lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C1CC1
InChIKey: ZJWUDKVSFNEIAK-KXQOOQHDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding after 1 to 2 hrs by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 934.58, ALogP 10.38, HBA 11, HBD 3, PSA 153.29, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O
InChIKey: PFRLJDXQSSWCKN-WBHCNHBUSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding after 1 to 2 hrs by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 2711.04
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
InChIKey: MAUJQZKLXWDYGF-PJTUWWCRSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding after 1 to 2 hrs by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 2748.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: DVMYYQQJKASOSY-NQUYAERGSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding after 1 to 2 hrs by fluorescence polarization assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 2681.08
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)c1ccccc1C(=O)NCc1ccccc1
InChIKey: KWXJZQMGEXSJRF-INIZCTEOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition at human recombinant POP
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 333.39, ALogP 2.74, HBA 3, HBD 1, PSA 73.2, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)c1cccc2c1C(=O)N(Cc1ccccc1)C2
InChIKey: AUHQVJXPKRFCST-KRWDZBQOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition at human recombinant POP
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 345.4, ALogP 2.97, HBA 3, HBD 0, PSA 64.41, QED 0.86
Compound (SMILES): O=C(c1cccc2c1C(=O)N(Cc1ccccc1)C2)N1CCCC1
InChIKey: LDBQJXCAMFZXQH-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition at human recombinant POP
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 320.39, ALogP 3.08, HBA 2, HBD 0, PSA 40.62, QED 0.87
Compound (SMILES): O=S(=O)([O-])O[C@@H]([C@@H](O)[C@@H](O)[C@H](O)CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: OMKXVFDVAGCPBS-YHSPEHNFSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal isomaltase after 30 mins by glucose-oxidase method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 424.45, ALogP -6.02, HBA 12, HBD 8, PSA 228.27, QED 0.09
Compound (SMILES): Fc1ccc2c(c1)nc(CC(F)(F)F)n2C1CCNCC1
InChIKey: FBEIEVLGOHZRAO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of CCR3 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 301.29, ALogP 3.2, HBA 3, HBD 1, PSA 29.85, QED 0.86
Compound (SMILES): Fc1ccc(SCCCN2CCC(n3c(CC(F)(F)F)nc4cc(F)ccc43)CC2)cc1
InChIKey: CBWIHQUMXLBCET-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of CCR3 receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 469.52, ALogP 6.24, HBA 4, HBD 0, PSA 21.06, QED 0.23
Compound (SMILES): O=C(N1CCN(C(c2ccccc2)c2ccccc2)CC1)n1nnc2ncccc21
InChIKey: ZQUPPOYANWLEHS-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 398.47, ALogP 3.2, HBA 6, HBD 0, PSA 67.15, QED 0.53
Compound (SMILES): O=C(N1CCN(Cc2cccc(-c3ccccc3)c2)CC1)n1nnc2ccccc21
InChIKey: UGSNUFMXTDVKNG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as [3H]-AEA hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 397.48, ALogP 3.88, HBA 5, HBD 0, PSA 54.26, QED 0.53
Compound (SMILES): O=C(N1CCN(Cc2ccccc2-c2ccccc2)CC1)n1nnc2ccccc21
InChIKey: QEUIFCIFBZCIQH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as [3H]-AEA hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 397.48, ALogP 3.88, HBA 5, HBD 0, PSA 54.26, QED 0.53
Compound (SMILES): O=C(N1CCN(Cc2ccc3ccccc3c2)CC1)n1nnc2ccccc21
InChIKey: XARNHTJRZXBYBP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as [3H]-AEA hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 371.44, ALogP 3.37, HBA 5, HBD 0, PSA 54.26, QED 0.54
Compound (SMILES): O=C(N1CCN(Cc2cccc3ccccc23)CC1)n1nnc2ccccc21
InChIKey: JDGNPEWTICUFAZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as [3H]-AEA hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 371.44, ALogP 3.37, HBA 5, HBD 0, PSA 54.26, QED 0.54
Compound (SMILES): O=C(N1CCN(C(c2ccccc2)c2ccccc2)CC1)n1nnc2ccccc21
InChIKey: XOZPAZLUHXWSDR-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Irreversible inhibition of human MAGL using p-nitrophenylpropionate as substrate
Measurement: Ki = 75.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 397.48, ALogP 3.81, HBA 5, HBD 0, PSA 54.26, QED 0.53
Compound (SMILES): O=C(N1CCN(c2ccccc2F)CC1)n1nnc2ccccc21
InChIKey: OWFHWMALPXHQKV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as [3H]-AEA hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 325.35, ALogP 2.36, HBA 5, HBD 0, PSA 54.26, QED 0.69
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)n2nnc3ccccc32)CC1
InChIKey: IYULEYZAESYWCI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as [3H]-AEA hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 321.38, ALogP 2.53, HBA 5, HBD 0, PSA 54.26, QED 0.69
Compound (SMILES): O=C(N1CCN(c2ccccc2[N+](=O)[O-])CC1)n1nnc2ccccc21
InChIKey: SFFFBDHJCGMVAS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as [3H]-AEA hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 352.35, ALogP 2.13, HBA 7, HBD 0, PSA 97.4, QED 0.52
Compound (SMILES): CC(C)NC(=O)c1ccc(N2CCN(C(=O)n3nnc4ccccc43)CC2)c([N+](=O)[O-])c1
InChIKey: CNDXLYXHWHHBSP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as [3H]-AEA hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 437.46, ALogP 2.27, HBA 8, HBD 1, PSA 126.5, QED 0.49
Compound (SMILES): O=C(c1ccc(N2CCN(C(=O)n3nnc4ccccc43)CC2)c([N+](=O)[O-])c1)N1CCOCC1
InChIKey: YHEMHHWWKOADRA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as [3H]-AEA hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 465.47, ALogP 1.6, HBA 9, HBD 0, PSA 126.94, QED 0.42
Compound (SMILES): COc1ccc(N2CCN(C(=O)n3nnc4ccccc43)CC2)cc1
InChIKey: WBLSKAVQMQRVDJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as [3H]-AEA hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 337.38, ALogP 2.23, HBA 6, HBD 0, PSA 63.49, QED 0.72
Compound (SMILES): O=C(N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)n1nnc2ccccc21
InChIKey: YDWZVXIZDHXYDW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as [3H]-AEA hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 352.35, ALogP 2.13, HBA 7, HBD 0, PSA 97.4, QED 0.52
Compound (SMILES): CN(C)C(=O)c1cc(N2CCN(C(=O)n3nnc4ccccc43)CC2)ccc1[N+](=O)[O-]
InChIKey: JDYIYQHZVBSJDK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as [3H]-AEA hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 5012 nM (pChEMBL 5.300000190734863)
Descriptors: MW 423.43, ALogP 1.83, HBA 8, HBD 0, PSA 117.71, QED 0.47
Compound (SMILES): O=C(c1cc(N2CCN(C(=O)n3nnc4ccccc43)CC2)ccc1[N+](=O)[O-])N1CCCCC1
InChIKey: PEDIXARKURREQU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as [3H]-AEA hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 2291 nM (pChEMBL 5.639999866485596)
Descriptors: MW 463.5, ALogP 2.76, HBA 8, HBD 0, PSA 117.71, QED 0.43
Compound (SMILES): O=C(c1cc(N2CCN(C(=O)n3nnc4ccccc43)CC2)ccc1[N+](=O)[O-])N1CCOCC1
InChIKey: LERBTXWSECSEJP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL assessed as [3H]-2-OG hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 465.47, ALogP 1.6, HBA 9, HBD 0, PSA 126.94, QED 0.42
Compound (SMILES): CN1CCN(C(=O)c2cc(N3CCN(C(=O)n4nnc5ccccc54)CC3)ccc2[N+](=O)[O-])CC1
InChIKey: JJDHTCVOKYLIEN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL assessed as [3H]-2-OG hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 478.51, ALogP 1.52, HBA 9, HBD 0, PSA 120.95, QED 0.41
Compound (SMILES): CC(C)NC(=O)c1cc(N2CCN(C(=O)n3nnc4ccccc43)CC2)ccc1[N+](=O)[O-]
InChIKey: ZTEJGTHQORYOFA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as [3H]-AEA hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 2089 nM (pChEMBL 5.679999828338623)
Descriptors: MW 437.46, ALogP 2.27, HBA 8, HBD 1, PSA 126.5, QED 0.49
Compound (SMILES): O=C(NC1CCCCC1)c1cc(N2CCN(C(=O)n3nnc4ccccc43)CC2)ccc1[N+](=O)[O-]
InChIKey: XJSYOJOQDGPJLF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as [3H]-AEA hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 477.53, ALogP 3.19, HBA 8, HBD 1, PSA 126.5, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1)c1cc(N2CCN(C(=O)n3nnc4ccccc43)CC2)ccc1[N+](=O)[O-]
InChIKey: ZKPWWIYOQKBVFK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as [3H]-AEA hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 471.48, ALogP 3.38, HBA 8, HBD 1, PSA 126.5, QED 0.36
Compound (SMILES): O=C(NCCc1ccc(O)c(O)c1)n1nnc2ccccc21
InChIKey: XHWJEZMIKPEAFG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL assessed as [3H]-2-OG hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 10471 nM (pChEMBL 4.980000019073486)
Descriptors: MW 298.3, ALogP 1.64, HBA 6, HBD 3, PSA 100.27, QED 0.64
Compound (SMILES): O=C(N1CCN(c2ccccc2)CC1)n1nnc2ccccc21
InChIKey: MWFZDBOASDJVCY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as [3H]-AEA hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 307.36, ALogP 2.22, HBA 5, HBD 0, PSA 54.26, QED 0.69
Compound (SMILES): O=C(N1CCN(Cc2ccccc2)CC1)n1nnc2ccccc21
InChIKey: CVBAWHRQKGZPEN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as [3H]-AEA hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 321.38, ALogP 2.22, HBA 5, HBD 0, PSA 54.26, QED 0.73
Compound (SMILES): O=C(N1CCN(C/C=C/c2ccccc2)CC1)n1nnc2ccccc21
InChIKey: NUFJLSDHASNMOR-RMKNXTFCSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as [3H]-AEA hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 347.42, ALogP 2.73, HBA 5, HBD 0, PSA 54.26, QED 0.73
Compound (SMILES): O=C(N1CCC(Cc2ccccc2)CC1)n1nnc2ccccc21
InChIKey: RKPRATVIBISBFW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as [3H]-AEA hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 320.4, ALogP 3.35, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): O=C(N1CCN(Cc2ccc(F)cc2)CC1)n1nnc2ccccc21
InChIKey: KZPGFMGQQAJERK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as [3H]-AEA hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 339.37, ALogP 2.36, HBA 5, HBD 0, PSA 54.26, QED 0.72
Compound (SMILES): O=C(N1CCN(Cc2ccc(Cl)cc2)CC1)n1nnc2ccccc21
InChIKey: QAZITZZINARLBU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as [3H]-AEA hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 355.83, ALogP 2.87, HBA 5, HBD 0, PSA 54.26, QED 0.71
Compound (SMILES): O=C(N1CCN(Cc2ccc(Br)cc2)CC1)n1nnc2ccccc21
InChIKey: QRUVSFSFNFOCQH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as [3H]-AEA hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 400.28, ALogP 2.98, HBA 5, HBD 0, PSA 54.26, QED 0.66
Compound (SMILES): O=C(N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1)n1nnc2ccccc21
InChIKey: AZDMVLYSBMSUEL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as [3H]-AEA hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 366.38, ALogP 2.13, HBA 7, HBD 0, PSA 97.4, QED 0.52
Compound (SMILES): O=C(N1CCN(Cc2cccc(Cl)c2)CC1)n1nnc2ccccc21
InChIKey: QQCWAELFGXREHO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as [3H]-AEA hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 355.83, ALogP 2.87, HBA 5, HBD 0, PSA 54.26, QED 0.71
Compound (SMILES): O=C(N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)n1nnc2ccccc21
InChIKey: KVPRSLKRVLHJKI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as [3H]-AEA hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 366.38, ALogP 2.13, HBA 7, HBD 0, PSA 97.4, QED 0.52
Compound (SMILES): O=C(O)c1cccc(CN2CCN(C(=O)n3nnc4ccccc43)CC2)c1
InChIKey: KJDMWYJYACOMEW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as [3H]-AEA hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 27542 nM (pChEMBL 4.559999942779541)
Descriptors: MW 365.39, ALogP 1.92, HBA 6, HBD 1, PSA 91.56, QED 0.76
Compound (SMILES): CN(C)C(=O)c1cccc(CN2CCN(C(=O)n3nnc4ccccc43)CC2)c1
InChIKey: MYVWXEIZEIKNOS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as [3H]-AEA hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 392.46, ALogP 1.92, HBA 6, HBD 0, PSA 74.57, QED 0.68
Compound (SMILES): O=C(c1cccc(CN2CCN(C(=O)n3nnc4ccccc43)CC2)c1)N1CCCCC1
InChIKey: XCIPQKNYTRLMII-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as [3H]-AEA hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 432.53, ALogP 2.84, HBA 6, HBD 0, PSA 74.57, QED 0.64
Compound (SMILES): CN1CCN(C(=O)c2cccc(CN3CCN(C(=O)n4nnc5ccccc54)CC3)c2)CC1
InChIKey: TZFCIGJOLOZNDQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as [3H]-AEA hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 447.54, ALogP 1.6, HBA 7, HBD 0, PSA 77.81, QED 0.61
Compound (SMILES): O=C(NC1CCCCC1)c1cccc(CN2CCN(C(=O)n3nnc4ccccc43)CC2)c1
InChIKey: REMFBSJNHDVKJY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as [3H]-AEA hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 446.56, ALogP 3.28, HBA 6, HBD 1, PSA 83.36, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1)c1cccc(CN2CCN(C(=O)n3nnc4ccccc43)CC2)c1
InChIKey: DCVLGQNYMNDDTI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as [3H]-AEA hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 440.51, ALogP 3.47, HBA 6, HBD 1, PSA 83.36, QED 0.53
Compound (SMILES): O=C(N1CCN(Cc2ccc(-c3ccccc3)cc2)CC1)n1nnc2ccccc21
InChIKey: NQRBCJVLTLKGSN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as [3H]-AEA hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 397.48, ALogP 3.88, HBA 5, HBD 0, PSA 54.26, QED 0.53
Compound (SMILES): C/C(=N\NC(=O)CCN1c2ccccc2Sc2ccccc21)C1=C(O)c2ccccc2C1=O
InChIKey: HZIZCYXJNLIXEH-JVWAILMASA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human FTase using dansyl-GCVLS as substrate after 15 mins by fluorimetric analysis
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 455.54, ALogP 5.34, HBA 6, HBD 2, PSA 82, QED 0.4
Compound (SMILES): Cc1c2c(nn1CC(=O)N1c3ccccc3Sc3ccccc31)-c1ccccc1C2=O
InChIKey: CFMUQEVLUZSUDW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human FTase using dansyl-GCVLS as substrate after 15 mins by fluorimetric analysis
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 423.5, ALogP 5.23, HBA 5, HBD 0, PSA 55.2, QED 0.39
Compound (SMILES): O=C(O)CSc1nnc(-c2cccs2)[nH]1
InChIKey: MAZQOFWUNXOPKQ-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 241.3, ALogP 1.71, HBA 5, HBD 2, PSA 78.87, QED 0.8
Compound (SMILES): O=C(COC(=O)c1ccc(NC(=O)c2cccc(O)c2)cc1)c1ccc(Cl)cc1
InChIKey: WVBXAXVBWKEIBM-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant His-tagged SENP1 catalytic domain expressed in Escherichia coli BL21(DE3) using His-tagged deltaRanGAP-SUMO2 as substrate incubated for 10 mins prior to substrate addition measured after 45 mins by SDS-PAGE analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 409.83, ALogP 4.34, HBA 5, HBD 2, PSA 92.7, QED 0.47
Compound (SMILES): Nc1cccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3)cc2)c1
InChIKey: HMQMCWVZAOTEDW-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant His-tagged SENP1 catalytic domain expressed in Escherichia coli BL21(DE3) using His-tagged deltaRanGAP-SUMO2 as substrate incubated for 10 mins prior to substrate addition measured after 45 mins by SDS-PAGE analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.84, ALogP 4.21, HBA 5, HBD 2, PSA 98.49, QED 0.36
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3)cc2)cc1OC
InChIKey: CDXDZTZPLXPWFS-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant His-tagged SENP1 catalytic domain expressed in Escherichia coli BL21(DE3) using His-tagged deltaRanGAP-SUMO2 as substrate incubated for 10 mins prior to substrate addition measured after 45 mins by SDS-PAGE analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 453.88, ALogP 4.65, HBA 6, HBD 1, PSA 90.93, QED 0.39
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3)cc2)cc1OCC
InChIKey: CCRQGVWHUONMOK-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant His-tagged SENP1 catalytic domain expressed in Escherichia coli BL21(DE3) using His-tagged deltaRanGAP-SUMO2 as substrate incubated for 10 mins prior to substrate addition measured after 45 mins by SDS-PAGE analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.93, ALogP 5.43, HBA 6, HBD 1, PSA 90.93, QED 0.31
Compound (SMILES): O=C(COC(=O)c1ccc(NC(=O)c2cccc(OCc3ccccc3)c2)cc1)c1ccc(Cl)cc1
InChIKey: CYKYMBAFNWGXGM-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant His-tagged SENP1 catalytic domain expressed in Escherichia coli BL21(DE3) using His-tagged deltaRanGAP-SUMO2 as substrate incubated for 10 mins prior to substrate addition measured after 45 mins by SDS-PAGE analysis
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 499.95, ALogP 6.21, HBA 5, HBD 1, PSA 81.7, QED 0.22
Compound (SMILES): O=C(COC(=O)c1ccc(NC(=O)c2cccc(Br)c2)cc1)c1ccc(Cl)cc1
InChIKey: JJRIUMZXMAWBNV-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant His-tagged SENP1 catalytic domain expressed in Escherichia coli BL21(DE3) using His-tagged deltaRanGAP-SUMO2 as substrate incubated for 10 mins prior to substrate addition measured after 45 mins by SDS-PAGE analysis
Measurement: IC50 = 1175 nM (pChEMBL 5.929999828338623)
Descriptors: MW 472.72, ALogP 5.39, HBA 4, HBD 1, PSA 72.47, QED 0.39
Compound (SMILES): O=C(COC(=O)c1ccc(NC(=O)c2cccc(F)c2)cc1)c1ccc(Cl)cc1
InChIKey: VFNBGKUSQVNYEG-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant His-tagged SENP1 catalytic domain expressed in Escherichia coli BL21(DE3) using His-tagged deltaRanGAP-SUMO2 as substrate incubated for 10 mins prior to substrate addition measured after 45 mins by SDS-PAGE analysis
Measurement: IC50 = 1735 nM (pChEMBL 5.760000228881836)
Descriptors: MW 411.82, ALogP 4.77, HBA 4, HBD 1, PSA 72.47, QED 0.47
Compound (SMILES): O=C(COC(=O)c1ccc(NC(=O)c2ccccc2)cc1)c1ccc(Cl)cc1
InChIKey: KBRAAZYRIXSSAG-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant His-tagged SENP1 catalytic domain expressed in Escherichia coli BL21(DE3) using His-tagged deltaRanGAP-SUMO2 as substrate incubated for 10 mins prior to substrate addition measured after 45 mins by SDS-PAGE analysis
Measurement: IC50 = 3542 nM (pChEMBL 5.449999809265137)
Descriptors: MW 393.83, ALogP 4.63, HBA 4, HBD 1, PSA 72.47, QED 0.49
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3)cc2)c1
InChIKey: FGTDFTCAYYCPBY-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant His-tagged SENP1 catalytic domain expressed in Escherichia coli BL21(DE3) using His-tagged deltaRanGAP-SUMO2 as substrate incubated for 10 mins prior to substrate addition measured after 45 mins by SDS-PAGE analysis
Measurement: IC50 = 2385 nM (pChEMBL 5.619999885559082)
Descriptors: MW 423.85, ALogP 4.64, HBA 5, HBD 1, PSA 81.7, QED 0.44
Compound (SMILES): O=C(COC(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccc(Cl)cc1
InChIKey: VYFUWICMILCYGI-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant His-tagged SENP1 catalytic domain expressed in Escherichia coli BL21(DE3) using His-tagged deltaRanGAP-SUMO2 as substrate incubated for 10 mins prior to substrate addition measured after 45 mins by SDS-PAGE analysis
Measurement: IC50 = 1856 nM (pChEMBL 5.730000019073486)
Descriptors: MW 438.82, ALogP 4.54, HBA 6, HBD 1, PSA 115.61, QED 0.25
Compound (SMILES): CS(=O)(=O)N1CCC(NC(=O)N[C@@H]2CCN(Cc3ccc4cc(F)ccc4c3)C2)CC1
InChIKey: MRDALPNNBFAFFS-OAQYLSRUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 448.56, ALogP 2.28, HBA 4, HBD 2, PSA 81.75, QED 0.74
Compound (SMILES): O=C(NC1CCCCC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIKey: OPBFVYPMEXZXBT-OAQYLSRUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 369.48, ALogP 4.19, HBA 2, HBD 2, PSA 44.37, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIKey: RDMCKQZPMJRRCU-OAQYLSRUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 363.44, ALogP 4.37, HBA 2, HBD 2, PSA 44.37, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1CCO)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIKey: KNAOHDOGXQAJHN-JOCHJYFZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 407.49, ALogP 3.91, HBA 3, HBD 3, PSA 64.6, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1OCCCCO)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIKey: QXPNJBYJGHYSFV-HSZRJFAPSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 451.54, ALogP 4.53, HBA 4, HBD 3, PSA 73.83, QED 0.42
Compound (SMILES): O=C(Nc1ccc(OCCO)cc1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIKey: WVPFINARMGFUER-JOCHJYFZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 423.49, ALogP 3.75, HBA 4, HBD 3, PSA 73.83, QED 0.54
Compound (SMILES): CN(C)C(=O)COc1ccccc1NC(=O)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIKey: LNCPMCGJXXEQPA-JOCHJYFZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 464.54, ALogP 3.84, HBA 4, HBD 2, PSA 73.91, QED 0.56
Compound (SMILES): Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccccc3)C2)cc1C
InChIKey: LRGKBNQGXSOHEP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 by chemiluminescent assay
Measurement: IC50 = 42400 nM (pChEMBL 4.369999885559082)
Descriptors: MW 349.46, ALogP 4.08, HBA 4, HBD 0, PSA 45.03, QED 0.82
Compound (SMILES): Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(F)cc3)C2)cc1C
InChIKey: HRACPZWYKJGXAW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 by chemiluminescent assay
Measurement: IC50 = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 367.45, ALogP 4.22, HBA 4, HBD 0, PSA 45.03, QED 0.8
Compound (SMILES): Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(Cl)cc3)C2)cc1C
InChIKey: DAQHOGIVJRTPRJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 by chemiluminescent assay
Measurement: IC50 = 48600 nM (pChEMBL 4.309999942779541)
Descriptors: MW 383.9, ALogP 4.74, HBA 4, HBD 0, PSA 45.03, QED 0.75
Compound (SMILES): Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(Br)cc3)C2)cc1C
InChIKey: PKMJAEQVCSVHGQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 by chemiluminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.36, ALogP 4.85, HBA 4, HBD 0, PSA 45.03, QED 0.69
Compound (SMILES): Cc1ccc(C2CC(c3ccc(C)c(C)c3)=NN2C2=NC(=O)CS2)cc1
InChIKey: CKYMQKPEKCVHMI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 by chemiluminescent assay
Measurement: IC50 = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 363.49, ALogP 4.39, HBA 4, HBD 0, PSA 45.03, QED 0.79
Compound (SMILES): COc1ccc(C2CC(c3ccc(C)c(C)c3)=NN2C2=NC(=O)CS2)cc1
InChIKey: YKNCVASLEMNJKB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 by chemiluminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.49, ALogP 4.09, HBA 5, HBD 0, PSA 54.26, QED 0.81
Compound (SMILES): Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3cccc(Cl)c3)C2)cc1C
InChIKey: GTCMDSWLEXHQFN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 by chemiluminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 383.9, ALogP 4.74, HBA 4, HBD 0, PSA 45.03, QED 0.75
Compound (SMILES): COc1ccc(-n2ncc3c(SCC(=O)N4c5ccccc5CC4C)ncnc32)cc1
InChIKey: HCKDXWVTGCESGT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using ARLIED-NEpYTAREG substrate
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 431.52, ALogP 3.89, HBA 7, HBD 0, PSA 73.14, QED 0.35
Compound (SMILES): Cc1ccc2cc(C#N)c(SCC(=O)Nc3ccc4c(c3)OCO4)nc2c1
InChIKey: DYWLEDIMCIXSDA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 377.43, ALogP 3.87, HBA 6, HBD 1, PSA 84.24, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3c(C)c(C)ccc3cc2C#N)cc1C
InChIKey: GDIWCMFHHHSOBA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 375.5, ALogP 5.07, HBA 4, HBD 1, PSA 65.78, QED 0.65
Compound (SMILES): Cc1cccc2cc(C#N)c(SCC(=O)Nc3cccc(Cl)c3)nc12
InChIKey: LRATVBHDNYOMDW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 367.86, ALogP 4.8, HBA 4, HBD 1, PSA 65.78, QED 0.67
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc3c(C)cc(C)cc3cc2C#N)cc1
InChIKey: ORIMLLOCUNVKHP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 391.5, ALogP 4.85, HBA 5, HBD 1, PSA 75.01, QED 0.61
Compound (SMILES): Cc1ccc2sc(NC(=O)c3sc4ccccc4c3Cl)nc2c1
InChIKey: ILDKCZHUKPAAEW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 358.88, ALogP 5.73, HBA 4, HBD 1, PSA 41.99, QED 0.5
Compound (SMILES): COc1ccc2cc(C#N)c(SCC(=O)Nc3cccc(C)c3C)nc2c1
InChIKey: NVUUGYOKMMIQSO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 377.47, ALogP 4.46, HBA 5, HBD 1, PSA 75.01, QED 0.66
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCO3)N3CCCC4(CCCCC4)C3)cc2c1
InChIKey: HZMDOJYDKAZVJW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 462.6, ALogP 4.27, HBA 7, HBD 1, PSA 88.93, QED 0.62
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3-c3ccccc3)N3CCCC4(CCCCC4)C3)cc2c1
InChIKey: STJITWYCEVQUHG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 11180 nM (pChEMBL 4.949999809265137)
Descriptors: MW 468.61, ALogP 4.95, HBA 6, HBD 1, PSA 79.7, QED 0.46
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)C)N3CCCC4(CCCCC4)C3)cc2c1
InChIKey: ISFJSAHABZWIEI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 21240 nM (pChEMBL 4.670000076293945)
Descriptors: MW 434.59, ALogP 4.54, HBA 6, HBD 1, PSA 79.7, QED 0.65
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N(Cc3ccccc3)Cc3ccc(C(C)C)cc3)cc2c1
InChIKey: MGGNXNUUNTULRA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 546.72, ALogP 6.85, HBA 6, HBD 1, PSA 79.7, QED 0.22
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1
InChIKey: OJUQEVJHABXDKE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 559.72, ALogP 5.43, HBA 7, HBD 1, PSA 82.94, QED 0.29
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N(Cc3ccccc3)Cc3ccc(Cl)cc3)cc2c1
InChIKey: LGJADEQXWGFEMC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 9190 nM (pChEMBL 5.039999961853027)
Descriptors: MW 539.08, ALogP 6.38, HBA 6, HBD 1, PSA 79.7, QED 0.25
Compound (SMILES): COc1ccc(CN(Cc2ccccc2)C(c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2C2CCCC2)cc1
InChIKey: LTPROWWYOKJIER-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 13030 nM (pChEMBL 4.880000114440918)
Descriptors: MW 534.66, ALogP 5.74, HBA 7, HBD 1, PSA 88.93, QED 0.26
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N(Cc3ccccc3)Cc3ccccc3)cc2c1
InChIKey: ZXJOQYJBKYTKSL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 504.64, ALogP 5.73, HBA 6, HBD 1, PSA 79.7, QED 0.29
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCCC(C)C3)cc2c1
InChIKey: UKRJEPMGWHXYOU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 17120 nM (pChEMBL 4.769999980926514)
Descriptors: MW 406.53, ALogP 3.76, HBA 6, HBD 1, PSA 79.7, QED 0.71
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCC(C)CC3)cc2c1
InChIKey: CQSBGWQJGGPHDT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 20580 nM (pChEMBL 4.690000057220459)
Descriptors: MW 406.53, ALogP 3.76, HBA 6, HBD 1, PSA 79.7, QED 0.71
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCN(c4ccccc4F)CC3)cc2c1
InChIKey: ZIFSYWVUMUGMHD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 25090 nM (pChEMBL 4.599999904632568)
Descriptors: MW 487.58, ALogP 3.99, HBA 7, HBD 1, PSA 82.94, QED 0.46
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCN(c4nc5ccccc5s4)CC3)cc2c1
InChIKey: NOKAVHGQZBCDTJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 29980 nM (pChEMBL 4.519999980926514)
Descriptors: MW 526.67, ALogP 4.46, HBA 9, HBD 1, PSA 95.83, QED 0.36
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCN(c4ccc(F)cc4)CC3)cc2c1
InChIKey: SSAAXZVTNIBVFF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 30550 nM (pChEMBL 4.510000228881836)
Descriptors: MW 487.58, ALogP 3.99, HBA 7, HBD 1, PSA 82.94, QED 0.46
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCN(c4ccccc4)CC3)cc2c1
InChIKey: OVMGBYGGBPLWQL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 30710 nM (pChEMBL 4.510000228881836)
Descriptors: MW 469.59, ALogP 3.85, HBA 7, HBD 1, PSA 82.94, QED 0.48
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCCCC3)cc2c1
InChIKey: SIMCJJOQTKVNOO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 30850 nM (pChEMBL 4.510000228881836)
Descriptors: MW 392.51, ALogP 3.51, HBA 6, HBD 1, PSA 79.7, QED 0.73
Compound (SMILES): COc1ccc(N2CCN(C(c3cc4cc(C)ccc4[nH]c3=O)c3nnnn3C3CCCC3)CC2)cc1
InChIKey: WNSMOZDQMQCKRK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 499.62, ALogP 3.86, HBA 8, HBD 1, PSA 92.17, QED 0.43
Compound (SMILES): CCN1CCN(C(c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2C2CCCC2)CC1
InChIKey: UWVHRMUCWCGYDP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 421.55, ALogP 2.67, HBA 7, HBD 1, PSA 82.94, QED 0.68
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCN(C)CC3)cc2c1
InChIKey: MWCOMQTXFFEHFD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 407.52, ALogP 2.27, HBA 7, HBD 1, PSA 82.94, QED 0.71
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCN(c4ccc(O)cc4)CC3)cc2c1
InChIKey: SEEARGJAIZLHPY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 485.59, ALogP 3.56, HBA 8, HBD 2, PSA 103.17, QED 0.45
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)cc2c1
InChIKey: QGHCWLWUMMJDSL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 475.64, ALogP 3.98, HBA 7, HBD 1, PSA 82.94, QED 0.6
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCN(Cc4ccccc4)CC3)cc2c1
InChIKey: ALXPTGPECPQQFR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 483.62, ALogP 3.85, HBA 7, HBD 1, PSA 82.94, QED 0.45
Compound (SMILES): Cc1cc(C)c2cc(C(c3nnnn3C3CCCC3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1
InChIKey: AKYJDASJCBYEJC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 11110 nM (pChEMBL 4.949999809265137)
Descriptors: MW 474.65, ALogP 5.38, HBA 6, HBD 1, PSA 79.7, QED 0.55
Compound (SMILES): Cc1ccc2cc(C(c3nnnn3C3CCCC3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1C
InChIKey: ITUBPHYVARTYKN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 12120 nM (pChEMBL 4.920000076293945)
Descriptors: MW 474.65, ALogP 5.38, HBA 6, HBD 1, PSA 79.7, QED 0.55