lovingscience/chembl-v37-raw-activities huggingface dataset:
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 RXR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49743
Assay: Binding affinity for Retinoic acid receptor RXR-beta was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 414.56, ALogP 7.2, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): CCCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: IZRCBCKFMRACRK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cyclin-dependent kinase 5
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 368.49, ALogP 3.59, HBA 7, HBD 3, PSA 87.89, QED 0.53
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 RXR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49743
Assay: Binding affinity for Retinoic acid receptor RXR-beta was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 346.5, ALogP 4.46, HBA 5, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): CC[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)c1nc(Cc2ccc(C(F)(F)F)cc2)no1
InChIKey: NCNFOMVSWVEWQY-PMACEKPBSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src SH2 domain
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 570.46, ALogP 3.47, HBA 7, HBD 4, PSA 163.88, QED 0.25
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCOCC1
InChIKey: TZVQRMYLYQNBOA-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 504.63, ALogP 1.63, HBA 7, HBD 3, PSA 126.07, QED 0.26
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCN1CCOCC1
InChIKey: ONIATLXCZWBRKB-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 490.6, ALogP 1.24, HBA 7, HBD 3, PSA 126.07, QED 0.36
Compound (SMILES): CN(C(=O)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F)c1ccccc1
InChIKey: LOFGEQLLLVJCDY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase
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): CSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)c1ccccc1
InChIKey: AKOLSQVNOPLCPO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 358.85, ALogP 4.42, HBA 5, HBD 0, PSA 51.02, QED 0.65
Compound (SMILES): C=CS(=O)(=O)c1cccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+]
InChIKey: ANOULJGZTVOIFB-UHFFFAOYSA-M
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47824
Assay: The compound was evaluated for antagonist activity against P2X purinoceptor 1 (P2X1) from rat vas deferens
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 484.51, ALogP 2.95, HBA 8, HBD 3, PSA 160.7, QED 0.29
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 RXR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49743
Assay: Binding affinity for Retinoic acid receptor RXR-beta was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 452.61, ALogP 7.73, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): NCCc1cc(N)c(O)cc1O
InChIKey: JWELJDPOXNWIRU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Evaluated for the Competitive inhibition of uptake of dopamine transporter
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 168.2, ALogP 0.18, HBA 4, HBD 4, PSA 92.5, QED 0.29
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 RXR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49743
Assay: Binding affinity for Retinoic acid receptor RXR-beta was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 447.5, ALogP 6.98, HBA 3, HBD 1, PSA 59.42, QED 0.35
Compound (SMILES): CCN(CC)CCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)c(Br)s2)c1C(F)(F)F
InChIKey: GFVDOCQPEDCROT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of collagen-induced platelet aggregation
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 598.41, ALogP 6.26, HBA 6, HBD 1, PSA 63.05, QED 0.23
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nc(Cc2ccc(C(F)(F)F)cc2)no1
InChIKey: GMOMHQHJJNLFRM-SVBPBHIXSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src SH2 domain
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 671.57, ALogP 4.78, HBA 7, HBD 5, PSA 179.67, QED 0.12
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 RXR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49743
Assay: Binding affinity for Retinoic acid receptor RXR-beta was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 476.63, ALogP 8.09, HBA 3, HBD 1, PSA 46.53, QED 0.31
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(N3CCC(O)C3)nc21
InChIKey: QAZLAITVCWIMJF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cyclin-dependent kinase 5
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 352.44, ALogP 2.59, HBA 7, HBD 2, PSA 79.1, QED 0.73
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(N(CCO)Cc3ccccc3)nc21
InChIKey: WQDYUEZBAGTCIA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cyclin-dependent kinase 5
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 416.53, ALogP 4.02, HBA 7, HBD 2, PSA 79.1, QED 0.43
Compound (SMILES): CCCCNc1nc(C#CC(C)(O)Cc2ccccc2)nc2c1ncn2C(C)C
InChIKey: AHESLWPETCVNAQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cyclin-dependent kinase 5
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 391.52, ALogP 3.96, HBA 6, HBD 2, PSA 75.86, QED 0.47
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 RXR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49743
Assay: Binding affinity for Retinoic acid receptor RXR-beta was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 23.9 nM (pChEMBL 7.619999885559082)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 288.38, ALogP 2.7, HBA 5, HBD 0, PSA 51.02, QED 0.81
Compound (SMILES): CCCCCCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N1CCCCC1
InChIKey: CHOFSZFLPKTBRW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.98, ALogP 5.72, HBA 5, HBD 0, PSA 51.02, QED 0.44
Compound (SMILES): O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC1CC1
InChIKey: XWIIHZHUZCWNLW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 376.91, ALogP 4.55, HBA 5, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3ccc4ccc(C)nc4c3)c2Cl)cc1
InChIKey: FFLXICKALYZDGU-VIZOYTHASA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK (1.2 nM) to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 591.5, ALogP 5.58, HBA 5, HBD 2, PSA 100.63, QED 0.25
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1ccc(OC)cc1
InChIKey: FRACLEVIDYQZNB-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 511.62, ALogP 3.16, HBA 6, HBD 3, PSA 122.83, QED 0.34
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1cccc(OC)c1
InChIKey: VTIAIZFLWATOKO-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 511.62, ALogP 3.16, HBA 6, HBD 3, PSA 122.83, QED 0.34
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1ccccc1OC
InChIKey: DQCYYWKVEFPNIO-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 511.62, ALogP 3.16, HBA 6, HBD 3, PSA 122.83, QED 0.34
Compound (SMILES): CSc1nc(-c2ccc(C)cc2)nn1C(=O)N1CCOCC1
InChIKey: QGITUXRHOBMGQP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 318.4, ALogP 2.28, HBA 6, HBD 0, PSA 60.25, QED 0.8
Compound (SMILES): COc1ccc(CCNC(=O)C(CC(=O)O)NC(=O)CCCCCCCN=C(N)N)cc1
InChIKey: LVVRYABDHQGPGK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of collagen-induced platelet aggregation
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 449.55, ALogP 0.93, HBA 5, HBD 5, PSA 169.13, QED 0.14
Compound (SMILES): CCCCCCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N1CCOCC1
InChIKey: OIAPASORPDZQIX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.96, ALogP 4.57, HBA 6, HBD 0, PSA 60.25, QED 0.5
Compound (SMILES): CCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)Cc1cccc2ccccc12
InChIKey: XWPMWIRSEUHFET-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 439.56, ALogP 2.51, HBA 4, HBD 3, PSA 104.37, QED 0.47
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCOCCO
InChIKey: ITIYFQNKFLZJTC-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 465.55, ALogP 0.92, HBA 7, HBD 4, PSA 143.06, QED 0.22
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: P2Y purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35811
Assay: The compound was evaluated for antagonist activity against phospholipase C coupled recombinant rat P2Y purinoceptor 4 (P2Y4)
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity against recombinant human P2X purinoceptor 1 (P2X1 )
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47824
Assay: The compound was evaluated for antagonist activity against recombinant rat P2X purinoceptor 1 (P2X1) at 1 uM, expressed in Xenopus oocytes
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 658.42, ALogP 0.29, HBA 16, HBD 8, PSA 305.15, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc3ccccc3c2)no1
InChIKey: BOPDYYROOJKDMG-HJPURHCSSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src SH2 domain
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 538.5, ALogP 3.21, HBA 7, HBD 4, PSA 163.88, QED 0.22
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1ccccn1
InChIKey: JGMRVBHBMAPFGQ-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 482.58, ALogP 2.55, HBA 6, HBD 3, PSA 126.49, QED 0.38
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1cccnc1
InChIKey: CSEQELKKZCIQEX-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 468.55, ALogP 2.5, HBA 6, HBD 3, PSA 126.49, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(N)=O)c1nc(Cc2ccc(C(C)C)cc2)no1
InChIKey: SPHWONUKLUPCHU-GOTSBHOMSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src SH2 domain
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 587.57, ALogP 2.43, HBA 8, HBD 5, PSA 206.97, QED 0.17
Compound (SMILES): O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F
InChIKey: GTBUYLWBDILEPY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase.
Measurement: IC50 = 1000 nM (pChEMBL 6)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
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: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity against phospholipase C coupled rat P2Y purinoceptor 12 (P2Y12)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Agonist activity against phospholipase C coupled human P2Y purinoceptor 11 (P2Y11)
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 491.18, ALogP -0.6, HBA 13, HBD 6, PSA 258.9, QED 0.25
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: SFZKIYLOJIJGLV-UJFIBADZSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 708.88, ALogP 2.58, HBA 8, HBD 6, PSA 183.83, QED 0.07
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCN1CCOCC1
InChIKey: SOPMJELGLOZMNK-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 566.7, ALogP 2.46, HBA 7, HBD 3, PSA 126.07, QED 0.22
Compound (SMILES): CCOC(CNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)OCC
InChIKey: FYNLJGLHDFSIRG-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 493.6, ALogP 2.31, HBA 7, HBD 3, PSA 132.06, QED 0.24
Compound (SMILES): N=C(N)c1cccc(C2Oc3ccccc3N(CCCCCN)C2=O)c1
InChIKey: WPKJUNDVBQJBLS-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 352.44, ALogP 2.57, HBA 4, HBD 3, PSA 105.43, QED 0.4
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccncc1
InChIKey: OVROCRRDOHIOQB-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 468.55, ALogP 2.5, HBA 6, HBD 3, PSA 126.49, QED 0.41
Compound (SMILES): CCCSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: ZLIAJZQKKBOFJR-WOUKDFQISA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: The compound was evaluated for antagonist activity against phospholipase C coupled human P2Y purinoceptor 12 (P2Y12)
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 648.25, ALogP 1.12, HBA 14, HBD 7, PSA 269.9, QED 0.08
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1ccc(O)cc1
InChIKey: LAMTYMVWEHUWRZ-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 497.59, ALogP 2.86, HBA 6, HBD 4, PSA 133.83, QED 0.31
Compound (SMILES): CCSc1nc(-c2ccc(OC)cc2)nn1C(=O)N1CCOCC1
InChIKey: NYMPNIWEHHDXQA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
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: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 at 1 uM
Measurement: IC50 = 11560 nM (pChEMBL 4.940000057220459)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47824
Assay: The compound was evaluated for antagonist activity against recombinant rat P2X purinoceptor 1 (P2X1) at 1 uM, expressed in Xenopus oocytes
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
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 M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro ability to depolarize isolated rat superior cervical ganglion was used to estimate their M1 agonistic effect
Measurement: EC50 >= 3300 nM (pChEMBL 5.480999946594238)
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: P2Y purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49651
Assay: Activity against rat P2Y1-GFP transfected in HEK293 cells by intracellular calcium increase
Measurement: EC50 = 100 nM (pChEMBL 7)
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: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Agonist activity against phospholipase C coupled human P2Y purinoceptor 11 (P2Y11)
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 553.28, ALogP -0.91, HBA 15, HBD 7, PSA 279.13, QED 0.11
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1ccc(Oc2ccc3ccccc3c2)cc1
InChIKey: JVCFNFUYJPOJRR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.4, ALogP 5.58, HBA 3, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): O=C1c2c(O)cccc2C(=Cc2ccc([N+](=O)[O-])cc2)c2cccc(O)c21
InChIKey: ITRWJABLTBZJPV-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for the inhibition of lipid peroxidation in bovine brain phospholipid liposomes
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.34, ALogP 4.14, HBA 5, HBD 2, PSA 100.67, QED 0.41
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2)cc1
InChIKey: JENZPYDHWXKKEP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity for angiotensin II AT2 receptor in rat midbrain
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 488.61, ALogP 4.54, HBA 6, HBD 1, PSA 93.95, QED 0.41
Compound (SMILES): CCCCCCn1c(N)c(C#N)c2ccc([N+](=O)[O-])cc2c1=O
InChIKey: HUXJUSATPUKZBH-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 314.35, ALogP 2.94, HBA 6, HBD 1, PSA 114.95, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCc1ccccc1)c1nc(Cc2ccc(Cl)c(Cl)c2)no1
InChIKey: KFDCVBWXWCZIOI-UIOOFZCWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src SH2 domain
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 647.45, ALogP 4.98, HBA 7, HBD 4, PSA 163.88, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCc1ccccc1)c1nc(Cc2ccc3ccccc3c2)no1
InChIKey: QTYKSUZAVYPFNL-KYJUHHDHSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src SH2 domain
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 628.62, ALogP 4.82, HBA 7, HBD 4, PSA 163.88, QED 0.13
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCc1ccccc1)c1nc(Cc2ccc(C(F)(F)F)cc2)no1
InChIKey: QMRZIGJBOKWGSJ-UIOOFZCWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src SH2 domain
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 646.56, ALogP 4.69, HBA 7, HBD 4, PSA 163.88, QED 0.15
Compound (SMILES): CC(C)CC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: SHLDBIUPMYLRAK-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 590.72, ALogP 4.36, HBA 5, HBD 3, PSA 117.26, QED 0.19
Compound (SMILES): CC(C)CC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1ccccc1
InChIKey: OSJGWTONJNKRHY-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 619.76, ALogP 4.5, HBA 5, HBD 4, PSA 124.6, QED 0.15
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)C(c1ccccc1)c1ccccc1)C(=O)C(=O)NCCCN1CCOCC1
InChIKey: YFQOCPUAXDVMOS-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 564.73, ALogP 2.65, HBA 6, HBD 3, PSA 116.84, QED 0.23
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)C(c1ccccc1)c1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: BXUSCFDRWLTJIE-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 528.65, ALogP 3.52, HBA 5, HBD 3, PSA 117.26, QED 0.29
Compound (SMILES): CCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)CCc1ccccc1
InChIKey: PVHHFHJLFFEQLY-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Compound was evaluated for the inhibition of Cysteine protease Calpain 2
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 403.52, ALogP 1.75, HBA 4, HBD 3, PSA 104.37, QED 0.46
Compound (SMILES): CCCC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIKey: DUZDSXCNJMHMMB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity for angiotensin II AT2 receptor in rat midbrain
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 490.63, ALogP 4.93, HBA 6, HBD 1, PSA 93.95, QED 0.38
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(N)cc3)nc12
InChIKey: CORDOWZJZKLEHO-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 252.28, ALogP 1.91, HBA 3, HBD 3, PSA 97.79, QED 0.61
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: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity against phospholipase C coupled rat P2Y purinoceptor 12 (P2Y12)
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): Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2Cl)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: JNYMRYXWUVNWPM-ISLYRVAYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: The compound was evaluated for antagonist activity against recombinant rat receptor P2X purinoceptor 2 (P2X2) at 10 uM, expressed in Xenopus oocytes
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 465.76, ALogP 2.83, HBA 9, HBD 4, PSA 196.04, QED 0.2
Compound (SMILES): Cc1nc(/N=N/c2ccc(C(=O)O)c(Cl)c2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: KMRWDYZPXRUNAQ-VHEBQXMUSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Dissociation constant of the compound at P2X purinoceptor 1 (P2X1) from rat vas deferens was reported
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 429.71, ALogP 3.28, HBA 8, HBD 4, PSA 178.97, QED 0.29
Compound (SMILES): COc1cccc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c12
InChIKey: GZGLPBNOIFLLRE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 366.4, ALogP 3.01, HBA 7, HBD 1, PSA 84.42, QED 0.71
Compound (SMILES): COc1ccc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c2c1
InChIKey: WAPBQFRODQBNJI-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Potentiation of TNF-alpha-induced NF-kappaB p65 nuclear translocation in HUVEC cells by immunostaining
Measurement: EC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 366.4, ALogP 3.01, HBA 7, HBD 1, PSA 84.42, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CO)c1nc(Cc2ccc(I)cc2)no1
InChIKey: ZSYUVPLOTDUNMR-OALUTQOASA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src SH2 domain
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 630.33, ALogP 1.63, HBA 8, HBD 5, PSA 184.11, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CO)c1nc(Cc2ccc(Br)cc2)no1
InChIKey: GMGJVHCPGITVRO-OALUTQOASA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src SH2 domain
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 583.33, ALogP 1.79, HBA 8, HBD 5, PSA 184.11, QED 0.21
Compound (SMILES): COc1ccc(-c2cnc(N3CC(=O)c4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)nc2)cc1OC
InChIKey: KMTKHFJNSNSBKT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 520.55, ALogP 5.16, HBA 8, HBD 1, PSA 98.8, QED 0.34
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4ncc(C)nc34)c2C)cn1
InChIKey: FSZTYVUALDTBLQ-SDNWHVSQSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 552.64, ALogP 4.28, HBA 7, HBD 2, PSA 126.41, QED 0.3
Compound (SMILES): Cc1cnc2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N5CCCC5=O)cc4)c3C)c2n1
InChIKey: MQMXKKJATHAMSI-GHRIWEEISA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 577.69, ALogP 5.05, HBA 6, HBD 1, PSA 104.73, QED 0.28