lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@H]2N)c1ccc(F)c(F)c1
InChIKey: SZYFSDZGAIXDCZ-UIDYPRJRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor after 180 mins by scintillation counting analysis
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 441.57, ALogP 5.1, HBA 3, HBD 1, PSA 49.57, QED 0.68
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@H]2NCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)O)c1ccccc1
InChIKey: HMLKHYKRLWJQOG-JKTLKNKKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor after 180 mins by scintillation counting analysis
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 944.19, ALogP 5.32, HBA 9, HBD 7, PSA 209.51, QED 0.05
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@H]2N(CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)O)c1ccccc1
InChIKey: YCDYCYOYJRVOJF-XZIGOUGGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor after 180 mins by scintillation counting analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1482.79
Compound (SMILES): CCC(=O)N(CC1CCCCN1[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccccc1
InChIKey: HZHZYPWUASGOMR-NYIWYSSJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor after 180 mins by scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 685.82, ALogP 3.03, HBA 7, HBD 5, PSA 168.38, QED 0.15
Compound (SMILES): CCC(=O)N(CC1CCCCN1[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)O)c1ccccc1
InChIKey: ZRGJOXHHIRWPHY-AXCNTNFBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor after 180 mins by scintillation counting analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 713.88, ALogP 3.65, HBA 7, HBD 5, PSA 168.38, QED 0.15
Compound (SMILES): CCC(=O)N(CC1CCCCN1CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)O)c1ccccc1
InChIKey: CPLFVGPHVVDKDM-YBKIDQFESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor after 180 mins by scintillation counting analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 784.95, ALogP 3.16, HBA 8, HBD 6, PSA 197.48, QED 0.11
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(OC(CCN(C)C)c3ccccc3)cc1)CC2
InChIKey: LEZYBQCQNUONFW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 464.01, ALogP 6.31, HBA 3, HBD 1, PSA 44.81, QED 0.45
Compound (SMILES): CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(I)cc1
InChIKey: FKOWTFSDJJKWPN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 444.34, ALogP 3.04, HBA 3, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)Nc2ccc3c(ccn3C)c2)cc1
InChIKey: LWBGVKUDZVPHDA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 505.64, ALogP 4.57, HBA 5, HBD 2, PSA 86.68, QED 0.35
Compound (SMILES): CCn1ccc2cc(NC(=O)Nc3ccc(S(=O)(=O)N(CCN(C)C)Cc4ccccc4)cc3)ccc21
InChIKey: OSDICVXSLODULB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 65.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 519.67, ALogP 5.06, HBA 5, HBD 2, PSA 86.68, QED 0.31
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(S(=O)(=O)N(CCN(C)C)Cc3ccccc3)cc2)cc1Cl
InChIKey: KJDNHKBZPNGKCJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 517.05, ALogP 4.75, HBA 5, HBD 2, PSA 90.98, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(S(=O)(=O)N(CCN(C)C)Cc3ccccc3)cc2)cc1Cl
InChIKey: VRLOQYKKBMKSEG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 501.05, ALogP 5.04, HBA 4, HBD 2, PSA 81.75, QED 0.43
Compound (SMILES): CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: WNRPNBOORDHFSF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 513.11, ALogP 4.42, HBA 5, HBD 0, PSA 47.1, QED 0.42
Compound (SMILES): CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1cccc(N2CCN(c3cccc(Cl)c3)CC2)c1
InChIKey: CBWBSLUIEODKRP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 513.11, ALogP 4.42, HBA 5, HBD 0, PSA 47.1, QED 0.42
Compound (SMILES): CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: LQOJVFVDIIDILZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 556.13, ALogP 4.45, HBA 5, HBD 1, PSA 76.2, QED 0.42
Compound (SMILES): CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: IIPLNNXKJLLFCH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 541.12, ALogP 4.05, HBA 5, HBD 0, PSA 64.17, QED 0.41
Compound (SMILES): COc1cccc(Oc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2Oc2cccc(OC)c2)c1
InChIKey: HONXILKYOFNTMF-LJAQVGFWSA-N
Target: Neutral amino acid transporter B(0) (SINGLE PROTEIN), Homo sapiens
UniProt: Q15758
Assay: Inhibition of ASCT2-mediated glutamine transport in human HEK293 cells using [3H]-glutamine after 15 mins by scintillation counting
Measurement: IC50 = 57200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 542.63, ALogP 6.09, HBA 7, HBD 2, PSA 103.48, QED 0.2
Compound (SMILES): COc1ccc(Oc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2Oc2ccc(OC)cc2)cc1
InChIKey: ZGKLOMPLPGZQFL-LJAQVGFWSA-N
Target: Neutral amino acid transporter B(0) (SINGLE PROTEIN), Homo sapiens
UniProt: Q15758
Assay: Inhibition of ASCT2-mediated glutamine transport in human HEK293 cells using [3H]-glutamine after 15 mins by scintillation counting
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 542.63, ALogP 6.09, HBA 7, HBD 2, PSA 103.48, QED 0.2
Compound (SMILES): N[C@@H](CCN(Cc1ccccc1Oc1ccc(Cl)cc1)Cc1ccccc1Oc1ccc(Cl)cc1)C(=O)O
InChIKey: UOCICUPZUHGXCB-MHZLTWQESA-N
Target: Neutral amino acid transporter B(0) (SINGLE PROTEIN), Homo sapiens
UniProt: Q15758
Assay: Inhibition of ASCT2-mediated glutamine transport in human HEK293 cells using [3H]-glutamine after 15 mins by scintillation counting
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 551.47, ALogP 7.38, HBA 5, HBD 2, PSA 85.02, QED 0.19
Compound (SMILES): N[C@@H](CCN(Cc1ccccc1Oc1ccccc1F)Cc1ccccc1Oc1ccccc1F)C(=O)O
InChIKey: PEWJHOTYWVNRDO-VWLOTQADSA-N
Target: Neutral amino acid transporter B(0) (SINGLE PROTEIN), Homo sapiens
UniProt: Q15758
Assay: Inhibition of ASCT2-mediated glutamine transport in human HEK293 cells using [3H]-glutamine after 15 mins by scintillation counting
Measurement: IC50 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 518.56, ALogP 6.35, HBA 5, HBD 2, PSA 85.02, QED 0.23
Compound (SMILES): N[C@@H](CCN(Cc1ccccc1Oc1cccc(F)c1)Cc1ccccc1Oc1cccc(F)c1)C(=O)O
InChIKey: BMWBWECXZDQPMO-MHZLTWQESA-N
Target: Neutral amino acid transporter B(0) (SINGLE PROTEIN), Homo sapiens
UniProt: Q15758
Assay: Inhibition of ASCT2-mediated glutamine transport in human HEK293 cells using [3H]-glutamine after 15 mins by scintillation counting
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 518.56, ALogP 6.35, HBA 5, HBD 2, PSA 85.02, QED 0.23
Compound (SMILES): N[C@@H](CCN(Cc1ccccc1Oc1ccccn1)Cc1ccccc1Oc1ccccn1)C(=O)O
InChIKey: OGKRGHHJBKQKQZ-QHCPKHFHSA-N
Target: Neutral amino acid transporter B(0) (SINGLE PROTEIN), Homo sapiens
UniProt: Q15758
Assay: Inhibition of ASCT2-mediated glutamine transport in human HEK293 cells using [3H]-glutamine after 15 mins by scintillation counting
Measurement: IC50 = 59600 nM (pChEMBL 4.21999979019165)
Descriptors: MW 484.56, ALogP 4.87, HBA 7, HBD 2, PSA 110.8, QED 0.29
Compound (SMILES): COc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(OC)c2)c1
InChIKey: DVPGIFOQXACXCT-HKBQPEDESA-N
Target: Neutral amino acid transporter B(0) (SINGLE PROTEIN), Homo sapiens
UniProt: Q15758
Assay: Inhibition of ASCT2-mediated glutamine transport in human HEK293 cells using [3H]-glutamine after 15 mins by scintillation counting
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 570.69, ALogP 5.67, HBA 7, HBD 2, PSA 103.48, QED 0.18
Compound (SMILES): N[C@@H](CCN(Cc1ccccc1OCc1ccccc1Cl)Cc1ccccc1OCc1ccccc1Cl)C(=O)O
InChIKey: NKBSZKYQLRWUMB-LJAQVGFWSA-N
Target: Neutral amino acid transporter B(0) (SINGLE PROTEIN), Homo sapiens
UniProt: Q15758
Assay: Inhibition of ASCT2-mediated glutamine transport in human HEK293 cells using [3H]-glutamine after 15 mins by scintillation counting
Measurement: IC50 = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 579.52, ALogP 6.96, HBA 5, HBD 2, PSA 85.02, QED 0.17
Compound (SMILES): N[C@@H](CCN(Cc1ccccc1OCc1cccc(Cl)c1)Cc1ccccc1OCc1cccc(Cl)c1)C(=O)O
InChIKey: SONVGYSMKYWPIC-LJAQVGFWSA-N
Target: Neutral amino acid transporter B(0) (SINGLE PROTEIN), Homo sapiens
UniProt: Q15758
Assay: Inhibition of ASCT2-mediated glutamine transport in human HEK293 cells using [3H]-glutamine after 15 mins by scintillation counting
Measurement: IC50 = 50800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 579.52, ALogP 6.96, HBA 5, HBD 2, PSA 85.02, QED 0.17
Compound (SMILES): N[C@@H](CCN(Cc1ccccc1OCc1ccc(Cl)cc1)Cc1ccccc1OCc1ccc(Cl)cc1)C(=O)O
InChIKey: CURAJBQGFZVWHK-LJAQVGFWSA-N
Target: Neutral amino acid transporter B(0) (SINGLE PROTEIN), Homo sapiens
UniProt: Q15758
Assay: Inhibition of ASCT2-mediated glutamine transport in human HEK293 cells using [3H]-glutamine after 15 mins by scintillation counting
Measurement: IC50 = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 579.52, ALogP 6.96, HBA 5, HBD 2, PSA 85.02, QED 0.17
Compound (SMILES): Cc1ccccc1COc1ccccc1CN(CC[C@H](N)C(=O)O)Cc1ccccc1OCc1ccccc1C
InChIKey: SAOIMXXQDOZOLG-HKBQPEDESA-N
Target: Neutral amino acid transporter B(0) (SINGLE PROTEIN), Homo sapiens
UniProt: Q15758
Assay: Inhibition of ASCT2-mediated glutamine transport in human HEK293 cells using [3H]-glutamine after 15 mins by scintillation counting
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 538.69, ALogP 6.27, HBA 5, HBD 2, PSA 85.02, QED 0.2
Compound (SMILES): Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)c1
InChIKey: YGKNVAAMULVFNN-HKBQPEDESA-N
Target: Neutral amino acid transporter B(0) (SINGLE PROTEIN), Homo sapiens
UniProt: Q15758
Assay: Inhibition of ASCT2-mediated glutamine transport in human HEK293 cells using [3H]-glutamine after 15 mins by scintillation counting
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 538.69, ALogP 6.27, HBA 5, HBD 2, PSA 85.02, QED 0.2
Compound (SMILES): Cc1ccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2ccc(C)cc2)cc1
InChIKey: VLXIMIMCRVHGNT-HKBQPEDESA-N
Target: Neutral amino acid transporter B(0) (SINGLE PROTEIN), Homo sapiens
UniProt: Q15758
Assay: Inhibition of ASCT2-mediated glutamine transport in human HEK293 cells using [3H]-glutamine after 15 mins by scintillation counting
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 538.69, ALogP 6.27, HBA 5, HBD 2, PSA 85.02, QED 0.2
Compound (SMILES): N[C@@H](CCN(Cc1ccccc1OCc1ccccc1F)Cc1ccccc1OCc1ccccc1F)C(=O)O
InChIKey: KQUJLMQZLYSIQA-LJAQVGFWSA-N
Target: Neutral amino acid transporter B(0) (SINGLE PROTEIN), Homo sapiens
UniProt: Q15758
Assay: Inhibition of ASCT2-mediated glutamine transport in human HEK293 cells using [3H]-glutamine after 15 mins by scintillation counting
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 546.61, ALogP 5.93, HBA 5, HBD 2, PSA 85.02, QED 0.2
Compound (SMILES): N[C@@H](CCN(Cc1ccccc1OCc1ccc(F)cc1)Cc1ccccc1OCc1ccc(F)cc1)C(=O)O
InChIKey: IWIYOBMPFZAQBZ-LJAQVGFWSA-N
Target: Neutral amino acid transporter B(0) (SINGLE PROTEIN), Homo sapiens
UniProt: Q15758
Assay: Inhibition of ASCT2-mediated glutamine transport in human HEK293 cells using [3H]-glutamine after 15 mins by scintillation counting
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 546.61, ALogP 5.93, HBA 5, HBD 2, PSA 85.02, QED 0.2
Compound (SMILES): N[C@@H](CCN(Cc1ccccc1OCc1ccccn1)Cc1ccccc1OCc1ccccn1)C(=O)O
InChIKey: VQPJHLGKMCPCQB-MHZLTWQESA-N
Target: Neutral amino acid transporter B(0) (SINGLE PROTEIN), Homo sapiens
UniProt: Q15758
Assay: Inhibition of ASCT2-mediated glutamine transport in human HEK293 cells using [3H]-glutamine after 15 mins by scintillation counting
Measurement: IC50 = 48300 nM (pChEMBL 4.320000171661377)
Descriptors: MW 512.61, ALogP 4.44, HBA 7, HBD 2, PSA 110.8, QED 0.26
Compound (SMILES): N[C@@H](CCN(Cc1ccccc1OCc1cccnc1)Cc1ccccc1OCc1cccnc1)C(=O)O
InChIKey: OZMUUBSCOVQQOF-MHZLTWQESA-N
Target: Neutral amino acid transporter B(0) (SINGLE PROTEIN), Homo sapiens
UniProt: Q15758
Assay: Inhibition of ASCT2-mediated glutamine transport in human HEK293 cells using [3H]-glutamine after 15 mins by scintillation counting
Measurement: IC50 = 69100 nM (pChEMBL 4.159999847412109)
Descriptors: MW 512.61, ALogP 4.44, HBA 7, HBD 2, PSA 110.8, QED 0.26
Compound (SMILES): N[C@@H](CCN(Cc1ccccc1OCc1cccc(C(F)(F)F)c1)Cc1ccccc1OCc1cccc(C(F)(F)F)c1)C(=O)O
InChIKey: VYJPZIWXGCNAGC-LJAQVGFWSA-N
Target: Neutral amino acid transporter B(0) (SINGLE PROTEIN), Homo sapiens
UniProt: Q15758
Assay: Inhibition of ASCT2-mediated glutamine transport in human HEK293 cells using [3H]-glutamine after 15 mins by scintillation counting
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 646.63, ALogP 7.69, HBA 5, HBD 2, PSA 85.02, QED 0.14
Compound (SMILES): C[C@@](CCN1Cc2cc(C#CC#C[C@@H]3C[C@@]3(F)CO)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: LFIRWIMLICSGAH-CDHQVMDDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 451.48, ALogP 0.05, HBA 7, HBD 3, PSA 128.94, QED 0.32
Compound (SMILES): Cc1c(CCC(=O)O)ccc(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)c1C
InChIKey: QIXGQXRXAHGCIT-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at PK-tagged human GPR120 long isoform expressed in CHOK1 cells co-expressing EA-tagged beta-arrestin assessed as beta-gal enzyme complex formation after 90 mins by enzyme fragment complementation assay
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 469.91, ALogP 6.7, HBA 4, HBD 1, PSA 59.42, QED 0.42
Compound (SMILES): OC1CN(Cc2ccccc2)CCc2ccccc21
InChIKey: MNEDBWGEAFWGRR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]ifenprodil from recombinant human GluN1a/GluN2B expressed in L(tk-)cells
Measurement: Ki = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 253.34, ALogP 2.78, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): OC1CN(CCCc2ccccc2)CCc2ccccc21
InChIKey: LZRKYVHTLBXSQV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]ifenprodil from recombinant human GluN1a/GluN2B expressed in L(tk-)cells
Measurement: Ki = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 281.4, ALogP 3.21, HBA 2, HBD 1, PSA 23.47, QED 0.93
Compound (SMILES): OC1CN(CCCCc2ccccc2)CCc2ccccc21
InChIKey: CQLJUEWREOSTCY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]ifenprodil from recombinant human GluN1a/GluN2B expressed in L(tk-)cells
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 295.43, ALogP 3.6, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): COc1cccc(/C=C/c2ccccc2)c1
InChIKey: LZINUFCUTQOYOO-ZHACJKMWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as induction of intracellular calcium level
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 210.28, ALogP 3.87, HBA 1, HBD 0, PSA 9.23, QED 0.7
Compound (SMILES): CC(=O)Oc1ccc(/C=C/c2ccccc2)cc1
InChIKey: SEMXFQLBQPCKNI-BQYQJAHWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as induction of intracellular calcium level
Measurement: EC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 238.29, ALogP 3.78, HBA 2, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): CC(=O)Oc1ccccc1/C=C/c1ccccc1
InChIKey: WSPVVKRXXXCPAG-VAWYXSNFSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as induction of intracellular calcium level
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 238.29, ALogP 3.78, HBA 2, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCCCCCN3CCCC3)ccc12
InChIKey: RHHOCRDIDRFKJT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC as substrate preincubated for 15 mins followed by substrate addition measured at 1 min intervals by Ellman method
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 419.57, ALogP 6.28, HBA 4, HBD 0, PSA 42.68, QED 0.34
Compound (SMILES): COc1ccccc1-c1cc(=O)c2ccc(OCCCCCCCCN3CCCC3)cc2o1
InChIKey: LFQCFZKUJYREDX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC as substrate preincubated for 15 mins followed by substrate addition measured at 1 min intervals by Ellman method
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 449.59, ALogP 6.28, HBA 5, HBD 0, PSA 51.91, QED 0.3
Compound (SMILES): COc1cccc(-c2cc(=O)c3ccc(OCCCCCCCCN4CCCC4)cc3o2)c1
InChIKey: XDGZXILVEBGAJO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC as substrate preincubated for 15 mins followed by substrate addition measured at 1 min intervals by Ellman method
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 449.59, ALogP 6.28, HBA 5, HBD 0, PSA 51.91, QED 0.3
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(OCCCCCCCCN4CCCC4)cc3o2)cc1
InChIKey: BEACGUARNWJKCH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC as substrate preincubated for 15 mins followed by substrate addition measured at 1 min intervals by Ellman method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 449.59, ALogP 6.28, HBA 5, HBD 0, PSA 51.91, QED 0.3
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(OCCCCCCCCN4CCCC4)cc3o2)cc1OC
InChIKey: KVFWGUPLAOZNQY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC as substrate preincubated for 15 mins followed by substrate addition measured at 1 min intervals by Ellman method
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 479.62, ALogP 6.29, HBA 6, HBD 0, PSA 61.14, QED 0.27
Compound (SMILES): COc1cc(-c2cc(=O)c3ccc(OCCCCCCCCN4CCCC4)cc3o2)cc(OC)c1OC
InChIKey: NSXSGNRPYBSNQV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC as substrate preincubated for 15 mins followed by substrate addition measured at 1 min intervals by Ellman method
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 509.64, ALogP 6.3, HBA 7, HBD 0, PSA 70.37, QED 0.24
Compound (SMILES): O=c1cc(-c2ccccc2OCc2ccccc2)oc2cc(OCCCCCCCCN3CCCC3)ccc12
InChIKey: IGARDKYDERSJQZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC as substrate preincubated for 15 mins followed by substrate addition measured at 1 min intervals by Ellman method
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 525.69, ALogP 7.85, HBA 5, HBD 0, PSA 51.91, QED 0.16
Compound (SMILES): O=c1cc(-c2ccccc2O)oc2cc(OCCCCCCCCN3CCCC3)ccc12
InChIKey: QLSNSLXSGCCHBC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC as substrate preincubated for 15 mins followed by substrate addition measured at 1 min intervals by Ellman method
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 435.56, ALogP 5.98, HBA 5, HBD 1, PSA 62.91, QED 0.38
Compound (SMILES): O=c1cc(-c2cccc(OCc3ccccc3)c2)oc2cc(OCCCCCCCCN3CCCC3)ccc12
InChIKey: JGXYQVSBFBZTEI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC as substrate preincubated for 15 mins followed by substrate addition measured at 1 min intervals by Ellman method
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 525.69, ALogP 7.85, HBA 5, HBD 0, PSA 51.91, QED 0.16
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2cc(OCCCCCCCCN3CCCC3)ccc12
InChIKey: LYRYNUCMJJEDTC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC as substrate preincubated for 15 mins followed by substrate addition measured at 1 min intervals by Ellman method
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 435.56, ALogP 5.98, HBA 5, HBD 1, PSA 62.91, QED 0.38
Compound (SMILES): O=c1cc(-c2ccc(OCc3ccccc3)cc2)oc2cc(OCCCCCCCCN3CCCC3)ccc12
InChIKey: MPSYEWGBSMKCBJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC as substrate preincubated for 15 mins followed by substrate addition measured at 1 min intervals by Ellman method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 525.69, ALogP 7.85, HBA 5, HBD 0, PSA 51.91, QED 0.16
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(OCCCCCCCCN3CCCC3)ccc12
InChIKey: NEFQOBFDXBZRGD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC as substrate preincubated for 15 mins followed by substrate addition measured at 1 min intervals by Ellman method
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 435.56, ALogP 5.98, HBA 5, HBD 1, PSA 62.91, QED 0.38
Compound (SMILES): Cc1ccc(-c2cc(=O)c3ccc(OCCCCCCCCN4CCCC4)cc3o2)cc1
InChIKey: XOUXDVMADKXSHW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC as substrate preincubated for 15 mins followed by substrate addition measured at 1 min intervals by Ellman method
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 433.59, ALogP 6.58, HBA 4, HBD 0, PSA 42.68, QED 0.32
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)oc2cc(OCCCCCCCCN3CCCC3)ccc12
InChIKey: HKHNVCHEFILQPA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC as substrate preincubated for 15 mins followed by substrate addition measured at 1 min intervals by Ellman method
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 454.01, ALogP 6.93, HBA 4, HBD 0, PSA 42.68, QED 0.3
Compound (SMILES): O=c1cc(-c2ccc(Br)cc2)oc2cc(OCCCCCCCCN3CCCC3)ccc12
InChIKey: ZFSUCWLJMCHIOR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC as substrate preincubated for 15 mins followed by substrate addition measured at 1 min intervals by Ellman method
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 498.46, ALogP 7.04, HBA 4, HBD 0, PSA 42.68, QED 0.27
Compound (SMILES): O=c1cc(-c2ccc(N3CCCC3)cc2)oc2cc(OCCCCCCCCN3CCCC3)ccc12
InChIKey: XIUHRGPYESTKRD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC as substrate preincubated for 15 mins followed by substrate addition measured at 1 min intervals by Ellman method
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 488.67, ALogP 6.88, HBA 5, HBD 0, PSA 45.92, QED 0.26
Compound (SMILES): O=c1cc(-c2cccc3ccccc23)oc2cc(OCCCCCCCCN3CCCC3)ccc12
InChIKey: QCGVEJFICBTEIY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate preincubated for 15 mins followed by substrate addition measured at 1 min intervals by Ellman method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 469.63, ALogP 7.43, HBA 4, HBD 0, PSA 42.68, QED 0.21
Compound (SMILES): O=c1cc(-c2ccc(-c3ccccc3)cc2)oc2cc(OCCCCCCCCN3CCCC3)ccc12
InChIKey: ZSEITYMGYZUHEL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC as substrate preincubated for 15 mins followed by substrate addition measured at 1 min intervals by Ellman method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 495.66, ALogP 7.94, HBA 4, HBD 0, PSA 42.68, QED 0.19
Compound (SMILES): CC(NCc1cc2ccccc2[nH]1)c1ccc(F)c2ccccc12
InChIKey: HHTPCVUTXKSNOG-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48442
Assay: Agonist activity at rat brain CaSR expressed in CHO cells assessed as inositol phosphate production in presence of 3 mM extracellular Ca2+ by IP-one assay
Measurement: EC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 318.39, ALogP 5.31, HBA 1, HBD 2, PSA 27.82, QED 0.52
Compound (SMILES): NC(=O)c1ccc(-c2ncc(-c3ccc(Cl)cc3)o2)cc1
InChIKey: DXIZWXGKFCRUNM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 transfected in 293 MSR cells assessed as inhibition of phosphorylation of traf2 at ser/thr residue by ELISA
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 298.73, ALogP 3.76, HBA 3, HBD 1, PSA 69.12, QED 0.8
Compound (SMILES): NC(=O)c1ccc(-c2cncc(-c3ccc(Cl)cc3)c2)cc1
InChIKey: ZZSBCDINHVSRJC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 transfected in 293 MSR cells assessed as inhibition of phosphorylation of traf2 at ser/thr residue by ELISA
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 308.77, ALogP 4.17, HBA 2, HBD 1, PSA 55.98, QED 0.79
Compound (SMILES): NC(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)cn2)cc1
InChIKey: ISMPQCOHFGGZLG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 transfected in 293 MSR cells assessed as inhibition of phosphorylation of traf2 at ser/thr residue by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.75, ALogP 3.29, HBA 3, HBD 1, PSA 60.91, QED 0.81
Compound (SMILES): NC(=O)c1ccc(-c2cn(-c3ccc(Cl)cc3)cn2)cc1
InChIKey: LFBRWVHJXOFBGH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 transfected in 293 MSR cells assessed as inhibition of phosphorylation of traf2 at ser/thr residue by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.75, ALogP 3.29, HBA 3, HBD 1, PSA 60.91, QED 0.81
Compound (SMILES): NC(=O)c1ccc(-c2nccc(-c3ccc(Cl)cc3)n2)cc1
InChIKey: VIBQDBGTAFQWTA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 transfected in 293 MSR cells assessed as inhibition of phosphorylation of traf2 at ser/thr residue by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.76, ALogP 3.56, HBA 3, HBD 1, PSA 68.87, QED 0.8
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3ccc(Cl)cc3)ccn2)cc1
InChIKey: IKKOCAVLUFUTCT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 transfected in 293 MSR cells assessed as inhibition of phosphorylation of traf2 at ser/thr residue by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.77, ALogP 4.17, HBA 2, HBD 1, PSA 55.98, QED 0.79
Compound (SMILES): COc1ccc(-c2cncc(-c3ccc(C(N)=O)cc3)c2)cc1
InChIKey: FGGKGCUTYJQVJX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 transfected in 293 MSR cells assessed as inhibition of phosphorylation of traf2 at ser/thr residue by ELISA
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 304.35, ALogP 3.52, HBA 3, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): NC(=O)c1ccc(-c2cncc(-c3ccc(OC4CC4)cc3)c2)cc1
InChIKey: MIFRWCGFGXQHKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 transfected in 293 MSR cells assessed as inhibition of phosphorylation of traf2 at ser/thr residue by ELISA
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 330.39, ALogP 4.06, HBA 3, HBD 1, PSA 65.21, QED 0.77
Compound (SMILES): NC(=O)c1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cc1
InChIKey: ZUUYVKYIWHWGBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 transfected in 293 MSR cells assessed as inhibition of phosphorylation of traf2 at ser/thr residue by ELISA
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 323.78, ALogP 3.75, HBA 3, HBD 2, PSA 82, QED 0.77
Compound (SMILES): Nc1ncc(-c2ccccc2)cc1-c1ccc(Cl)cc1
InChIKey: WWGJZZDJPJNDKW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 in human GripTite 293 MSR cells assessed as reduction in TRAF2 Ser/Thr phosphorylation incubated for 1.5 hrs by ELISA
Measurement: IC50 = 1121 nM (pChEMBL 5.949999809265137)
Descriptors: MW 280.76, ALogP 4.65, HBA 2, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(-c3ccc(C(N)=O)cc3)cnc2N)cc1
InChIKey: IUABGDOPXMUINY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 transfected in 293 MSR cells assessed as inhibition of phosphorylation of traf2 at ser/thr residue by ELISA
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 367.43, ALogP 2.5, HBA 5, HBD 2, PSA 116.14, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(-c3ccc(O)cc3)cnc2N)cc1
InChIKey: XFEKSSMJINNJSX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 transfected in 293 MSR cells assessed as inhibition of phosphorylation of traf2 at ser/thr residue by ELISA
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 340.4, ALogP 3.11, HBA 5, HBD 2, PSA 93.28, QED 0.76
Compound (SMILES): Nc1ncc(-c2ccc(=O)[nH]c2)cc1-c1ccc(Cl)cc1
InChIKey: ZBWLRCRQGFYVCE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 transfected in 293 MSR cells assessed as inhibition of phosphorylation of traf2 at ser/thr residue by ELISA
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 297.75, ALogP 3.34, HBA 3, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): Nc1ncc(-c2cc[nH]c(=O)c2)cc1-c1ccc(Cl)cc1
InChIKey: YSBRHAGMKPTILN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 transfected in 293 MSR cells assessed as inhibition of phosphorylation of traf2 at ser/thr residue by ELISA
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 297.75, ALogP 3.34, HBA 3, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): Nc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cn1
InChIKey: KHPCIHZXOGHCLY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 transfected in 293 MSR cells assessed as inhibition of phosphorylation of traf2 at ser/thr residue by ELISA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 296.76, ALogP 3.63, HBA 4, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): Nc1ncc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cn1
InChIKey: KSQDIECZAQKQQW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human MAP4K4 transfected in 293 MSR cells assessed as inhibition of phosphorylation of traf2 at ser/thr residue by ELISA
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 297.75, ALogP 3.02, HBA 5, HBD 2, PSA 90.71, QED 0.76
Compound (SMILES): Cc1cccc(Oc2ccc(-c3nc(N)nc(N)n3)cc2)c1C
InChIKey: ZMAGMUUUUPJPKP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using 45 uM DHF as substrate by spectrophotometry
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 307.36, ALogP 3.11, HBA 6, HBD 2, PSA 99.94, QED 0.77
Compound (SMILES): Cn1ccnc1[C@@H](CC(=O)O)c1ccc(OCc2cccc(-c3ccccc3OC(F)(F)F)c2)cc1
InChIKey: SGIVCFGGHCHGHN-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Partial agonist activity at human GPR40 expressed in CHO cells measured over 20 secs interval by luminometric analysis in presence of 0.01% human serum albumin
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 496.49, ALogP 6.17, HBA 5, HBD 1, PSA 73.58, QED 0.3
Compound (SMILES): Cc1ccccc1-c1cccc(COc2ccc([C@H](CC(=O)O)c3nccn3C)cc2)c1
InChIKey: DSCIEFJAFVCLHG-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Partial agonist activity at human GPR40 expressed in CHO cells measured over 20 secs interval by luminometric analysis in presence of 0.01% human serum albumin
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 426.52, ALogP 5.58, HBA 4, HBD 1, PSA 64.35, QED 0.4
Compound (SMILES): Cn1ccnc1[C@@H](CC(=O)O)c1ccc(OCc2cccc(-c3ccccc3Cl)c2)cc1
InChIKey: XWZVTMLQUBXYLT-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Partial agonist activity at human GPR40 expressed in CHO cells measured over 20 secs interval by luminometric analysis in presence of 0.01% human serum albumin
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 446.93, ALogP 5.93, HBA 4, HBD 1, PSA 64.35, QED 0.36
Compound (SMILES): CCc1ccccc1-c1cccc(COc2ccc([C@H](CC(=O)O)c3nccn3C)cc2)c1
InChIKey: GYTSFGGSLMQDNW-SANMLTNESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Partial agonist activity at human GPR40 expressed in CHO cells measured over 20 secs interval by luminometric analysis in presence of 0.01% human serum albumin
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 440.54, ALogP 5.84, HBA 4, HBD 1, PSA 64.35, QED 0.36
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc([C@H](CC(=O)O)c3nccn3C)cc2)c1
InChIKey: VOEOTYQOLLWLNZ-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Partial agonist activity at human GPR40 expressed in CHO cells measured over 20 secs interval by luminometric analysis in presence of 0.01% human serum albumin
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 440.54, ALogP 5.89, HBA 4, HBD 1, PSA 64.35, QED 0.37
Compound (SMILES): Cc1c(Cl)cccc1-c1cccc(COc2ccc([C@H](CC(=O)O)c3nccn3C)cc2)c1
InChIKey: SYXROUZZJQMEDP-DEOSSOPVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Partial agonist activity at human GPR40 expressed in CHO cells measured over 20 secs interval by luminometric analysis in presence of 0.01% human serum albumin
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 460.96, ALogP 6.23, HBA 4, HBD 1, PSA 64.35, QED 0.34
Compound (SMILES): Cc1cc(F)ccc1-c1cccc(COc2ccc([C@H](CC(=O)O)c3nccn3C)cc2)c1
InChIKey: BZUMUTZEBKDKKU-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Partial agonist activity at human GPR40 expressed in CHO cells measured over 20 secs interval by luminometric analysis in presence of 0.01% human serum albumin
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 444.51, ALogP 5.72, HBA 4, HBD 1, PSA 64.35, QED 0.38
Compound (SMILES): Cc1ccc(F)cc1-c1cccc(COc2ccc([C@H](CC(=O)O)c3nccn3C)cc2)c1
InChIKey: QABJGVVPBCTJNI-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Partial agonist activity at human GPR40 expressed in CHO cells measured over 20 secs interval by luminometric analysis in presence of 0.01% human serum albumin
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 444.51, ALogP 5.72, HBA 4, HBD 1, PSA 64.35, QED 0.38
Compound (SMILES): Cn1ccnc1[C@@H](CC(=O)O)c1ccc(OCc2cccc(-c3ccc(Cl)cc3Cl)c2)cc1
InChIKey: ICWFXWVWFUYWBI-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Partial agonist activity at human GPR40 expressed in CHO cells measured over 20 secs interval by luminometric analysis in presence of 0.01% human serum albumin
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 481.38, ALogP 6.58, HBA 4, HBD 1, PSA 64.35, QED 0.31
Compound (SMILES): Cc1cc(Cl)ccc1-c1cccc(COc2ccc([C@H](CC(=O)O)c3nccn3C)cc2)c1C
InChIKey: HTBLPPRUZSQUDS-SANMLTNESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Partial agonist activity at human GPR40 expressed in CHO cells measured over 20 secs interval by luminometric analysis in presence of 0.01% human serum albumin
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 474.99, ALogP 6.54, HBA 4, HBD 1, PSA 64.35, QED 0.31
Compound (SMILES): Cc1cc(Cl)ccc1-c1cc(COc2ccc([C@H](CC(=O)O)c3nccn3C)cc2)ccc1C
InChIKey: XXVONYBPTQGJKR-SANMLTNESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Partial agonist activity at human GPR40 expressed in CHO cells measured over 20 secs interval by luminometric analysis in presence of 0.01% human serum albumin
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 474.99, ALogP 6.54, HBA 4, HBD 1, PSA 64.35, QED 0.31
Compound (SMILES): C[C@@H](NCc1cc2c(-c3ccccc3)cccc2[nH]1)c1cccc2ccccc12
InChIKey: YJVKPJQXYZUEDY-LJQANCHMSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48442
Assay: Agonist activity at rat brain CaSR expressed in CHO cells assessed as inositol phosphate production in presence of 3 mM extracellular Ca2+ by IP-one assay
Measurement: EC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 376.5, ALogP 6.84, HBA 1, HBD 2, PSA 27.82, QED 0.35
Compound (SMILES): C[C@@H](NCc1cc2cccc([N+](=O)[O-])c2[nH]1)c1cccc2ccccc12
InChIKey: VFNKRNJLVCWDAT-CQSZACIVSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48442
Assay: Agonist activity at rat brain CaSR expressed in CHO cells assessed as inositol phosphate production in presence of 3 mM extracellular Ca2+ by IP-one assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 345.4, ALogP 5.08, HBA 3, HBD 2, PSA 70.96, QED 0.39
Compound (SMILES): C[C@@H](NCc1cc2c(O)cccc2[nH]1)c1cccc2ccccc12
InChIKey: RQSQMALIKLFWRG-CQSZACIVSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48442
Assay: Agonist activity at rat brain CaSR expressed in CHO cells assessed as inositol phosphate production in presence of 3 mM extracellular Ca2+ by IP-one assay
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 316.4, ALogP 4.88, HBA 2, HBD 3, PSA 48.05, QED 0.5
Compound (SMILES): C[C@@H](NCc1cc2cc(O)ccc2[nH]1)c1cccc2ccccc12
InChIKey: IVSLZYXAOIDNQW-CQSZACIVSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48442
Assay: Agonist activity at rat brain CaSR expressed in CHO cells assessed as inositol phosphate production in presence of 3 mM extracellular Ca2+ by IP-one assay
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 316.4, ALogP 4.88, HBA 2, HBD 3, PSA 48.05, QED 0.5
Compound (SMILES): COC(=O)N1C[C@H]2C[C@H]3C[C@]31C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2
InChIKey: YAXVKGQMOOKIMH-YNXUSBPMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to integrin alphav/beta3 heterodimer in human M21 cells assessed as inhibition of integrin-mediated human M21 cell adhesion to vitronectin incubated for 30 mins in presence of MnCl2
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 524.54, ALogP -3.46, HBA 8, HBD 8, PSA 245.14, QED 0.07
Compound (SMILES): COC(=O)N1CC[C@H]2NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@]13C[C@@H]23
InChIKey: XXBNSEBYSGKBAQ-OADYWVQWSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to integrin alphav/beta3 heterodimer in human M21 cells assessed as inhibition of integrin-mediated human M21 cell adhesion to vitronectin incubated for 30 mins in presence of MnCl2
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 524.54, ALogP -3.46, HBA 8, HBD 8, PSA 245.14, QED 0.1
Compound (SMILES): CCOC(=O)[C@H]1[C@@H]2N[C@@H](CC(=O)O)C(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]21
InChIKey: RIXRZUSNJZWCDM-MZOWEETQSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to integrin alphav/beta3 heterodimer (unknown origin) assessed as inhibition of integrin-mediated cell adhesion to vitronectin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 539.59, ALogP -2.82, HBA 9, HBD 8, PSA 241.9, QED 0.06
Compound (SMILES): COc1cc(NC(=O)Nc2ccccn2)cc(-c2cccnc2)c1OC
InChIKey: GCJNDMDPMOVHTQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 350.38, ALogP 3.8, HBA 5, HBD 2, PSA 85.37, QED 0.73
Compound (SMILES): COc1ccc(-c2cc(NC(=O)Nc3ccccn3)cc(OC)c2OC)cn1
InChIKey: PRLSBGOTRITOFH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 380.4, ALogP 3.81, HBA 6, HBD 2, PSA 94.6, QED 0.68
Compound (SMILES): O=C(Nc1ccccn1)Nc1cc(-c2cccnc2)ccc1OC(F)(F)F
InChIKey: CILDJFIVENUVDR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 86.74 nM (pChEMBL 7.059999942779541)
Descriptors: MW 374.32, ALogP 4.69, HBA 4, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): COc1ccc(-c2ccc(OC(F)(F)F)c(NC(=O)Nc3ccccn3)c2)cn1
InChIKey: WSIYMSDMJXHSJI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 404.35, ALogP 4.69, HBA 5, HBD 2, PSA 85.37, QED 0.64
Compound (SMILES): O=C(Nc1ccccn1)Nc1cc(-c2cncnc2)ccc1OC(F)(F)F
InChIKey: DINGKRMHSGGVIF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 26.56 nM (pChEMBL 7.579999923706055)
Descriptors: MW 375.31, ALogP 4.08, HBA 5, HBD 2, PSA 89.03, QED 0.72
Compound (SMILES): COc1cc(NC(=O)Nc2ccncc2)cc(-c2cccnc2)c1OC
InChIKey: GRWQWXAEARWDEU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 1 hr assessed as luminescence changes using ATP by ADP-Glo Kinase assay
Measurement: IC50 = 131.09 nM (pChEMBL 6.880000114440918)
Descriptors: MW 350.38, ALogP 3.8, HBA 5, HBD 2, PSA 85.37, QED 0.73