lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2cccnc2)c(F)c1
InChIKey: URZMJARQWGKHCG-AWEZNQCLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human liver MAOA expressed in yeast
Measurement: Ki < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 339.33, ALogP 2.5, HBA 6, HBD 0, PSA 73.14, QED 0.73
Compound (SMILES): O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc(CO)nc2)c(F)c1
InChIKey: WOCKQPIYHQRKEQ-HNNXBMFYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human liver MAOA expressed in yeast
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 369.36, ALogP 2, HBA 7, HBD 1, PSA 93.37, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc(-c3cn4cccc(C)c4n3)cc2)CC1
InChIKey: DZWGDUHDXDFOQC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 470.62, ALogP 5.3, HBA 6, HBD 0, PSA 42.24, QED 0.31
Compound (SMILES): COCc1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1
InChIKey: KWLWZXFSQVDMNK-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human liver MAOA expressed in yeast
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 383.38, ALogP 2.65, HBA 7, HBD 0, PSA 82.37, QED 0.65
Compound (SMILES): C[C@@H](O)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1
InChIKey: CTVPYJMHXKDJPR-DOMZBBRYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human liver MAOA expressed in yeast
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 383.38, ALogP 2.56, HBA 7, HBD 1, PSA 93.37, QED 0.73
Compound (SMILES): CO[C@H](C)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1
InChIKey: WOUIMYHCKHCDBD-CJNGLKHVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human liver MAOA expressed in yeast
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 397.41, ALogP 3.21, HBA 7, HBD 0, PSA 82.37, QED 0.64
Compound (SMILES): C[C@H](O)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1
InChIKey: CTVPYJMHXKDJPR-WFASDCNBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human liver MAOA expressed in yeast
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 383.38, ALogP 2.56, HBA 7, HBD 1, PSA 93.37, QED 0.73
Compound (SMILES): Cc1cccn2cc(-c3ccc(OCCCCN4CCN(c5cccc(Cl)c5Cl)CC4)cc3)nc12
InChIKey: FBEPBNQZIQSTRT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor
Measurement: Ki = 54.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 509.48, ALogP 6.6, HBA 5, HBD 0, PSA 33.01, QED 0.25
Compound (SMILES): CO[C@@H](C)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1
InChIKey: WOUIMYHCKHCDBD-BBRMVZONSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human liver MAOA expressed in yeast
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 397.41, ALogP 3.21, HBA 7, HBD 0, PSA 82.37, QED 0.64
Compound (SMILES): CC(C)C(O)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1
InChIKey: PUBDUMTUCAPLSL-DJZRFWRSSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human liver MAOA expressed in yeast
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 411.44, ALogP 3.19, HBA 7, HBD 1, PSA 93.37, QED 0.67
Compound (SMILES): CC(C)(O)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1
InChIKey: BSLOFZJAJURMRP-HNNXBMFYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human liver MAOA expressed in yeast
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 397.41, ALogP 2.73, HBA 7, HBD 1, PSA 93.37, QED 0.71
Compound (SMILES): O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc(C(O)CO)nc2)c(F)c1
InChIKey: PUFSVZQLTJUKEE-PIVQAISJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human liver MAOA expressed in yeast
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 399.38, ALogP 1.53, HBA 8, HBD 2, PSA 113.6, QED 0.65
Compound (SMILES): O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc(C(O)C3CNC3)nc2)c(F)c1
InChIKey: FJIZGFOMLBITII-DJZRFWRSSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human liver MAOA expressed in yeast
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 424.44, ALogP 1.76, HBA 8, HBD 2, PSA 105.4, QED 0.62
Compound (SMILES): CN1CCN(CCCC(O)c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)CC1
InChIKey: AVYHLZIFMTVPKS-BWDMCYIDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human liver MAOA expressed in yeast
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 509.59, ALogP 2.57, HBA 9, HBD 1, PSA 99.85, QED 0.47
Compound (SMILES): O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc(C(O)CN3CCOCC3)nc2)c(F)c1
InChIKey: RAGWPQFFUXAZND-HXBUSHRASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human liver MAOA expressed in yeast
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 468.49, ALogP 1.87, HBA 9, HBD 1, PSA 105.84, QED 0.56
Compound (SMILES): CC(=O)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1
InChIKey: DRCFWCXASYWELH-HNNXBMFYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human liver MAOA expressed in yeast
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 381.37, ALogP 2.71, HBA 7, HBD 0, PSA 90.21, QED 0.63
Compound (SMILES): O=C(c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1)C1CNC1
InChIKey: FVIKSWUXIHTDIL-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human liver MAOA expressed in yeast
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 422.42, ALogP 1.91, HBA 8, HBD 1, PSA 102.24, QED 0.61
Compound (SMILES): O=C(Cn1ccnc1)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1
InChIKey: OPZCLJWDQNPUHB-KRWDZBQOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human liver MAOA expressed in yeast
Measurement: Ki > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 447.43, ALogP 2.58, HBA 9, HBD 0, PSA 108.03, QED 0.4
Compound (SMILES): Cc1cn(CC(=O)c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)cn1
InChIKey: CKVMUGZRWPZHCY-SFHVURJKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human liver MAOA expressed in yeast
Measurement: Ki > 5600 nM (pChEMBL 5.251999855041504)
Descriptors: MW 461.46, ALogP 2.89, HBA 9, HBD 0, PSA 108.03, QED 0.39
Compound (SMILES): Cc1cn(CC(=O)c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)c(C)n1
InChIKey: GQBMBLANEWOVCJ-IBGZPJMESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human liver MAOA expressed in yeast
Measurement: Ki > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 475.48, ALogP 3.2, HBA 9, HBD 0, PSA 108.03, QED 0.38
Compound (SMILES): Cc1nccn1CC(=O)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1
InChIKey: ITMSPKNBOCNPGW-SFHVURJKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human liver MAOA expressed in yeast
Measurement: Ki > 89000 nM (pChEMBL 4.051000118255615)
Descriptors: MW 461.46, ALogP 2.89, HBA 9, HBD 0, PSA 108.03, QED 0.39
Compound (SMILES): CCc1nccn1CC(=O)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1
InChIKey: OYTZWPYVHBHOPU-SFHVURJKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human liver MAOA expressed in yeast
Measurement: Ki > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 475.48, ALogP 3.15, HBA 9, HBD 0, PSA 108.03, QED 0.36
Compound (SMILES): Cc1cnc(C)n1CC(=O)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1
InChIKey: SLBLVSSPDCNCSA-IBGZPJMESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human liver MAOA expressed in yeast
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 475.48, ALogP 3.2, HBA 9, HBD 0, PSA 108.03, QED 0.38
Compound (SMILES): CN1CCN(CCCC(=O)c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)CC1
InChIKey: LRYOKJHAVXZNBC-NRFANRHFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human liver MAOA expressed in yeast
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 507.57, ALogP 2.71, HBA 9, HBD 0, PSA 96.69, QED 0.41
Compound (SMILES): O=C(CCCN1CCOCC1)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1
InChIKey: QKKONFJQICNRCP-FQEVSTJZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human liver MAOA expressed in yeast
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 494.53, ALogP 2.8, HBA 9, HBD 0, PSA 102.68, QED 0.42
Compound (SMILES): O=C(CC1CCNCC1)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1
InChIKey: RGVKJPIMWPUCPK-IBGZPJMESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human liver MAOA expressed in yeast
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 464.5, ALogP 3.08, HBA 8, HBD 1, PSA 102.24, QED 0.54
Compound (SMILES): O=C(c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1)C1CCNCC1
InChIKey: ISABXSXIPDNJJE-SFHVURJKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human liver MAOA expressed in yeast
Measurement: Ki > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 450.47, ALogP 2.69, HBA 8, HBD 1, PSA 102.24, QED 0.58
Compound (SMILES): NC(=O)CNCc1ccc(OCc2cccc(F)c2)cc1
InChIKey: UZDHMFDYNZICFG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain mitochondria MAOA by radioenzymatic assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 288.32, ALogP 1.98, HBA 3, HBD 2, PSA 64.35, QED 0.82
Compound (SMILES): NC(=O)CNCc1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: OIWXOGDFIRHEKD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain mitochondria MAOA by radioenzymatic assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 304.78, ALogP 2.49, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): NC(=O)CNCc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: RHNXUKDDIOAEGX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain mitochondria MAOA by radioenzymatic assay
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 315.33, ALogP 1.75, HBA 5, HBD 2, PSA 107.49, QED 0.57
Compound (SMILES): C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
InChIKey: NEMGRZFTLSKBAP-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain mitochondria MAOB by radioenzymatic assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 302.35, ALogP 2.37, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): C[C@H](NCc1ccc(OCc2cccc(Cl)c2)cc1)C(N)=O
InChIKey: JFADNUHMEURSIM-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain mitochondria MAOB by radioenzymatic assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 318.8, ALogP 2.88, HBA 3, HBD 2, PSA 64.35, QED 0.82
Compound (SMILES): C[C@@H](NCc1ccc(OCc2cccc(Cl)c2)cc1)C(N)=O
InChIKey: JFADNUHMEURSIM-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain mitochondria MAOA by radioenzymatic assay
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 318.8, ALogP 2.88, HBA 3, HBD 2, PSA 64.35, QED 0.82
Compound (SMILES): C[C@H](NCc1ccc(OCc2ccc(Cl)cc2)cc1)C(N)=O
InChIKey: JAJNPDROJVQSPW-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain mitochondria MAOB by radioenzymatic assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 318.8, ALogP 2.88, HBA 3, HBD 2, PSA 64.35, QED 0.82
Compound (SMILES): NC(=O)[C@H](CO)NCc1ccc(OCc2ccccc2)cc1
InChIKey: JMIJOQDPXHRPOI-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain mitochondria MAOA by radioenzymatic assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 300.36, ALogP 1.2, HBA 4, HBD 3, PSA 84.58, QED 0.68
Compound (SMILES): NC(=O)[C@H](CO)NCc1ccc(OCc2cccc(F)c2)cc1
InChIKey: UTIKAYGNKRMHTP-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain mitochondria MAOA by radioenzymatic assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 318.35, ALogP 1.34, HBA 4, HBD 3, PSA 84.58, QED 0.69
Compound (SMILES): NC(=O)[C@H](CO)NCc1ccc(OCc2cccc(Cl)c2)cc1
InChIKey: WYDCYPPIJUASJE-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain mitochondria MAOA by radioenzymatic assay
Measurement: IC50 = 84600 nM (pChEMBL 4.070000171661377)
Descriptors: MW 334.8, ALogP 1.85, HBA 4, HBD 3, PSA 84.58, QED 0.69
Compound (SMILES): NC(=O)[C@@H](CO)NCc1ccc(OCc2cccc(Cl)c2)cc1
InChIKey: WYDCYPPIJUASJE-MRXNPFEDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain mitochondria MAOA by radioenzymatic assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 334.8, ALogP 1.85, HBA 4, HBD 3, PSA 84.58, QED 0.69
Compound (SMILES): NC(=O)[C@H](CO)NCc1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: NKJUZCSUSIWWQG-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain mitochondria MAOB by radioenzymatic assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 334.8, ALogP 1.85, HBA 4, HBD 3, PSA 84.58, QED 0.69
Compound (SMILES): NC(=O)[C@H](CO)NCc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: XVFXQICJBNSYEW-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain mitochondria MAOB by radioenzymatic assay
Measurement: IC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 345.36, ALogP 1.11, HBA 6, HBD 3, PSA 127.72, QED 0.46
Compound (SMILES): NC(=O)[C@@H](NCc1ccc(OCc2ccccc2)cc1)c1ccccc1
InChIKey: AROJRYZKACVPEC-NRFANRHFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain mitochondria MAOB by radioenzymatic assay
Measurement: IC50 = 73800 nM (pChEMBL 4.130000114440918)
Descriptors: MW 346.43, ALogP 3.58, HBA 3, HBD 2, PSA 64.35, QED 0.66
Compound (SMILES): NC(=O)[C@@H](NCc1ccc(OCc2cccc(F)c2)cc1)c1ccccc1
InChIKey: HCSMEIBTXUDXFF-NRFANRHFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain mitochondria MAOA by radioenzymatic assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 364.42, ALogP 3.72, HBA 3, HBD 2, PSA 64.35, QED 0.64
Compound (SMILES): NC(=O)[C@@H](NCc1ccc(OCc2cccc(Cl)c2)cc1)c1ccccc1
InChIKey: UGAZPYAMTAVKDF-NRFANRHFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain mitochondria MAOB by radioenzymatic assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 380.88, ALogP 4.24, HBA 3, HBD 2, PSA 64.35, QED 0.61
Compound (SMILES): C[C@@H](C(N)=O)N1CCc2cc(OCc3cccc(F)c3)ccc2C1
InChIKey: DGSOEQBFSBHRJZ-ZDUSSCGKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain mitochondria MAOA by radioenzymatic assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 328.39, ALogP 2.64, HBA 3, HBD 1, PSA 55.56, QED 0.92
Compound (SMILES): C[C@H](C(N)=O)N1CCc2cc(OCc3cccc(F)c3)ccc2C1
InChIKey: DGSOEQBFSBHRJZ-CYBMUJFWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain mitochondria MAOB by radioenzymatic assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 328.39, ALogP 2.64, HBA 3, HBD 1, PSA 55.56, QED 0.92
Compound (SMILES): O=C1Nc2cc(Cl)ccc2Nc2ccccc21
InChIKey: YVWNDABPZGGQFE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 244.68, ALogP 3.65, HBA 2, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): O=c1[nH]c2ccccc2c(=O)c2ccccc12
InChIKey: USJALFVAJSYMSN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 223.23, ALogP 2.04, HBA 2, HBD 1, PSA 49.93, QED 0.63
Compound (SMILES): O=C1Nc2ccccc2S(=O)(=O)c2ccccc21
InChIKey: QQJWUMVPNHSILZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 259.29, ALogP 2.09, HBA 3, HBD 1, PSA 63.24, QED 0.79
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(N)=O)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: IQHOGIMNAWJGAN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 380.83, ALogP 3.51, HBA 3, HBD 2, PSA 93.02, QED 0.73
Compound (SMILES): O=C1Nc2ccccc2C(O)c2ccccc21
InChIKey: MVDLFUHQOPGQGH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 225.25, ALogP 2.33, HBA 2, HBD 2, PSA 49.33, QED 0.72
Compound (SMILES): Nc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)c1
InChIKey: QXWBRFSVARVGTR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 372.2, ALogP 2.92, HBA 5, HBD 3, PSA 109.85, QED 0.7
Compound (SMILES): COc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)c1
InChIKey: IVJKAHLLTMTXAN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.21, ALogP 3.35, HBA 5, HBD 2, PSA 93.06, QED 0.79
Compound (SMILES): CCC(=O)Nc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)c1
InChIKey: NWAAWAINAAODTR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 428.26, ALogP 3.69, HBA 5, HBD 3, PSA 112.93, QED 0.62
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(=O)c3ccccc3)c2)c1Br
InChIKey: VXLRVGCHBXLATN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 476.3, ALogP 4.59, HBA 5, HBD 3, PSA 112.93, QED 0.46
Compound (SMILES): CC(C)NC(=O)Nc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)c1
InChIKey: LKCRHCAPAVALHA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 457.3, ALogP 3.87, HBA 5, HBD 4, PSA 124.96, QED 0.5
Compound (SMILES): COC(=O)Nc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)c1
InChIKey: WBABSCZMWNWQAQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 430.23, ALogP 3.52, HBA 6, HBD 3, PSA 122.16, QED 0.64
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)c1Br
InChIKey: KEBYYFHCFUZJPG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 530.35, ALogP 4.28, HBA 6, HBD 3, PSA 130, QED 0.4
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2cccc(NCc3ccccc3)c2)c1Br
InChIKey: XEQPGVUGYAUMSA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 462.32, ALogP 4.95, HBA 5, HBD 3, PSA 95.86, QED 0.44
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2cccc(OCc3ccccc3)c2)c1Br
InChIKey: GSQNETMICDITMP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 463.31, ALogP 4.92, HBA 5, HBD 2, PSA 93.06, QED 0.49
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2cccc(NCC3CCCCC3)c2)c1Br
InChIKey: OCRWYXBQYMOYEH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 468.37, ALogP 5.33, HBA 5, HBD 3, PSA 95.86, QED 0.48
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCCCC3)c2)c1Br
InChIKey: RXDVFLTWXCTCEX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 454.34, ALogP 5.08, HBA 5, HBD 3, PSA 95.86, QED 0.54
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCCC3)c2)c1Br
InChIKey: RHTGXEZHVLVJPL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 440.32, ALogP 4.69, HBA 5, HBD 3, PSA 95.86, QED 0.58
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCCCCC3)c2)c1Br
InChIKey: ORZCRAPJJYNASP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 468.37, ALogP 5.47, HBA 5, HBD 3, PSA 95.86, QED 0.47
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCOCC3)c2)c1Br
InChIKey: SEPNCGVQVYWECA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 456.31, ALogP 3.93, HBA 6, HBD 3, PSA 105.09, QED 0.58
Compound (SMILES): CC1(C)CC(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)c2)CC(C)(C)C1
InChIKey: OSQARHVGUZHHGT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 510.45, ALogP 6.36, HBA 5, HBD 3, PSA 95.86, QED 0.4
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCNCC3)c2)c1Br
InChIKey: NGWCKYDLZNQQKZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 455.33, ALogP 3.5, HBA 6, HBD 4, PSA 107.89, QED 0.51
Compound (SMILES): CC(=O)N1CCC(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)c2)CC1
InChIKey: BUFGKAAYFGVTPN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 497.37, ALogP 3.76, HBA 6, HBD 3, PSA 116.17, QED 0.53
Compound (SMILES): COC(=O)N1CCC(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)c2)CC1
InChIKey: SWVGQQXMWXNWBU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 513.37, ALogP 3.98, HBA 7, HBD 3, PSA 125.4, QED 0.51
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(NCc2ccccc2)n1
InChIKey: OPXXZGPYCSWTPA-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 320.35, ALogP 3.53, HBA 5, HBD 3, PSA 87.14, QED 0.64
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccccc2)n1
InChIKey: POORMKCKTPLEDJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 306.32, ALogP 3.66, HBA 5, HBD 3, PSA 87.14, QED 0.67
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1
InChIKey: LYNBNVBMAGDJRW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 322.32, ALogP 3.37, HBA 6, HBD 4, PSA 107.37, QED 0.57
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc(O)cc2)n1
InChIKey: OZHJZVONMLIEPV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 322.32, ALogP 3.37, HBA 6, HBD 4, PSA 107.37, QED 0.53
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(F)c2)n1
InChIKey: DTMZXHDQZQLTHA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SYK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 324.32, ALogP 3.8, HBA 5, HBD 3, PSA 87.14, QED 0.66
Compound (SMILES): Cc1cccc(Nc2nccc(Nc3ccccc3C(=O)O)n2)c1
InChIKey: ROIWTEBVYRJZEG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 320.35, ALogP 3.97, HBA 5, HBD 3, PSA 87.14, QED 0.66
Compound (SMILES): Cc1ccc(Nc2nccc(Nc3ccccc3C(=O)O)n2)cc1F
InChIKey: BQWUBCRDJPIJAT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK4
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 338.34, ALogP 4.11, HBA 5, HBD 3, PSA 87.14, QED 0.65
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIKey: MHWHPWMWKYXCRJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKE
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 351.32, ALogP 3.57, HBA 7, HBD 3, PSA 130.28, QED 0.45
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: CQEYCBQCCXTCKH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 391.43, ALogP 3.5, HBA 7, HBD 3, PSA 99.61, QED 0.59
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3cn[nH]c3c2)n1
InChIKey: YMIJUBCSOKSFRU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3[nH]ncc3c2)n1
InChIKey: GCBJDOWIQHMCMR-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 4, PSA 115.82, QED 0.44
Compound (SMILES): O=C(O)c1ccccc1Nc1nc(Nc2ccccc2)ncc1F
InChIKey: HBJUFAHIACMPFY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as substrate by coupled enzyme assay
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 324.31, ALogP 3.8, HBA 5, HBD 3, PSA 87.14, QED 0.66
Compound (SMILES): O=C(O)c1ccccc1Nc1nc(Nc2cccc(O)c2)ncc1F
InChIKey: UMIUXVPQKJLPJE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 340.31, ALogP 3.51, HBA 6, HBD 4, PSA 107.37, QED 0.56
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2
InChIKey: RTGDFNSFWBGLEC-SYZQJQIISA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 433.5, ALogP 2.52, HBA 8, HBD 1, PSA 94.53, QED 0.47
Compound (SMILES): NC(=O)c1ccccc1Nc1ccnc(Nc2ccccc2)n1
InChIKey: TVKTVNQGZQPCAT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of TNF-alpha-stimulated phosphorylation of c-Jun in HepG2 cells
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 305.34, ALogP 3.06, HBA 5, HBD 3, PSA 92.93, QED 0.67
Compound (SMILES): NC(=O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1
InChIKey: QHPKKGUGRGRSGA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of TNF-alpha-stimulated phosphorylation of c-Jun in HepG2 cells
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 321.34, ALogP 2.77, HBA 6, HBD 4, PSA 113.16, QED 0.57
Compound (SMILES): O=S(=O)(O)c1cccc2c(-c3ccc(Nc4ccccc4)c4c(S(=O)(=O)O)cccc34)ccc(Nc3ccccc3)c12
InChIKey: SBYQPEKNMQWJQO-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human recombinant Alpha-synuclein assessed as dissociation constant by fluorometric method
Measurement: Kd = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 596.69, ALogP 7.64, HBA 6, HBD 4, PSA 132.8, QED 0.14
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3
InChIKey: YJGQAUOQIDQXIT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human kappa opioid receptors expressed in CHO cell membrane
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 314.43, ALogP 3.09, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCNC(=O)Oc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3
InChIKey: ZNJDUQHDGFWNKK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptors expressed in CHO cell membrane
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 328.46, ALogP 3.48, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)C13CCCCC1C(C2)N(CC1CC1)CC3
InChIKey: SGHKXPYOPVKZJP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human kappa opioid receptors expressed in CHO cell membrane
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 354.49, ALogP 3.87, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CCNC(=O)Oc1ccc2c(c1)C13CCCCC1C(C2)N(CC1CC1)CC3
InChIKey: RVWFZRGYOXCUSN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human kappa opioid receptors expressed in CHO cell membrane
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 368.52, ALogP 4.26, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): O=C(Nc1ccccc1)Oc1ccc2c(c1)C13CCCCC1C(C2)N(CC1CC1)CC3
InChIKey: PNQVNINMHSUQSR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human kappa opioid receptors expressed in CHO cell membrane
Measurement: Ki = 0.046 nM (pChEMBL 10.34000015258789)
Descriptors: MW 416.57, ALogP 5.77, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): O=C(NCc1ccccc1)Oc1ccc2c(c1)C13CCCCC1C(C2)N(CC1CC1)CC3
InChIKey: VSBFHNWLJXFFTK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human kappa opioid receptors expressed in CHO cell membrane
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 430.59, ALogP 5.44, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)C13CCCCC1C(C2)N(CC1CCC1)CC3
InChIKey: NHTWPKUCTUYFEM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human kappa opioid receptors expressed in CHO cell membrane
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 368.52, ALogP 4.26, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCNC(=O)Oc1ccc2c(c1)C13CCCCC1C(C2)N(CC1CCC1)CC3
InChIKey: CDJRHRPFKCSONV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human kappa opioid receptors expressed in CHO cell membrane
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 382.55, ALogP 4.65, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1)Oc1ccc2c(c1)C13CCCCC1C(C2)N(CC1CCC1)CC3
InChIKey: UDWPHJLFGHTIHV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human kappa opioid receptors expressed in CHO cell membrane
Measurement: Ki = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 430.59, ALogP 6.16, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): O=C(NCc1ccccc1)Oc1ccc2c(c1)C13CCCCC1C(C2)N(CC1CCC1)CC3
InChIKey: VTNMTWBEHGIRGV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human kappa opioid receptors expressed in CHO cell membrane
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 444.62, ALogP 5.83, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): CC(=O)Oc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1
InChIKey: DPIAJERHFDBLPT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.31, ALogP 3.69, HBA 4, HBD 0, PSA 56.51, QED 0.53
Compound (SMILES): CCc1c(Cc2ccccc2)n(COCc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c(=O)[nH]c1=O
InChIKey: LWMUSGSRALRQNV-XKZIYDEJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 464.47, ALogP 2.57, HBA 7, HBD 3, PSA 138.69, QED 0.24
Compound (SMILES): CCc1c(Cc2cc(C)cc(C)c2)n(COCc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c(=O)[nH]c1=O
InChIKey: QBMNFDFNTDZHAM-CFRMEGHHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 492.53, ALogP 3.19, HBA 7, HBD 3, PSA 138.69, QED 0.22
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.CCC(C)C(=O)[C@]12C(=O)[C@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C(=O)C(CC=C(C)C)=C2O
InChIKey: WIICJABXEBVWEP-DHDIBXNPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine transporter (unknown origin) assessed as suppression of synaptosomal uptake of norepinephrine
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 550.82, ALogP 9.38, HBA 4, HBD 1, PSA 71.44, QED 0.19
Compound (SMILES): CC(C)c1c(Cc2ccccc2)n(COCc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c(=O)[nH]c1=O
InChIKey: LCSTYDSAUMAZOK-XKZIYDEJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 478.5, ALogP 3.13, HBA 7, HBD 3, PSA 138.69, QED 0.23
Compound (SMILES): Cc1cc(C)cc(Cc2c(C(C)C)c(=O)[nH]c(=O)n2COCc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c1
InChIKey: VAILRUBYKONNMR-CFRMEGHHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 506.56, ALogP 3.75, HBA 7, HBD 3, PSA 138.69, QED 0.22
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccc(Cc2ccccc2)c1
InChIKey: CRUSKPJMJZAOMS-WJDWOHSUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 282.3, ALogP 2.99, HBA 3, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): O=Cc1ccc(-c2cc(-c3cccc(C=O)c3)c(O)c(O)c(=O)c2O)cc1
InChIKey: UOEBXVRPPQGTQS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 362.34, ALogP 3.12, HBA 6, HBD 3, PSA 111.9, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccc(OCc2ccccc2)cc1)NC1(C(=O)NCCc2c[nH]c3ccccc23)CCNCC1
InChIKey: AOJOYIPTDUCKBP-NTCAYCPXSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of SIRT1
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 522.65, ALogP 4.36, HBA 4, HBD 4, PSA 95.25, QED 0.23
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XHRJGHCQQPETRH-KQYNXXCUSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 286.68, ALogP -0.91, HBA 8, HBD 3, PSA 113.52, QED 0.61
Compound (SMILES): CSc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ZDRFDHHANOYUTE-IOSLPCCCSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP01
Assay: Binding affinity to Mycobacterium tuberculosis purine nucleoside phosphorylase by spectrophotometric analysis
Measurement: Kd = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.32, ALogP -0.84, HBA 9, HBD 3, PSA 113.52, QED 0.5
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O
InChIKey: HZQDCMWJEBCWBR-UUOKFMHZSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 259.22, ALogP -2.7, HBA 8, HBD 5, PSA 151.06, QED 0.4
Compound (SMILES): Nc1cccc(-c2c(Cl)nc(NC3CCC3)c(=O)n2CC(=O)NCc2ccc(C3=NCCN3)cc2)c1
InChIKey: HELGBHFYHFCUBO-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 506.01, ALogP 2.78, HBA 8, HBD 4, PSA 126.43, QED 0.35
Compound (SMILES): N=C(NN)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)cc1
InChIKey: IRUBCSCCMZHHEI-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a
Measurement: IC50 = 7020 nM (pChEMBL 5.150000095367432)
Descriptors: MW 494.99, ALogP 2.22, HBA 8, HBD 6, PSA 163.94, QED 0.09
Compound (SMILES): N=C(N)c1ccc(S(=O)(=O)NCCn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)cc1
InChIKey: SDKQVJOMLLWQKD-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 516.03, ALogP 2.37, HBA 8, HBD 5, PSA 168.98, QED 0.17
Compound (SMILES): Nc1cccc(-c2c(Cl)nc(NC3CCC3)c(=O)n2CC(=O)NCc2ccc3c(N)noc3c2)c1
InChIKey: YQPZEPGVMQMDQI-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 493.96, ALogP 3.15, HBA 9, HBD 4, PSA 154.09, QED 0.29
Compound (SMILES): N=C(N)c1ccc(C(=O)NCCn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)cc1
InChIKey: VTUJEKULEDMDSE-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 479.97, ALogP 2.82, HBA 7, HBD 5, PSA 151.91, QED 0.19
Compound (SMILES): NC1=NCCSc2cc(CNC(=O)Cn3c(-c4cccc(N)c4)c(Cl)nc(NC4CCC4)c3=O)ccc21
InChIKey: DAJGBJRYEALKQA-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 538.08, ALogP 3.24, HBA 9, HBD 4, PSA 140.42, QED 0.34
Compound (SMILES): NCc1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)cc1
InChIKey: MMGDHPDFKPQSQJ-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 466.97, ALogP 2.89, HBA 7, HBD 4, PSA 128.06, QED 0.38
Compound (SMILES): Nc1cccc(-c2c(Cl)nc(NC3CCC3)c(=O)n2CC(=O)NCc2ccc3c(N)nsc3c2)c1
InChIKey: MUPFANVTHIEROV-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 510.02, ALogP 3.62, HBA 9, HBD 4, PSA 140.95, QED 0.28
Compound (SMILES): Nc1cccc(-c2c(Cl)nc(NC3CCC3)c(=O)n2CC(=O)NCc2ccc3c(N)n[nH]c(=O)c3c2)c1
InChIKey: IBFGWMAGFFTUJG-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 520.98, ALogP 2.25, HBA 9, HBD 5, PSA 173.81, QED 0.23
Compound (SMILES): Nc1cccc(-c2c(Cl)nc(NC3CCC3)c(=O)n2CC(=O)NCc2ccc3c(N)nccc3c2)c1
InChIKey: HRYFJQYDZWRTSR-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.99, ALogP 3.56, HBA 8, HBD 4, PSA 140.95, QED 0.28
Compound (SMILES): Nc1cccc(-c2c(Cl)nc(NC3CCC3)c(=O)n2CC(=O)NCc2ccnc(N)n2)c1
InChIKey: JLWGOTTZQKBHMS-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 454.92, ALogP 1.8, HBA 9, HBD 4, PSA 153.84, QED 0.39
Compound (SMILES): Nc1cccc(-c2c(Cl)nc(NC3CCC3)c(=O)n2CC(=O)NCCc2cnc[nH]2)c1
InChIKey: SMXFXFXTOWXPSC-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.92, ALogP 2.19, HBA 7, HBD 4, PSA 130.72, QED 0.4
Compound (SMILES): Nc1cccc(-c2c(Cl)nc(NC3CCC3)c(=O)n2CC(=O)NCCc2cnc(N)[nH]2)c1
InChIKey: YJGBXIXYLSGQKV-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 456.94, ALogP 1.77, HBA 8, HBD 5, PSA 156.74, QED 0.32
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(C)cc1
InChIKey: AEKWVQVKWFZHDI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 6990 nM (pChEMBL 5.159999847412109)
Descriptors: MW 270.44, ALogP 3.95, HBA 4, HBD 0, PSA 17.07, QED 0.61
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(OC)cc1
InChIKey: LZSHDMJZIRLVAP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 in HeLa cells
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 286.44, ALogP 3.65, HBA 5, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): CCSC(=S)SCC(=O)c1cccc(NC(C)=O)c1
InChIKey: CYMKTWZJWFXBKS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 313.47, ALogP 3.6, HBA 5, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(NC(C)=O)cc1
InChIKey: UPCXJNFWPGBLMF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 313.47, ALogP 3.6, HBA 5, HBD 1, PSA 46.17, QED 0.66