXDH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake in HEK cells expressing human dopamine transporter (hDAT)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 268.75, ALogP 3.51, HBA 2, HBD 0, PSA 15.6, QED 0.77
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccc3ccccc3c2C2=NCCCN21
InChIKey: ADCPRYKGPAHETD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [125I]- RTI -55 binding at the Norepinephrine transporter sites on HEK-hNET cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 348.83, ALogP 4.15, HBA 3, HBD 1, PSA 35.83, QED 0.72
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccc3ccccc3c2C2=NCCN21
InChIKey: GYTGCOARTYXPAX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [125I]- RTI -55 binding at the Norepinephrine transporter sites on HEK-hNET cells
Measurement: Ki = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 334.81, ALogP 3.76, HBA 3, HBD 1, PSA 35.83, QED 0.74
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCCN21
InChIKey: ZGLAJTSGABGHND-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 from Dopamine Transporter of rat striatal membrane
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 298.77, ALogP 3, HBA 3, HBD 1, PSA 35.83, QED 0.88
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2cccc(F)c2C2=NCCN21
InChIKey: AAADQEFQWNJHOZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake in HEK cells expressing human dopamine transporter (hDAT)
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 302.74, ALogP 2.75, HBA 3, HBD 1, PSA 35.83, QED 0.88
Compound (SMILES): OC1(c2ccccc2)c2ccccc2C2=NCCN21
InChIKey: AYCFVKGYERYDRT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human Norepinephrine transporter expressed in HEK cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 250.3, ALogP 1.96, HBA 3, HBD 1, PSA 35.83, QED 0.84
Compound (SMILES): CCOc1nn(-c2cccc(OCc3ccccc3)c2)c(=O)o1
InChIKey: GUZKBNUSIOHJIR-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Compound was tested to inhibit lipoprotein lipase (LPL)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.32, ALogP 2.8, HBA 6, HBD 0, PSA 66.49, QED 0.7
Compound (SMILES): COc1nn(-c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c(=O)o1
InChIKey: QPUXQWSDBKIGCJ-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Compound was tested to inhibit lipoprotein lipase (LPL)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 367.41, ALogP 3.38, HBA 6, HBD 1, PSA 86.36, QED 0.76
Compound (SMILES): CSc1nc(-c2ccc(OC(F)(F)F)cc2)nn1C(=O)N(C)c1ccccc1
InChIKey: RKKAABIABTWSCU-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Compound was tested to inhibit lipoprotein lipase (LPL)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.4, ALogP 4.67, HBA 6, HBD 0, PSA 60.25, QED 0.59
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1)Oc1ccc(F)cc1-3
InChIKey: QCRMHUMUIWUQMT-QRVIBDJDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of Dexamethasone binding to human glucocorticoid receptor expressed in baculovirus SF-12 cells
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 383.47, ALogP 6.99, HBA 2, HBD 1, PSA 21.26, QED 0.49
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccc(F)cc2F)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIKey: LNRUTWQSWUTEMQ-RDGATRHJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-FR-AMC as substrate preincubated for 20 mins followed by pre-activated enzyme addition and measured after 15 mins by fluorescence based microplate reader analysis
Measurement: Ki = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 521.52, ALogP 3.54, HBA 5, HBD 3, PSA 128.52, QED 0.35
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccco1)Oc1ccc(F)cc1-3
InChIKey: DZATYSMEKYVDKI-MTJSOVHGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of Dexamethasone binding to human glucocorticoid receptor expressed in baculovirus SF-12 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 373.43, ALogP 6.58, HBA 3, HBD 1, PSA 34.4, QED 0.52
Compound (SMILES): CS(=O)(=O)Nc1c(O)ccc2c1CCC[C@H]2C1=NCCN1
InChIKey: OQFCXJDXHCDLHX-LLVKDONJSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro agonist potency towards Alpha-1A adrenergic receptor in rat vas deferens
Measurement: EC50 = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 309.39, ALogP 1.19, HBA 5, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: FPPNZSSZRUTDAP-UWFZAAFLSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.41, ALogP 0.49, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): CCCC(=O)NCC1Cc2cccc3ccc(OC)c1c23
InChIKey: UKUFESJWXYHERJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 283.37, ALogP 3.4, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): CC1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2csc3cc(F)ccc23)CC1
InChIKey: SYTKLFTVOOOLQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-HT2A receptor in BEK cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 461.67, ALogP 5.18, HBA 5, HBD 0, PSA 26.79, QED 0.55
Compound (SMILES): Oc1nc2cc(Cl)ccc2c(O)c1-c1ccc(Oc2ccccc2)cc1
InChIKey: PDJGPBAMXFVBLT-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.8, ALogP 5.76, HBA 4, HBD 2, PSA 62.58, QED 0.49
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2ccccc2F)cc(C(C)C)c1OCC(F)F
InChIKey: PHZXUKHBCDQECD-PVINZEOUSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity against RAR gamma receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki = 8764 nM (pChEMBL 5.059999942779541)
Descriptors: MW 444.49, ALogP 7.25, HBA 2, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): COc1ccc(OC)c2c1C(=O)C(Cl)=C(Cl)C2=O
InChIKey: DRGCWMGLVXZPIZ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 287.1, ALogP 2.77, HBA 4, HBD 0, PSA 52.6, QED 0.84
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2cccs2)cc(C(C)C)c1OCC(F)F
InChIKey: DVYKPLHNGRWMAH-JCBBLABWSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity against RAR gamma receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.53, ALogP 7.17, HBA 3, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): CC(/C=C/C(F)=C(/C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)(F)F)=C\C(=O)O
InChIKey: RMHYEVXCHZYYBT-WEMQTCASSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity against RAR gamma receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 456.52, ALogP 7.51, HBA 2, HBD 1, PSA 46.53, QED 0.27
Compound (SMILES): CCCCOc1c(/C(C)=C(F)\C=C\C(C)=C\C(=O)O)cc(C(C)C)cc1C(C)C
InChIKey: ITYAECDCSRCTFW-VPQGWKRMSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity against RAR gamma receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 402.55, ALogP 7.4, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: XCCTYIAWTASOJW-XVFCMESISA-N
Target: UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit (SINGLE PROTEIN), Homo sapiens
UniProt: O15294
Assay: Inhibition of human OGT
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 404.16, ALogP -2.62, HBA 10, HBD 6, PSA 217.84, QED 0.27
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCC3)cc1
InChIKey: XMMOSVPLCMKONF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity of compound (10 uM) towards H121F receptor variant (mutant CCR2 receptor) using radioligand [125I]MCP-1 in HEK 293 cells
Measurement: Ki = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 480.65, ALogP 6.63, HBA 3, HBD 1, PSA 41.57, QED 0.43
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: NECJNLXOJRDELU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 417.48, ALogP 4.47, HBA 3, HBD 1, PSA 56.41, QED 0.48
Compound (SMILES): CCC(C)(C)c1cc(/C(C)=C(F)\C=C\C(C)=C\C(=O)O)c(OCC(F)F)c(C(C)(C)CC)c1
InChIKey: DVQNTOYQYUJEBD-OCNXMBTNSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity against RAR gamma receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.58, ALogP 7.99, HBA 2, HBD 1, PSA 46.53, QED 0.27
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2cccc(F)c2)cc(C(C)C)c1OCC(F)F
InChIKey: PSKQZFWERLNHPW-WBDHESBHSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity against RAR gamma receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 444.49, ALogP 7.25, HBA 2, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): Cc1ccc2c(c1)C1(CCN(CCc3nc(-c4ccccc4)oc3C)CC1)OC(=O)N2
InChIKey: ODNICNWASXKNNQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity of compound (10 uM) towards D284A receptor variant (mutant CCR2 receptor) using radioligand [125I]MCP-1 in HEK 293 cells
Measurement: Ki = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 417.51, ALogP 5.05, HBA 5, HBD 1, PSA 67.6, QED 0.64
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase extracted from placental microsomes using [1beta-3H]androstenedione as substrate after 20 mins by radiometric assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CC1CCCC(C)N1CCCCCN1C(=O)C(c2cccc(C(=N)N)c2)Oc2ccccc21
InChIKey: OQIVOCNUKJDXKR-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Compound was tested for in vitro inhibitory activity against activated protein C
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 448.61, ALogP 4.87, HBA 4, HBD 2, PSA 82.65, QED 0.34
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2cc(F)cc(F)c2)cc(C(C)C)c1OCC(F)F
InChIKey: WPVHQRRTUJTHOM-HSQINHPTSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity against RAR gamma receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 462.48, ALogP 7.39, HBA 2, HBD 1, PSA 46.53, QED 0.24
Compound (SMILES): Cc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)c(C)c1
InChIKey: MRRGKBBDXLJMCV-HXUWFJFHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity of compound (10 uM) towards H121F receptor variant (mutant CCR2 receptor) using radioligand [125I]MCP-1 in HEK 293 cells
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 433.47, ALogP 3.44, HBA 3, HBD 2, PSA 61.44, QED 0.73
Compound (SMILES): CCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)C)cc1C(F)(F)C(F)(F)F
InChIKey: QZNALCLAYUARIR-ZHOIUTETSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Displacement of [3H]ATRA from RAR gamma receptor expressed in CV-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 446.46, ALogP 7.24, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)C)cc(-c2ccccc2)c1OCC(F)F
InChIKey: BAIGWCRSVOZJCQ-SPIHLYAOSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity against RAR gamma receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 426.5, ALogP 7.11, HBA 2, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): CCCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(F)(F)C(F)(F)F)cc1C(C)C
InChIKey: UXAOHICPAFHSTJ-HYFQCHPWSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity against RAR gamma receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.48, ALogP 7.63, HBA 2, HBD 1, PSA 46.53, QED 0.17
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)cc1
InChIKey: NKJRRVBTMYRXRB-GGAORHGYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 379.5, ALogP 4.79, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): CCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(F)(F)C(F)(F)F)cc1C(C)C
InChIKey: CBZASUFZCYJPCI-ZHOIUTETSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity against RAR gamma receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 446.46, ALogP 7.24, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): CCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(F)(F)C(F)(F)F)cc1C(C)C
InChIKey: IXJIVOFEKLAPRC-GNFXPBCZSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity against RAR gamma receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.43, ALogP 6.85, HBA 2, HBD 1, PSA 46.53, QED 0.28
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2ccc(F)cc2)cc(C(C)C)c1OCC(F)F
InChIKey: JMSNTCCDXKQCFG-QIBCAMHUSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity against RAR gamma receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 444.49, ALogP 7.25, HBA 2, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: FMQURVHYTBGYSQ-UHFFFAOYSA-H
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 1031
Compound (SMILES): O=S(=O)([O-])c1cc(N=C=S)ccc1/C=C/c1ccc(N=C=S)cc1S(=O)(=O)[O-].[Na+].[Na+]
InChIKey: GEPAYBXVXXBSKP-SEPHDYHBSA-L
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: The compound was evaluated for inhibition of P2X purinoceptor in PC12 bladder cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 454.53, ALogP 3.82, HBA 8, HBD 2, PSA 133.46, QED 0.29
Compound (SMILES): Cc1nc(/N=N/c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: CMVLDSZYDWJTCG-QZQOTICOSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 606.44, ALogP 2.49, HBA 13, HBD 5, PSA 293.55, QED 0.06
Compound (SMILES): CNc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1
InChIKey: CCPLITQNIFLYQB-XLPZGREQSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition concentration required against human Y273F mutant strain P2Y1 receptor expressed in COS-7 cells is determined using [3H]MRS2279 as radioligand
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 425.23, ALogP -0.26, HBA 10, HBD 5, PSA 198.38, QED 0.36
Compound (SMILES): NCCc1cc(O)c(O)cc1O
InChIKey: DIVDFFZHCJEHGG-UHFFFAOYSA-N
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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 169.18, ALogP 0.3, HBA 4, HBD 4, PSA 86.71, QED 0.38
Compound (SMILES): CCCOc1c(C2=C(/C=C/C(C)=C/C(=O)O)CCC2)cc(C(C)C)cc1C(C)C
InChIKey: AEXZEXFZLVOUCR-OTIKAVQOSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: D3ZWV0
Assay: Binding affinity for Retinoic acid receptor gamma was determined by competing with 3[H]-ATRA
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 396.57, ALogP 7.25, HBA 2, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): CCc1cc(-c2ccsc2/C=C/C(C)=C/C(=O)O)c(OCC(F)F)c(C(C)(C)C)c1
InChIKey: SXJBYONOKQVXIJ-XHBXSBNISA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: D3ZWV0
Assay: Binding affinity for Retinoic acid receptor gamma was determined by competing with 3[H]-ATRA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 434.55, ALogP 6.96, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): CC(/C=C/c1sccc1-c1cc(C(C)C)cc(C(C)C)c1OCCCF)=C\C(=O)O
InChIKey: APFANXIWFMCXJQ-OZOLYBCPSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: D3ZWV0
Assay: Binding affinity for Retinoic acid receptor gamma was determined by competing with 3[H]-ATRA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.59, ALogP 7.44, HBA 3, HBD 1, PSA 46.53, QED 0.24
Compound (SMILES): CCc1cc(-c2ccsc2/C=C/C(C)=C/C(=O)O)c(OCCCF)c(C(C)(C)C)c1
InChIKey: CRBSWWGXRMKHJV-PICNROBXSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: D3ZWV0
Assay: Binding affinity for Retinoic acid receptor gamma was determined by competing with 3[H]-ATRA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.59, ALogP 7.06, HBA 3, HBD 1, PSA 46.53, QED 0.26
Compound (SMILES): CC(/C=C/c1sccc1-c1cc(C(C)C)cc(C(C)C)c1OCC(F)F)=C\C(=O)O
InChIKey: BWVWYJNVUWUHAQ-XDHFRCMDSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: D3ZWV0
Assay: Binding affinity for Retinoic acid receptor gamma was determined by competing with 3[H]-ATRA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 434.55, ALogP 7.35, HBA 3, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): Cc1cc(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1.[Na+]
InChIKey: RRETZLLHOMHNNB-UHFFFAOYSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 436.49, ALogP 3.96, HBA 6, HBD 3, PSA 126.56, QED 0.33
Compound (SMILES): CC(/C=C/C1=C(c2cc(C(C)C)cc(C(C)C)c2OCC(F)(F)F)CCC1)=C\C(=O)O
InChIKey: RVXMOCIUWSHBTG-BSDMPFPKSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: D3ZWV0
Assay: Binding affinity for Retinoic acid receptor gamma was determined by competing with 3[H]-ATRA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 436.51, ALogP 7.4, HBA 2, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): C=CCn1ncc(C2CCCNC2)n1
InChIKey: WUDWCZHMLGCBCZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: M2 agonist activity estimated by depression of isolated guinea pig left atrium
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 192.27, ALogP 0.93, HBA 4, HBD 1, PSA 42.74, QED 0.72
Compound (SMILES): CC(/C=C/c1ccccc1-c1cc(C(C)C)cc(C(C)C)c1OCC(F)F)=C\C(=O)O
InChIKey: CYIQJMUSSBGDPA-RJXLRZCOSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: D3ZWV0
Assay: Binding affinity for Retinoic acid receptor gamma was determined by competing with 3[H]-ATRA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.52, ALogP 7.29, HBA 2, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): CC(/C=C/C1=C(c2cc(C(C)C)cc(C(C)C)c2OCC(F)F)CCC1)=C\C(=O)O
InChIKey: ASAHJGAFFOJUCI-BSDMPFPKSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: D3ZWV0
Assay: Binding affinity for Retinoic acid receptor gamma was determined by competing with 3[H]-ATRA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 418.52, ALogP 7.1, HBA 2, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): CC(/C=C/C1=C(c2cc(C(C)C)cc(C(C)C)c2OCCCF)CCC1)=C\C(=O)O
InChIKey: HCXVTFDYDVOCPY-XJZNFUNPSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: D3ZWV0
Assay: Binding affinity for Retinoic acid receptor gamma was determined by competing with 3[H]-ATRA
Measurement: Ki = 2221 nM (pChEMBL 5.650000095367432)
Descriptors: MW 414.56, ALogP 7.2, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): CC(/C=C/c1sccc1-c1cc(C(C)C)cc(C(C)C)c1OCC(F)(F)F)=C\C(=O)O
InChIKey: XMMBYJXSOLEASQ-XDHFRCMDSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: D3ZWV0
Assay: Binding affinity for Retinoic acid receptor gamma was determined by competing with 3[H]-ATRA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.54, ALogP 7.65, HBA 3, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): CN(C(=O)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F)c1ccccc1
InChIKey: LOFGEQLLLVJCDY-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Compound was tested to inhibit hepatic lipase (HL)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 426.85, ALogP 5.36, HBA 5, HBD 0, PSA 51.02, QED 0.53
Compound (SMILES): CC(/C=C/c1ccccc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCCCF)=C\C(=O)O
InChIKey: BIYAHXVUPFJGKI-SGCNCOIJSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: D3ZWV0
Assay: Binding affinity for Retinoic acid receptor gamma was determined by competing with 3[H]-ATRA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.61, ALogP 7.73, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): CC(/C=C/c1ccncc1-c1cc(C(C)C)cc(C(C)C)c1OCC(F)(F)F)=C\C(=O)O
InChIKey: IJKIEQVMZRPXJB-HKHMFKSASA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: D3ZWV0
Assay: Binding affinity for Retinoic acid receptor gamma was determined by competing with 3[H]-ATRA
Measurement: Ki = 1109 nM (pChEMBL 5.960000038146973)
Descriptors: MW 447.5, ALogP 6.98, HBA 3, HBD 1, PSA 59.42, QED 0.35
Compound (SMILES): CC(/C=C/c1sccc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCCC(F)F)=C\C(=O)O
InChIKey: DCMLUNATSBWZJQ-PICNROBXSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: D3ZWV0
Assay: Binding affinity for Retinoic acid receptor gamma was determined by competing with 3[H]-ATRA
Measurement: Ki = 5409 nM (pChEMBL 5.269999980926514)
Descriptors: MW 476.63, ALogP 8.09, HBA 3, HBD 1, PSA 46.53, QED 0.31
Compound (SMILES): CC(/C=C/c1ccccc1-c1cc(C(C)C)cc(C(C)C)c1OCCCF)=C\C(=O)O
InChIKey: KWICUVGFGSNCGA-POQLEOJZSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: D3ZWV0
Assay: Binding affinity for Retinoic acid receptor gamma was determined by competing with 3[H]-ATRA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 424.56, ALogP 7.38, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: YOAHKNVSNCMZGQ-XPWFQUROSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity against recombinant human P2X purinoceptor 4 (P2X4)
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 836.39, ALogP -2.45, HBA 25, HBD 10, PSA 433.97, QED 0.06
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1OC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: MUYAADFIZYSSNL-WGQQHEPDSA-N
Target: P2X purinoceptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93086
Assay: The compound was evaluated for antagonist activity against recombinant human P2X purinoceptor 5 (P2X5)
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 687.39, ALogP 1.9, HBA 15, HBD 6, PSA 285.2, QED 0.1
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: CAWZRIXWFRFUQB-IOSLPCCCSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity against recombinant rat P2X purinoceptor 4 (P2X4) at 30 uM, expressed in Xenopus oocytes
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 505.21, ALogP -1.52, HBA 13, HBD 7, PSA 269.9, QED 0.2
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIKey: SUYVUBYJARFZHO-RRKCRQDMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 reverse transcriptase M184V mutant assessed as L-3'-azido-NTP incorporation in nascent DNA
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 491.18, ALogP -0.6, HBA 13, HBD 6, PSA 258.9, QED 0.25
Compound (SMILES): COc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIKey: MKRGNKRNZLHINT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by fluid scintillation counting using [adenylated-32P]NAD as substrate
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 267.29, ALogP 2.34, HBA 3, HBD 2, PSA 81, QED 0.76
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive-inhibition of recombinant human N-terminal His-tagged soluble NPP1 (Val191 to Leu591 residues) expressed in mouse NSO cells using p-Nph-5'-AMP as substrate after 30 mins by capillary electrophoresis method
Measurement: Ki = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: XNOBOKJVOTYSJV-KQYNXXCUSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against recombinant human P2X purinoceptor 3 (P2X3 )
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 553.28, ALogP -0.91, HBA 15, HBD 7, PSA 279.13, QED 0.11
Compound (SMILES): COc1cccc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c12
InChIKey: GZGLPBNOIFLLRE-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1-mediated transcriptional activation in human Jurkat cells by luciferase reporter gene assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 366.4, ALogP 3.01, HBA 7, HBD 1, PSA 84.42, QED 0.71
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)S)[C@@H](O)[C@H]1O
InChIKey: HCIKUKNAJRJFOW-KQYNXXCUSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against recombinant human P2X purinoceptor 3 (P2X3 )
Measurement: EC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 443.27, ALogP -0.81, HBA 12, HBD 6, PSA 212.37, QED 0.24
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccccc4S(=O)(=O)[O-])n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].[Na+]
InChIKey: KIRKGWILHWJIMS-UHFFFAOYSA-K
Target: Alpha-(1,6)-fucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYC5
Assay: Inhibition of FucT-8 in human blood platelets
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 774.17, ALogP 3.85, HBA 15, HBD 7, PSA 298.03, QED 0.08