lovingscience/chembl-v37-raw-activities huggingface dataset:
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: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: The compound was evaluated for antagonist activity against recombinant human P2X purinoceptor 4 (P2X4)
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of wild type human RAD51 expressed in Escherichia coli BL21-DE3 using 100 bp ssDNA probe as substrate assessed as prevention of D-loop formation preincubated for 5 mins followed by plasmid DNA addition and measured after 15 mins by agarose gel electrophoresis method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 454.53, ALogP 3.82, HBA 8, HBD 2, PSA 133.46, QED 0.29
Compound (SMILES): CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: PAEBIVWUMLRPSK-IDTAVKCVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of P2Y12 (unknown origin)
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 776.37, ALogP 2.85, HBA 15, HBD 7, PSA 255.91, QED 0.05
Compound (SMILES): CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: PLVWMBFPIAQRHK-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin) assessed as inhibition constant using Z-RR-AMC as fluorogenic substrate by fluorescence based microplate analysis
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R transfected in CHO-K1 cells preincubated for 30 mins followed by alpha,beta-meATP addition by fluorescence based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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: 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 = 14125.4 nM (pChEMBL 4.849999904632568)
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 Y203F mutant strain P2Y1 receptor expressed in COS-7 cells is determined using [3H]MRS2279 as radioligand
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
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: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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 alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6HIV9
Assay: Binding affinity for Retinoic acid receptor alpha was determined by competing with 3[H]-ATRA
Measurement: Ki = 1399 nM (pChEMBL 5.849999904632568)
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 alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6HIV9
Assay: Binding affinity for Retinoic acid receptor alpha was determined by competing with 3[H]-ATRA
Measurement: Ki = 5650 nM (pChEMBL 5.25)
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 alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6HIV9
Assay: Binding affinity for Retinoic acid receptor alpha was determined by competing with 3[H]-ATRA
Measurement: Ki = 3410 nM (pChEMBL 5.46999979019165)
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 alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6HIV9
Assay: Binding affinity for Retinoic acid receptor alpha 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 alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6HIV9
Assay: Binding affinity for Retinoic acid receptor alpha was determined by competing with 3[H]-ATRA
Measurement: Ki = 2569 nM (pChEMBL 5.590000152587891)
Descriptors: MW 434.55, ALogP 7.35, HBA 3, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): CCn1nnc(C2=CCCN(C)C2)n1
InChIKey: RNMOMKCRCIRYCZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human muscarinic M2 receptor expressed in CHO cells after 30 mins by GTPgamma35S binding assay
Measurement: EC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 193.25, ALogP 0.41, HBA 5, HBD 0, PSA 46.84, QED 0.68
Compound (SMILES): CSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)C
InChIKey: BCRUIWHBJPICOM-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 0.353 nM (pChEMBL 9.449999809265137)
Descriptors: MW 296.78, ALogP 2.85, HBA 5, HBD 0, PSA 51.02, QED 0.8
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: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
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 alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6HIV9
Assay: Binding affinity for Retinoic acid receptor alpha was determined by competing with 3[H]-ATRA
Measurement: Ki = 8788 nM (pChEMBL 5.059999942779541)
Descriptors: MW 436.51, ALogP 7.4, HBA 2, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): COc1ccc(-c2nc(SC)n(C(=O)N(C)C)n2)cc1
InChIKey: RMOMJDZNOXKMFY-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 15.88 nM (pChEMBL 7.800000190734863)
Descriptors: MW 292.36, ALogP 2.21, HBA 6, HBD 0, PSA 60.25, QED 0.81
Compound (SMILES): C=CCn1ncc(C2CCCNC2)n1
InChIKey: WUDWCZHMLGCBCZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity for muscarinic M1 receptor by displacing [3H]pirenzepine binding on rat brain homogenate.
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
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 alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6HIV9
Assay: Binding affinity for Retinoic acid receptor alpha was determined by competing with 3[H]-ATRA
Measurement: Ki > 1000 nM (pChEMBL 6)
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 alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6HIV9
Assay: Binding affinity for Retinoic acid receptor alpha was determined by competing with 3[H]-ATRA
Measurement: Ki = 3726 nM (pChEMBL 5.429999828338623)
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 alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6HIV9
Assay: Binding affinity for Retinoic acid receptor alpha was determined by competing with 3[H]-ATRA
Measurement: Ki = 2481 nM (pChEMBL 5.610000133514404)
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 alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6HIV9
Assay: Binding affinity for Retinoic acid receptor alpha was determined by competing with 3[H]-ATRA
Measurement: Ki = 3442 nM (pChEMBL 5.460000038146973)
Descriptors: MW 452.54, ALogP 7.65, HBA 3, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): CCCCCCSc1nc(-c2ccc(C)cc2)nn1C(=O)N(C)C
InChIKey: WNOVRIVBMAIXOK-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 882.35 nM (pChEMBL 6.050000190734863)
Descriptors: MW 346.5, ALogP 4.46, HBA 5, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): CN(C(=O)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F)c1ccccc1
InChIKey: LOFGEQLLLVJCDY-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Compound was tested to inhibit pancreatic lipase (PL)
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 alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6HIV9
Assay: Binding affinity for Retinoic acid receptor alpha 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 alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6HIV9
Assay: Binding affinity for Retinoic acid receptor alpha was determined by competing with 3[H]-ATRA
Measurement: Ki > 10000 nM (pChEMBL 5)
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 alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6HIV9
Assay: Binding affinity for Retinoic acid receptor alpha 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 alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6HIV9
Assay: Binding affinity for Retinoic acid receptor alpha was determined by competing with 3[H]-ATRA
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 424.56, ALogP 7.38, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): CSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N1CCOCC1
InChIKey: RYFCBDFLNUZBGB-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 35.29 nM (pChEMBL 7.449999809265137)
Descriptors: MW 338.82, ALogP 2.62, HBA 6, HBD 0, PSA 60.25, QED 0.79
Compound (SMILES): CSc1nc(/C=C/c2ccccc2)nn1C(=O)N(C)C
InChIKey: ISTWOSNIZSCOAJ-MDZDMXLPSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 882.35 nM (pChEMBL 6.050000190734863)
Descriptors: MW 288.38, ALogP 2.7, HBA 5, HBD 0, PSA 51.02, QED 0.81
Compound (SMILES): O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC1CC1
InChIKey: XWIIHZHUZCWNLW-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 3.53 nM (pChEMBL 8.449999809265137)
Descriptors: MW 376.91, ALogP 4.55, HBA 5, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): CSc1nc(-c2ccc(C)cc2)nn1C(=O)N1CCOCC1
InChIKey: QGITUXRHOBMGQP-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 70.59 nM (pChEMBL 7.150000095367432)
Descriptors: MW 318.4, ALogP 2.28, HBA 6, HBD 0, PSA 60.25, QED 0.8
Compound (SMILES): CCCCCCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N1CCOCC1
InChIKey: OIAPASORPDZQIX-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 882.35 nM (pChEMBL 6.050000190734863)
Descriptors: MW 408.96, ALogP 4.57, HBA 6, HBD 0, PSA 60.25, QED 0.5
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: The compound was evaluated for antagonist activity against recombinant human receptor P2X purinoceptor 2 (P2X2 )
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against recombinant human P2X purinoceptor 3 (P2X3 )
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: The compound was evaluated for antagonist activity against recombinant rat P2X purinoceptor 3 (P2X3) at 10 uM, expressed in Xenopus oocytes
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 658.42, ALogP 0.29, HBA 16, HBD 8, PSA 305.15, QED 0.06
Compound (SMILES): O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F
InChIKey: GTBUYLWBDILEPY-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 7.06 nM (pChEMBL 8.149999618530273)
Descriptors: MW 404.85, ALogP 4.71, HBA 5, HBD 0, PSA 51.02, QED 0.7
Compound (SMILES): CSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N1CCCCC1
InChIKey: PBUOZLNZOBWRDT-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 336.85, ALogP 3.77, HBA 5, HBD 0, PSA 51.02, QED 0.78
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 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 505.21, ALogP -1.52, HBA 13, HBD 7, PSA 269.9, QED 0.2
Compound (SMILES): O=C(N1CCOCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F
InChIKey: AZPOPHJZULEYCZ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 158.82 nM (pChEMBL 6.800000190734863)
Descriptors: MW 406.82, ALogP 3.55, HBA 6, HBD 0, PSA 60.25, QED 0.73
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 wild type reverse transcriptase p66/p51 expressed in Escherichia coli assessed as incorporation of drug to DNA by gel electrophoresis
Measurement: Kd = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 491.18, ALogP -0.6, HBA 13, HBD 6, PSA 258.9, QED 0.25
Compound (SMILES): CCSc1nc(-c2ccc(OC)cc2)nn1C(=O)N1CCOCC1
InChIKey: NYMPNIWEHHDXQA-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 158.82 nM (pChEMBL 6.800000190734863)
Descriptors: MW 348.43, ALogP 2.37, HBA 7, HBD 0, PSA 69.48, QED 0.79
Compound (SMILES): COc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIKey: MKRGNKRNZLHINT-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant sPLA2-V at 1 uM
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
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: 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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 463.45, ALogP 0.81, HBA 11, HBD 5, PSA 186.07, QED 0.14
Compound (SMILES): CCn1nnc(C2=CCCNC2)n1
InChIKey: KWCDFRUNFDIIQT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: In vitro ability to contract isolated guinea pig ileum was used to estimate M3 agonist effect
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 179.23, ALogP 0.07, HBA 5, HBD 1, PSA 55.63, QED 0.7
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 ATP as substrate after 30 mins by capillary electrophoresis method
Measurement: Ki = 23700 nM (pChEMBL 4.619999885559082)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity against recombinant human P2X purinoceptor 1 (P2X1 )
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
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: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: The compound was evaluated for antagonist activity against recombinant rat P2X purinoceptor 3 (P2X3) at 3 uM, expressed in Xenopus oocytes
Measurement: EC50 = 9200 nM (pChEMBL 5.039999961853027)
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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity against recombinant human P2X purinoceptor 1 (P2X1 )
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
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(Cl)n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
InChIKey: PBDJUADDYHDIFK-UHFFFAOYSA-L
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 637.44, ALogP 3.52, HBA 12, HBD 5, PSA 231.63, QED 0.13
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 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [125I]- RTI -55 binding at the Serotonin transporter sites on HEK-hSERT cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of DHT binding to human androgen receptor expressed in baculovirus SF-12 cells
Measurement: Ki = 1456 nM (pChEMBL 5.840000152587891)
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 alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6HIV9
Assay: Binding affinity for Retinoic acid receptor alpha was determined by competing with 3[H]-ATRA
Measurement: Ki = 3671 nM (pChEMBL 5.429999828338623)
Descriptors: MW 414.52, ALogP 6.98, HBA 3, HBD 1, PSA 59.67, QED 0.26
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCCCN21
InChIKey: HIQMOURJGWXAGS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Compound was tested for inhibition of [3H]citalopram binding at the serotonin transporter in rat fore brain membranes
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 312.8, ALogP 3.39, HBA 3, HBD 1, PSA 35.83, QED 0.88
Compound (SMILES): OC1(c2ccc3ccccc3c2)c2ccc3ccccc3c2C2=NCCN21
InChIKey: AYESQVUVFADUMC-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 = 5.2 nM (pChEMBL 8.279999732971191)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human Norepinephrine transporter expressed in HEK cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [125I]- RTI -55 binding at the Serotonin transporter sites on HEK-hSERT cells
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [125I]- RTI -55 binding at the Serotonin transporter sites on HEK-hSERT cells
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Compound was tested for inhibition of [3H]citalopram binding at the serotonin transporter in rat fore brain membranes
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human Norepinephrine transporter expressed in HEK cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 302.74, ALogP 2.75, HBA 3, HBD 1, PSA 35.83, QED 0.88
Compound (SMILES): CSc1nc(-c2ccc(OC(F)(F)F)cc2)nn1C(=O)N(C)C
InChIKey: FBOHEFQKBNWFPO-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 346.33, ALogP 3.1, HBA 6, HBD 0, PSA 60.25, QED 0.8
Compound (SMILES): OC1(c2ccccc2)c2ccccc2C2=NCCN21
InChIKey: AYCFVKGYERYDRT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]- RTI-55 from Serotonin transporter expressed in HEK cells
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 250.3, ALogP 1.96, HBA 3, HBD 1, PSA 35.83, QED 0.84
Compound (SMILES): CSc1nc(-c2ccc(-c3ccccc3)cc2)nn1C(=O)N(C)C
InChIKey: YKUXAAJJGAYTRC-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 26.47 nM (pChEMBL 7.579999923706055)
Descriptors: MW 338.44, ALogP 3.86, HBA 5, HBD 0, PSA 51.02, QED 0.68
Compound (SMILES): Cc1ccc(-c2nc(SCC(F)(F)F)n(C(=O)N(C)C)n2)cc1
InChIKey: MYAOJPWDGLEXIZ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 10.59 nM (pChEMBL 7.96999979019165)
Descriptors: MW 344.36, ALogP 3.44, HBA 5, HBD 0, PSA 51.02, QED 0.8
Compound (SMILES): CCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)C
InChIKey: HELKFUZDNOHCMJ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 3.71 nM (pChEMBL 8.430000305175781)
Descriptors: MW 310.81, ALogP 3.24, HBA 5, HBD 0, PSA 51.02, QED 0.82
Compound (SMILES): CCCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)C
InChIKey: PSJHEFSSEIFFSU-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 324.84, ALogP 3.63, HBA 5, HBD 0, PSA 51.02, QED 0.81
Compound (SMILES): CSc1nc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)N(C)C
InChIKey: PUBHZTNJRAPIMN-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 330.34, ALogP 3.22, HBA 5, HBD 0, PSA 51.02, QED 0.79
Compound (SMILES): CCOc1nn(-c2cccc(OCc3ccccc3)c2)c(=O)o1
InChIKey: GUZKBNUSIOHJIR-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Compound was tested to inhibit pancreatic lipase (PL)
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: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Compound was tested to inhibit pancreatic lipase (PL)
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Compound was tested to inhibit pancreatic lipase (PL)
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): CSc1nc(-c2ccc(C)cc2)nn1C(=O)N(C)C
InChIKey: BTBHHMNHCCVBKZ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 276.37, ALogP 2.51, HBA 5, HBD 0, PSA 51.02, QED 0.79
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1)Oc1ccc(F)cc1-3
InChIKey: QCRMHUMUIWUQMT-QRVIBDJDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of DHT binding to human androgen receptor expressed in baculovirus SF-12 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
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: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using Z-VVR-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 = 406 nM (pChEMBL 6.389999866485596)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of DHT binding to human androgen receptor expressed in baculovirus SF-12 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
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-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity towards rat clonal Alpha-1D adrenergic receptor
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
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: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human melatonin receptor type 1A, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
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: Inhibitory concentration against human 5-HT2A receptor in BEK cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 363.8, ALogP 5.76, HBA 4, HBD 2, PSA 62.58, QED 0.49
Compound (SMILES): CCn1nc(-c2cccnc2)c2ccccc2c1=O
InChIKey: SSNUPBSCHCYXHG-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested in vitro against TXA2 synthetase inhibitory activity in rat whole blood
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 251.29, ALogP 2.48, HBA 4, HBD 0, PSA 47.78, QED 0.7
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity against RAR beta receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki = 3927 nM (pChEMBL 5.409999847412109)
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: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
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(-c2ccco2)cc(C(C)C)c1OCC(F)F
InChIKey: IIGXFBSZCFYBHM-JCBBLABWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro agonistic activity against PPAR gamma along with 100 nM BRL-49653
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 416.46, ALogP 6.7, HBA 3, HBD 1, PSA 59.67, QED 0.36
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity against RAR beta receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki = 2112 nM (pChEMBL 5.670000076293945)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity against RAR beta receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki = 6008 nM (pChEMBL 5.21999979019165)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity against RAR beta receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki = 4623 nM (pChEMBL 5.329999923706055)
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: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as calcium elevation by fura2/AM assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
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 H121A receptor variant (mutant CCR2 receptor) using radioligand [125I]MCP-1 in HEK 293 cells
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
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: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity against RAR beta receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki = 5325 nM (pChEMBL 5.269999980926514)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity against RAR beta receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki = 3597 nM (pChEMBL 5.440000057220459)
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 H121F receptor variant (mutant CCR2 receptor) using radioligand [125I]MCP-1 in HEK 293 cells
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
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: Irreversible inhibition of human aromatase extracted from placental microsomes
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was tested for in vitro inhibitory activity against plasmin
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity against RAR beta receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki = 1956 nM (pChEMBL 5.710000038146973)
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 H121A receptor variant (mutant CCR2 receptor) using radioligand [125I]MCP-1 in HEK 293 cells
Measurement: Ki = 2570.4 nM (pChEMBL 5.590000152587891)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity against RAR beta receptor using [3H]ATRA as radioligand 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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity against RAR beta receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki = 2612 nM (pChEMBL 5.579999923706055)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity against RAR beta receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki = 2270 nM (pChEMBL 5.639999866485596)
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 human AChE by Ellmans test
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity against RAR beta receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki = 1984 nM (pChEMBL 5.699999809265137)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity against RAR beta 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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity against RAR beta receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki = 2112 nM (pChEMBL 5.670000076293945)
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: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
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 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: The compound was evaluated for antagonist activity against P2X purinoceptor 7 (P2X7) in rat parotid acinar cells
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 454.53, ALogP 3.82, HBA 8, HBD 2, PSA 133.46, QED 0.29
Compound (SMILES): CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: PAEBIVWUMLRPSK-IDTAVKCVSA-N
Target: P2Y purinoceptor 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPV8
Assay: Ca++ flux assay: Compounds were assayed for their agonist activity on P2Y13 GPCR transfected cells using a Ca++ flux assay (associated to fluorescent dye detection) with the Reference Compound as positive reference. Two cell lines, 1321N1-P2Y13 stably expressing human P2Y13 receptor, and 1321N1 parental cell line as control, were used in this assay. 1321N1 Parental and 1321N1 P2Y13 were seeded into T25 flasks at 3 million cells per flask, respectively. Cells were incubated at 37 degrees Celsius in 5% CO2 overnight. The day after, cells were transfected with Gqi5 protein using Fugene transfection reagent (Roche's Fugene Reagent).After 24 hours of transfection, cells were collected from flasks and seeded in 384-well plates at 8000 cells per well. The assays were carried out 48 hours after Gqi5 transfection.Methods: The Ca++ flux assay was conducted according to the manufacturer's protocol (Molecular Devices FLIPR Calcium 4 Assay kit (R8142). Briefly, cell culture media were aspirated from the wells and replaced with 25 μL of Hank's buffer or PBS buffer. 25 μL of Ca++ dye was added into each assay well. The plate was incubated for 1 hour at 37° C. in 5% CO2. After the incubation, the plate was transferred to FlexStation III (FlexStation III (Molecular Devices)). The compounds were automatically injected into each well.
Measurement: EC50 = 6322 nM (pChEMBL 5.199999809265137)
Descriptors: MW 776.37, ALogP 2.85, HBA 15, HBD 7, PSA 255.91, QED 0.05