lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCOc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC
InChIKey: KDNYPMYPMYDENX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Competitive inhibition of IDH1-R132H mutant (unknown origin) using a-ketoglutarate and NADPH as substrate by steady state kinetic analysis
Measurement: Ki = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 450.53, ALogP 5.95, HBA 6, HBD 2, PSA 89.13, QED 0.33
Compound (SMILES): COc1c(O)cc2oc3cc(O)c(CCC(C)C)c(O)c3c(=O)c2c1CCC(C)C
InChIKey: HPZRMYXEESOBKU-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingomyelin as substrate after 30 mins by TLC based fluorescence assay
Measurement: IC50 = 10090 nM (pChEMBL 5)
Descriptors: MW 414.5, ALogP 5.25, HBA 6, HBD 3, PSA 100.13, QED 0.46
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccccc2)C1.Cl
InChIKey: YELZSDDYAFGMGX-SQRKDXEHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using succinylated gelatin as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 413.46, ALogP -2.1, HBA 7, HBD 5, PSA 170.93, QED 0.25
Compound (SMILES): CC(C)[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccccc2)C1.Cl
InChIKey: IJFJIVCTPXRADP-SAJNASKISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using succinylated gelatin as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 441.51, ALogP -1.46, HBA 7, HBD 5, PSA 170.93, QED 0.24
Compound (SMILES): CC(C)C[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccccc2)C1.Cl
InChIKey: WPGWFCORHXGZOQ-GEUPQXMHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using succinylated gelatin as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 455.54, ALogP -1.07, HBA 7, HBD 5, PSA 170.93, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccccc2)C1.Cl
InChIKey: MHBROIMTYJQWFE-NIJUGZMWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using succinylated gelatin as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 455.54, ALogP -1.07, HBA 7, HBD 5, PSA 170.93, QED 0.23
Compound (SMILES): Cl.N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccccc2)C1
InChIKey: RLTGTHWSHLNDLY-HDHUNYPFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using succinylated gelatin as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 489.55, ALogP -0.87, HBA 7, HBD 5, PSA 170.93, QED 0.22
Compound (SMILES): CSCC[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccccc2)C1.Cl
InChIKey: GOQYPYXGXLIDNM-XJPBFQKESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using succinylated gelatin as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 473.58, ALogP -1.36, HBA 8, HBD 5, PSA 170.93, QED 0.2
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)CNC(=O)[C@H](C)N)C[C@H]2C(=O)NO)cc1.Cl
InChIKey: ZUIJZQXOFUSPPJ-RGESYUBESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using succinylated gelatin as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 427.48, ALogP -1.79, HBA 7, HBD 5, PSA 170.93, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)CNC(=O)[C@@H](N)C(C)C)C[C@H]2C(=O)NO)cc1.Cl
InChIKey: WAELIFAGZVFDLQ-FWBJMGQWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using succinylated gelatin as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 455.54, ALogP -1.15, HBA 7, HBD 5, PSA 170.93, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)CNC(=O)[C@@H](N)CC(C)C)C[C@H]2C(=O)NO)cc1.Cl
InChIKey: VYBGLOQAJNUSCH-BDURURIASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using succinylated gelatin as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 469.56, ALogP -0.76, HBA 7, HBD 5, PSA 170.93, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccc(C)cc2)C1.Cl
InChIKey: QVRJGTLBQPBIAT-OYDMLLMWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using succinylated gelatin as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 469.56, ALogP -0.76, HBA 7, HBD 5, PSA 170.93, QED 0.23
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)CNC(=O)[C@@H](N)Cc3ccccc3)C[C@H]2C(=O)NO)cc1.Cl
InChIKey: RRFJPUAEZOZHTG-QEXYDYNRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using succinylated gelatin as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 503.58, ALogP -0.57, HBA 7, HBD 5, PSA 170.93, QED 0.23
Compound (SMILES): CSCC[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccc(C)cc2)C1.Cl
InChIKey: DHHHDKINBVBFKW-GEUPQXMHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using succinylated gelatin as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 487.6, ALogP -1.06, HBA 8, HBD 5, PSA 170.93, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)CNC(=O)[C@H](C)N)C[C@H]2C(=O)NO)cc1.Cl
InChIKey: TZNXAKPMELJCFF-UWSFXBGYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using succinylated gelatin as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 443.48, ALogP -2.09, HBA 8, HBD 5, PSA 180.16, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)CNC(=O)[C@@H](N)C(C)C)C[C@H]2C(=O)NO)cc1.Cl
InChIKey: GVZNEMPPZFIWSX-JPZWBZILSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using succinylated gelatin as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 471.54, ALogP -1.45, HBA 8, HBD 5, PSA 180.16, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)CNC(=O)[C@@H](N)CC(C)C)C[C@H]2C(=O)NO)cc1.Cl
InChIKey: LHTBQWWRIIBNDM-MGMDSTOOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using succinylated gelatin as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 485.56, ALogP -1.06, HBA 8, HBD 5, PSA 180.16, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1.Cl
InChIKey: YZAQMRAOVIUMBE-WRXRWIBPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using succinylated gelatin as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 485.56, ALogP -1.06, HBA 8, HBD 5, PSA 180.16, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)CNC(=O)[C@@H](N)Cc3ccccc3)C[C@H]2C(=O)NO)cc1.Cl
InChIKey: JCAKOIZWQPRZTF-BOKRKPFNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using succinylated gelatin as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 519.58, ALogP -0.87, HBA 8, HBD 5, PSA 180.16, QED 0.2
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)CNC(=O)[C@@H](N)CCSC)C[C@H]2C(=O)NO)cc1.Cl
InChIKey: RMYZEOWLVWLIPJ-VMESOOAKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using succinylated gelatin as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 503.6, ALogP -1.35, HBA 9, HBD 5, PSA 180.16, QED 0.18
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccc(Cl)cc2)C1.Cl
InChIKey: ZQDKTTXSHCQNMC-FGRQNRTPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using succinylated gelatin as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 447.9, ALogP -1.44, HBA 7, HBD 5, PSA 170.93, QED 0.25
Compound (SMILES): CC(C)[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccc(Cl)cc2)C1.Cl
InChIKey: BKMMQEKCFHRNPR-SAJNASKISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using succinylated gelatin as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 475.96, ALogP -0.81, HBA 7, HBD 5, PSA 170.93, QED 0.24
Compound (SMILES): CC(C)C[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccc(Cl)cc2)C1.Cl
InChIKey: GXSCUJTUGROEHG-GEUPQXMHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using succinylated gelatin as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 489.98, ALogP -0.42, HBA 7, HBD 5, PSA 170.93, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccc(Cl)cc2)C1.Cl
InChIKey: VJDGTIOZKHBKCP-NZUKPGGKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using succinylated gelatin as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 489.98, ALogP -0.42, HBA 7, HBD 5, PSA 170.93, QED 0.23
Compound (SMILES): Cl.N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: NBOWPBKPMMPMSS-HDHUNYPFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using succinylated gelatin as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 524, ALogP -0.22, HBA 7, HBD 5, PSA 170.93, QED 0.22
Compound (SMILES): CSCC[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccc(Cl)cc2)C1.Cl
InChIKey: JZRSOQPDBXCRJZ-XJPBFQKESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using succinylated gelatin as substrate preincubated for 10 mins before substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 508.02, ALogP -0.71, HBA 8, HBD 5, PSA 170.93, QED 0.2
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: LZXWGFFYJBBZHC-SLUWFFAESA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor (unknown origin) expressed in CHO cells co-expressing with Calphaq16 assessed as calcium mobilization
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1402.7
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(N)=O
InChIKey: BMDAHHUHGIZWBB-CJSHHNLHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor (unknown origin) expressed in CHO cells co-expressing with Calphaq16 assessed as calcium mobilization
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1305.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(N)=O
InChIKey: SAJLUFRYCAVUOB-IZROAPMXSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor (unknown origin) expressed in CHO cells co-expressing with Calphaq16 assessed as calcium mobilization
Measurement: EC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 1174.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O
InChIKey: OFKZKTZPJFDNCH-DKTXOJPGSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor (unknown origin) expressed in CHO cells co-expressing with Calphaq16 assessed as calcium mobilization
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1077.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: HRAJETBPKVMYFH-ALERXTORSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor (unknown origin) expressed in CHO cells co-expressing with Calphaq16 assessed as calcium mobilization
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1020.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O
InChIKey: STKDSCPSNDONKU-DUJSLOSMSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor (unknown origin) expressed in CHO cells co-expressing with Calphaq16 assessed as calcium mobilization
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 892.04, ALogP -5.99, HBA 13, HBD 16, PSA 450.72, QED 0.02
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CO)C(N)=O
InChIKey: UQUZYLVNQIBXDB-WLNPFYQQSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor (unknown origin) expressed in CHO cells co-expressing with Calphaq16 assessed as calcium mobilization
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 754.89, ALogP -5.44, HBA 11, HBD 14, PSA 392.94, QED 0.02
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(N)=O
InChIKey: POELMOPIXNDANB-LCQMPJFHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor (unknown origin) expressed in CHO cells co-expressing with Calphaq16 assessed as calcium mobilization
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 1219.49
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YAFQNXNNSDGFCX-FSLKYBNLSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor (unknown origin) expressed in CHO cells co-expressing with Calphaq16 assessed as calcium mobilization
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 1235.46
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: GGZICHYEUQNHLN-TZFLQVIRSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor (unknown origin) expressed in CHO cells co-expressing with Calphaq16 assessed as calcium mobilization
Measurement: EC50 = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1187.42
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: PCMDOMRWDBTSKG-JBRKIFEHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor (unknown origin) expressed in CHO cells co-expressing with Calphaq16 assessed as calcium mobilization
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1201.45
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: JWHQBVVMIFXZPG-LABREUDNSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor (unknown origin) expressed in CHO cells co-expressing with Calphaq16 assessed as calcium mobilization
Measurement: EC50 = 1383 nM (pChEMBL 5.860000133514404)
Descriptors: MW 1116.34
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: VYGSNLHHUQJLDW-GTUZEUGOSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor (unknown origin) expressed in CHO cells co-expressing with Calphaq16 assessed as calcium mobilization
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1119.38
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: QRLPKAMGOKXIBJ-PNXCXIMVSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor (unknown origin) expressed in CHO cells co-expressing with Calphaq16 assessed as calcium mobilization
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1093.35
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: LLFWRBCCMZUDAS-PNXCXIMVSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor (unknown origin) expressed in CHO cells co-expressing with Calphaq16 assessed as calcium mobilization
Measurement: EC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1034.27
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: QLGIVBLGFAVEIP-MYORVSQBSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor (unknown origin) expressed in CHO cells co-expressing with Calphaq16 assessed as calcium mobilization
Measurement: EC50 = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 1077.3
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: VUJRMUZVKNJMGQ-MYORVSQBSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor (unknown origin) expressed in CHO cells co-expressing with Calphaq16 assessed as calcium mobilization
Measurement: EC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1062.29
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: VHQMZRINIWIQIE-PNXCXIMVSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor (unknown origin) expressed in CHO cells co-expressing with Calphaq16 assessed as calcium mobilization
Measurement: EC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1093.35
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: WPBSYFCNNAGTBS-LOIKTUNESA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor (unknown origin) expressed in CHO cells co-expressing with Calphaq16 assessed as calcium mobilization
Measurement: EC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 1091.37
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: AKOMAGCWNXOCFX-LOIKTUNESA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor (unknown origin) expressed in CHO cells co-expressing with Calphaq16 assessed as calcium mobilization
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1187.38
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: JNEGDADDHBJMQZ-LOIKTUNESA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor (unknown origin) expressed in CHO cells co-expressing with Calphaq16 assessed as calcium mobilization
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1076.36
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: HAFFHJDPUHYHCR-IAXAPZAZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor (unknown origin) expressed in CHO cells co-expressing with Calphaq16 assessed as calcium mobilization
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1091.37
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: KWCUTHGINYQMMJ-RCWXPUQQSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor (unknown origin) expressed in CHO cells co-expressing with Calphaq16 assessed as calcium mobilization
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1125.39
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: FTZZELZGUSAYHQ-LOIKTUNESA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor (unknown origin) expressed in CHO cells co-expressing with Calphaq16 assessed as calcium mobilization
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1076.36
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: FPXSISIPFFZCJV-XEDGPQHUSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor (unknown origin) expressed in CHO cells co-expressing with Calphaq16 assessed as calcium mobilization
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1124.4
Compound (SMILES): COc1cc2c(=O)n(CCCN3CCOCC3)c3c(c2cc1OCCCN)C(=O)c1cc2c(cc1-3)OCO2.Cl
InChIKey: PVZJVODPFPKYAJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1(unknown origin) using 5'-[32P]-single stranded N14Y DNA oligonucleotide after 15 mins by agarose gel electrophoresis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 521.57, ALogP 2.4, HBA 10, HBD 1, PSA 114.48, QED 0.33
Compound (SMILES): COc1cc2c(=O)n(CCCN3CCOCC3)c3c(c2cc1OCCCN(C)C)C(=O)c1cc2c(cc1-3)OCO2
InChIKey: WCTMZGOMAHLESC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1(unknown origin) using 5'-[32P]-single stranded N14Y DNA oligonucleotide after 15 mins by agarose gel electrophoresis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 549.62, ALogP 3, HBA 10, HBD 0, PSA 91.7, QED 0.28
Compound (SMILES): CCNCCCOc1cc2c3c(n(CCCN4CCOCC4)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2
InChIKey: QJJGGGVMLBFMTL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1(unknown origin) using 5'-[32P]-single stranded N14Y DNA oligonucleotide after 15 mins by agarose gel electrophoresis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 549.62, ALogP 3.05, HBA 10, HBD 1, PSA 100.49, QED 0.28
Compound (SMILES): COc1cc2c(=O)n(CCCN3CCOCC3)c3c(c2cc1OCCCN1CCCCC1)C(=O)c1cc2c(cc1-3)OCO2
InChIKey: QAKYHAKXEMRNAJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1(unknown origin) using 5'-[32P]-single stranded N14Y DNA oligonucleotide after 15 mins by agarose gel electrophoresis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 589.69, ALogP 3.93, HBA 10, HBD 0, PSA 91.7, QED 0.26
Compound (SMILES): COc1cc2c(=O)n(CCCN3CCOCC3)c3c(c2cc1OCCCN1CCCC1)C(=O)c1cc2c(cc1-3)OCO2
InChIKey: LEMAYIHMAVJSAG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1(unknown origin) using 5'-[32P]-single stranded N14Y DNA oligonucleotide after 15 mins by agarose gel electrophoresis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 575.66, ALogP 3.54, HBA 10, HBD 0, PSA 91.7, QED 0.26
Compound (SMILES): C[C@@H](N1CCc2nc(-c3cncnc3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.O.O=S(=O)(O)O
InChIKey: BHGZHTDLGLFQCK-XWSOCXPYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by whole-cell patch clamp assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 469.52, ALogP 2.8, HBA 9, HBD 1, PSA 92.85, QED 0.46
Compound (SMILES): CC(C)=CCC/C(C)=C/CNCCOC1C2CC3CC(C2)CC1C3
InChIKey: WQFPRNRSNLQWLT-REZTVBANSA-N
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus CrtM
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 331.54, ALogP 5.11, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): CC(C)=CCC/C(C)=C/COCCNC1C2CC3CC(C2)CC1C3
InChIKey: FVZPGVBNMYKFPJ-REZTVBANSA-N
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus CrtM
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 331.54, ALogP 5.11, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1nc(-c2ccccc2)c2ccccc2n1
InChIKey: IWPDRXGAWMMKPP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 367.45, ALogP 4.96, HBA 3, HBD 0, PSA 46.09, QED 0.5
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIKey: ONGUMSLBIIPSOC-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 401.9, ALogP 5.61, HBA 3, HBD 0, PSA 46.09, QED 0.44
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1nc(-c2ccccc2F)c2ccccc2n1
InChIKey: ZNOKIBASZIYRPD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 0.888 nM (pChEMBL 9.050000190734863)
Descriptors: MW 385.44, ALogP 5.1, HBA 3, HBD 0, PSA 46.09, QED 0.48
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1nc(-c2ccccc2Cl)c2ccccc2n1
InChIKey: URITWCQCSMKHHZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 0.235 nM (pChEMBL 9.630000114440918)
Descriptors: MW 401.9, ALogP 5.61, HBA 3, HBD 0, PSA 46.09, QED 0.44
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1nc(-c2ccc(F)cc2)c2ccccc2n1
InChIKey: SMXLGEWBSRHNOI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 385.44, ALogP 5.1, HBA 3, HBD 0, PSA 46.09, QED 0.48
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1nc(-c2ccc(Cl)cc2)c2ccccc2n1
InChIKey: UKFZJLICQSZTAQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 0.762 nM (pChEMBL 9.119999885559082)
Descriptors: MW 401.9, ALogP 5.61, HBA 3, HBD 0, PSA 46.09, QED 0.44
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1nc(-c2ccc(C)cc2)c2ccccc2n1
InChIKey: VZKDSQIQMOKTMX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 381.48, ALogP 5.27, HBA 3, HBD 0, PSA 46.09, QED 0.47
Compound (SMILES): CCN(Cc1ccc(C)cc1)C(=O)c1nc(-c2ccccc2)c2ccccc2n1
InChIKey: XMDAILZWQZEYJI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 381.48, ALogP 5.27, HBA 3, HBD 0, PSA 46.09, QED 0.47
Compound (SMILES): CCN(Cc1ccc(OC)cc1)C(=O)c1nc(-c2ccccc2)c2ccccc2n1
InChIKey: RGUZIGVRRNBJDN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 2.77 nM (pChEMBL 8.5600004196167)
Descriptors: MW 397.48, ALogP 4.97, HBA 4, HBD 0, PSA 55.32, QED 0.46
Compound (SMILES): CCN(Cc1ccc(O)cc1)C(=O)c1nc(-c2ccccc2)c2ccccc2n1
InChIKey: ZANCNHQPTYVTSF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 8.76 nM (pChEMBL 8.0600004196167)
Descriptors: MW 383.45, ALogP 4.66, HBA 4, HBD 1, PSA 66.32, QED 0.54
Compound (SMILES): CCN(Cc1ccc([N+](=O)[O-])cc1)C(=O)c1nc(-c2ccccc2)c2ccccc2n1
InChIKey: ZXTDTAIGNMHNSS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 412.45, ALogP 4.87, HBA 5, HBD 0, PSA 89.23, QED 0.33
Compound (SMILES): CCOC(=O)c1ccc(CN(CC)C(=O)c2nc(-c3ccccc3)c3ccccc3n2)cc1
InChIKey: NDOJIRIZKADQHJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 3.65 nM (pChEMBL 8.4399995803833)
Descriptors: MW 439.52, ALogP 5.14, HBA 5, HBD 0, PSA 72.39, QED 0.37
Compound (SMILES): CCN(Cc1ccc(C(=O)O)cc1)C(=O)c1nc(-c2ccccc2)c2ccccc2n1
InChIKey: MKAKYVNCTBFMFV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 411.46, ALogP 4.66, HBA 4, HBD 1, PSA 83.39, QED 0.5
Compound (SMILES): CCN(Cc1ccc(C)cc1)C(=O)c1nc(-c2ccccc2F)c2ccccc2n1
InChIKey: SNPROBKQRPJVLP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 399.47, ALogP 5.41, HBA 3, HBD 0, PSA 46.09, QED 0.45
Compound (SMILES): CCN(Cc1ccc(C)cc1)C(=O)c1nc(-c2ccccc2Cl)c2ccccc2n1
InChIKey: WJYKBEUCKVZESJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 0.489 nM (pChEMBL 9.3100004196167)
Descriptors: MW 415.92, ALogP 5.92, HBA 3, HBD 0, PSA 46.09, QED 0.41
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1nc(-c2ccccc2)c2ccccc2n1
InChIKey: DIZGLSXHGRAWED-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 3.99 nM (pChEMBL 8.399999618530273)
Descriptors: MW 353.43, ALogP 4.57, HBA 3, HBD 0, PSA 46.09, QED 0.54
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1nc(-c2ccccc2F)c2ccccc2n1
InChIKey: OEYYBYQGQCMDMS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 371.42, ALogP 4.71, HBA 3, HBD 0, PSA 46.09, QED 0.52
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: XCGFVFIAUFWTHT-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 0.442 nM (pChEMBL 9.359999656677246)
Descriptors: MW 386.88, ALogP 5.83, HBA 2, HBD 0, PSA 33.2, QED 0.44
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1nc(-c2ccc(Cl)cc2)c2ccccc2n1
InChIKey: XJWDEDVKXWHSDI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes
Measurement: Ki = 6.12 nM (pChEMBL 8.210000038146973)
Descriptors: MW 387.87, ALogP 5.22, HBA 3, HBD 0, PSA 46.09, QED 0.48
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1c(Br)c(O)c(Br)c(O)c1C2=O
InChIKey: GPTMXAZKVCUZCW-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ATP citrate lyase (unknown origin) using sodium citrate as substrate after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 428.03, ALogP 3.41, HBA 5, HBD 3, PSA 94.83, QED 0.51
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cc(O)c(I)c(O)c1C2=O
InChIKey: XWUIJWHWNCVUIJ-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ATP citrate lyase (unknown origin) using sodium citrate as substrate after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 396.14, ALogP 2.49, HBA 5, HBD 3, PSA 94.83, QED 0.51
Compound (SMILES): N#C[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1CCCCN1
InChIKey: AGQMDQHFBCAQCC-PMACEKPBSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of recombinant human cathepsin C using H-Gly-Arg-AMC as substrate preincubated for 30 mins before substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 333.44, ALogP 3.05, HBA 3, HBD 2, PSA 64.92, QED 0.88
Compound (SMILES): N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CCCCN3)cc2)cc1
InChIKey: NWEHEPXTNMPJSH-SFTDATJTSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of recombinant human cathepsin C using H-Gly-Arg-AMC as substrate preincubated for 30 mins before substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 358.45, ALogP 2.92, HBA 4, HBD 2, PSA 88.71, QED 0.86
Compound (SMILES): CSc1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CCCCN3)cc2)ccc1C#N
InChIKey: NMLYRXXREIIYKN-SFTDATJTSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of recombinant human cathepsin C using H-Gly-Arg-AMC as substrate preincubated for 30 mins before substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 404.54, ALogP 3.64, HBA 5, HBD 2, PSA 88.71, QED 0.72
Compound (SMILES): CN1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CCCCN4)cc3)ccc2C1=O
InChIKey: OWXGOHWYUAIZNU-UNMCSNQZSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of recombinant human cathepsin C using H-Gly-Arg-AMC as substrate preincubated for 30 mins before substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 402.5, ALogP 2.63, HBA 4, HBD 2, PSA 85.23, QED 0.81
Compound (SMILES): N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H](O)CCN3)cc2)cc1
InChIKey: ZBEHEQLBNJJNRN-ACRUOGEOSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of recombinant human cathepsin C using H-Gly-Arg-AMC as substrate preincubated for 30 mins before substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 374.44, ALogP 1.89, HBA 5, HBD 3, PSA 108.94, QED 0.74
Compound (SMILES): CN1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4C[C@@H](O)CCN4)cc3)ccc2C1=O
InChIKey: XXVWENSFIHCLPM-ONTIZHBOSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of recombinant human cathepsin C using H-Gly-Arg-AMC as substrate preincubated for 30 mins before substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 418.5, ALogP 1.6, HBA 5, HBD 3, PSA 105.46, QED 0.68
Compound (SMILES): N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)C3(N)CCCCC3)cc2)cc1
InChIKey: MGOYHCLHZFUGJC-NRFANRHFSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of recombinant human cathepsin C using H-Gly-Arg-AMC as substrate preincubated for 30 mins before substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 372.47, ALogP 3.44, HBA 4, HBD 2, PSA 102.7, QED 0.84
Compound (SMILES): N#C[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C1(N)CCOCC1
InChIKey: YEOQUBBPBNJOAA-IBGZPJMESA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of recombinant human cathepsin C using H-Gly-Arg-AMC as substrate preincubated for 30 mins before substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 349.43, ALogP 2.41, HBA 4, HBD 2, PSA 88.14, QED 0.87
Compound (SMILES): N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)C3(N)CCOCC3)cc2)cc1
InChIKey: NNUFRZJZOXVZIT-FQEVSTJZSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of recombinant human cathepsin C using H-Gly-Arg-AMC as substrate preincubated for 30 mins before substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 374.44, ALogP 2.28, HBA 5, HBD 2, PSA 111.93, QED 0.83
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(C[C@@H](C#N)NC(=O)C3(N)CCOCC3)cc2)c1
InChIKey: VUCFAFRVHRIURK-IBGZPJMESA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of recombinant human cathepsin C using H-Gly-Arg-AMC as substrate preincubated for 30 mins before substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 427.53, ALogP 1.82, HBA 6, HBD 2, PSA 122.28, QED 0.72
Compound (SMILES): CN1Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)C4(N)CCOCC4)cc3)cc2C1=O
InChIKey: ALYPEORYGVOPDI-FQEVSTJZSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of recombinant human cathepsin C using H-Gly-Arg-AMC as substrate preincubated for 30 mins before substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 418.5, ALogP 2, HBA 5, HBD 2, PSA 108.45, QED 0.77
Compound (SMILES): O=C(/C=N/O)Nc1ccc[n+](CC[n+]2cccc(NC(=O)/C=N/O)c2)c1.[Br-].[Br-]
InChIKey: FVWIMBQJMPHLTM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to sarin-inhibited hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured up to 1 hr by Ellman method
Measurement: Kd = 42860 nM (pChEMBL 4.369999885559082)
Descriptors: MW 358.36, ALogP -0.24, HBA 6, HBD 4, PSA 131.14, QED 0.24
Compound (SMILES): O=C(/C=N\O)Nc1ccc[n+](CCC[n+]2cccc(NC(=O)/C=N\O)c2)c1.[Br-].[Br-]
InChIKey: MDGKIEPLVMGNTJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to sarin-inhibited hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured up to 1 hr by Ellman method
Measurement: Kd = 57960 nM (pChEMBL 4.239999771118164)
Descriptors: MW 372.39, ALogP 0.15, HBA 6, HBD 4, PSA 131.14, QED 0.23
Compound (SMILES): O=C(/C=N\O)Nc1ccc[n+](CCCC[n+]2cccc(NC(=O)/C=N\O)c2)c1.[Br-].[Br-]
InChIKey: OOFPIQMOWPFGPX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to sarin-inhibited hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured up to 1 hr by Ellman method
Measurement: Kd = 52320 nM (pChEMBL 4.28000020980835)
Descriptors: MW 386.41, ALogP 0.54, HBA 6, HBD 4, PSA 131.14, QED 0.16
Compound (SMILES): O=C(/C=N\O)Nc1ccc[n+](CCCCC[n+]2cccc(NC(=O)/C=N\O)c2)c1.[Br-].[Br-]
InChIKey: RVVPFPPJUXHEKB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to sarin-inhibited hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured up to 1 hr by Ellman method
Measurement: Kd = 30230 nM (pChEMBL 4.519999980926514)
Descriptors: MW 400.44, ALogP 0.93, HBA 6, HBD 4, PSA 131.14, QED 0.16
Compound (SMILES): O=C(/C=N\O)Nc1ccc[n+](CCCCCC[n+]2cccc(NC(=O)/C=N\O)c2)c1.[Br-].[Br-]
InChIKey: WYVOASNHOBUIAK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to sarin-inhibited hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured up to 1 hr by Ellman method
Measurement: Kd = 24390 nM (pChEMBL 4.610000133514404)
Descriptors: MW 414.47, ALogP 1.32, HBA 6, HBD 4, PSA 131.14, QED 0.15
Compound (SMILES): O=C(/C=N\O)Nc1ccc[n+](CCCCCCC[n+]2cccc(NC(=O)/C=N\O)c2)c1.[Br-].[Br-]
InChIKey: BPRAQIPBLHAHLN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to sarin-inhibited hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured up to 1 hr by Ellman method
Measurement: Kd = 84290 nM (pChEMBL 4.070000171661377)
Descriptors: MW 428.49, ALogP 1.71, HBA 6, HBD 4, PSA 131.14, QED 0.13
Compound (SMILES): O=C(/C=N/O)Nc1ccc[n+](Cc2ccccc2C[n+]2cccc(NC(=O)/C=N/O)c2)c1.[Br-].[Br-]
InChIKey: XAUJZWNYMRNPHT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to sarin-inhibited hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured up to 1 hr by Ellman method
Measurement: Kd = 20820 nM (pChEMBL 4.679999828338623)
Descriptors: MW 434.46, ALogP 1.16, HBA 6, HBD 4, PSA 131.14, QED 0.18
Compound (SMILES): O=C(/C=N/O)Nc1ccc[n+](Cc2cccc(C[n+]3cccc(NC(=O)/C=N/O)c3)c2)c1.[Br-].[Br-]
InChIKey: IWJDIUJIVGOKRN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to sarin-inhibited hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured up to 1 hr by Ellman method
Measurement: Kd = 48380 nM (pChEMBL 4.320000171661377)
Descriptors: MW 434.46, ALogP 1.16, HBA 6, HBD 4, PSA 131.14, QED 0.18
Compound (SMILES): O=C(/C=N/O)Nc1ccc[n+](Cc2ccc(C[n+]3cccc(NC(=O)/C=N/O)c3)cc2)c1.[Br-].[Br-]
InChIKey: CLMJAFNZBMMBLT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to sarin-inhibited hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured up to 1 hr by Ellman method
Measurement: Kd = 8550 nM (pChEMBL 5.070000171661377)
Descriptors: MW 434.46, ALogP 1.16, HBA 6, HBD 4, PSA 131.14, QED 0.18