lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4COCC3[C@@H](O)C4)n2)cc1
InChIKey: KXIQRMIPXPVUID-CBNMVNINSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 504.55, ALogP 1.75, HBA 10, HBD 3, PSA 137.86, QED 0.47
Compound (SMILES): COc1ccc(C2CC(c3cc4ccccc4oc3=O)=NN2C(C)=O)cc1
InChIKey: PCIIJXPELZPHAW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.39, ALogP 3.5, HBA 5, HBD 0, PSA 72.11, QED 0.67
Compound (SMILES): CC(=O)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccc(O)cc1
InChIKey: ZLFLWZZZWALXMR-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: IC50 = 58500 nM (pChEMBL 4.230000019073486)
Descriptors: MW 348.36, ALogP 3.2, HBA 5, HBD 1, PSA 83.11, QED 0.72
Compound (SMILES): CCc1c(C(=O)OC)ncc2[nH]c3cc(OC)c(OC)cc3c12
InChIKey: GADIKQPUNWAMEB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 314.34, ALogP 3.08, HBA 5, HBD 1, PSA 73.44, QED 0.75
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C(=O)OC(C)(C)C)cc2)Cc2ccccc2)c1
InChIKey: UNCKCLWHKSWYEP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 564.71, ALogP 4.01, HBA 9, HBD 0, PSA 102.56, QED 0.25
Compound (SMILES): C#CCN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: FEWCTUIQBCNFCH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 437.53, ALogP 1.36, HBA 8, HBD 0, PSA 100.05, QED 0.47
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C(=O)O)cc2)Cc2ccccc2)c1
InChIKey: HWCJBTBFGJPZTR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.6, ALogP 2.75, HBA 8, HBD 1, PSA 113.56, QED 0.33
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C(N)=O)cc2)Cc2ccccc2)c1
InChIKey: AFBKWAHCXYIFKZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 507.62, ALogP 2.15, HBA 8, HBD 1, PSA 119.35, QED 0.33
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(-c3ccccc3)cc2)Cc2ccccc2)c1
InChIKey: QDCOBOSWJOHAMN-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 540.69, ALogP 4.72, HBA 7, HBD 0, PSA 76.26, QED 0.24
Compound (SMILES): N=C(N)NCc1cn(CC(=O)N(CC(=O)O)c2ccccc2)nn1
InChIKey: QZIJBVONLSTMRV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.34, ALogP -0.62, HBA 6, HBD 4, PSA 150.22, QED 0.39
Compound (SMILES): N=C(N)NCCc1cn(CC(=O)N(CC(=O)O)c2ccccc2)nn1
InChIKey: MTOBNWXWFYFRLY-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.36, ALogP -0.58, HBA 6, HBD 4, PSA 150.22, QED 0.37
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)nc2)CC2CCN(c3ncccn3)CC2)c1
InChIKey: VJMJXVYTFCZQCG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 575.7, ALogP 1.82, HBA 12, HBD 0, PSA 141.96, QED 0.26
Compound (SMILES): N=C(N)NCCCc1cn(CC(=O)N(CC(=O)O)c2ccccc2)nn1
InChIKey: MVUIXUPFBQSSTE-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP -0.19, HBA 6, HBD 4, PSA 150.22, QED 0.28
Compound (SMILES): N=C(N)N1CCN(CCc2cn(CC(=O)N(CC(=O)O)c3ccccc3)nn2)CC1
InChIKey: PKSRFXQGEIXYJJ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.47, ALogP -0.55, HBA 7, HBD 3, PSA 144.67, QED 0.39
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccoc2)c1
InChIKey: KPXJXSTWTXEDPF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 479.57, ALogP 2.52, HBA 9, HBD 0, PSA 113.19, QED 0.34
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cn2)CC2CCN(c3ncccn3)CC2)c1
InChIKey: SXWDRMHUELMYKC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 575.7, ALogP 1.82, HBA 12, HBD 0, PSA 141.96, QED 0.26
Compound (SMILES): N=C(N)NCc1cn(CC(=O)N[C@H](C(=O)O)c2ccccc2)nn1
InChIKey: JHIRRNVEVAWYEG-LBPRGKRZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.34, ALogP -0.8, HBA 6, HBD 5, PSA 159.01, QED 0.33
Compound (SMILES): N=C(N)NCCc1cn(CC(=O)N[C@H](C(=O)O)c2ccccc2)nn1
InChIKey: DNENLTQUXFRGJA-ZDUSSCGKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.36, ALogP -0.75, HBA 6, HBD 5, PSA 159.01, QED 0.31
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccco2)c1
InChIKey: IVBOJRZWKLEJOD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 479.57, ALogP 2.52, HBA 9, HBD 0, PSA 113.19, QED 0.34
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ncc(C#N)cn2)CC2CCN(c3ncccn3)CC2)c1
InChIKey: YRGQRSILXPSFII-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 576.69, ALogP 1.22, HBA 13, HBD 0, PSA 154.85, QED 0.25
Compound (SMILES): N=C(N)NCCCc1cn(CC(=O)N[C@H](C(=O)O)c2ccccc2)nn1
InChIKey: AEKLXAWPQXZUFR-AWEZNQCLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP -0.36, HBA 6, HBD 5, PSA 159.01, QED 0.23
Compound (SMILES): N=C(N)NCc1cn(CC(=O)N[C@@H](C(=O)O)c2ccccc2)nn1
InChIKey: JHIRRNVEVAWYEG-GFCCVEGCSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.34, ALogP -0.8, HBA 6, HBD 5, PSA 159.01, QED 0.33
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2cccs2)c1
InChIKey: CFKWNWJPVJJOAQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 495.63, ALogP 2.98, HBA 9, HBD 0, PSA 100.05, QED 0.34
Compound (SMILES): Cc1noc(C)c1CN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: HQWLZUYBBMUNJC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 508.61, ALogP 2.53, HBA 10, HBD 0, PSA 126.08, QED 0.32
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccccc1
InChIKey: AGUPFDFSGDERMK-RBUKOAKNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 321.42, ALogP 2.52, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): N=C(N)NCCc1cn(CC(=O)N[C@@H](C(=O)O)c2ccccc2)nn1
InChIKey: DNENLTQUXFRGJA-CYBMUJFWSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta3
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 345.36, ALogP -0.75, HBA 6, HBD 5, PSA 159.01, QED 0.31
Compound (SMILES): N=C(N)NCCCc1cn(CC(=O)N[C@@H](C(=O)O)c2ccccc2)nn1
InChIKey: AEKLXAWPQXZUFR-CQSZACIVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta3
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 359.39, ALogP -0.36, HBA 6, HBD 5, PSA 159.01, QED 0.23
Compound (SMILES): Cc1nc(C)c(CN(CCN(Cc2cncn2C)c2ccc(C#N)cc2)S(=O)(=O)c2cn(C)cn2)s1
InChIKey: LKYOQEIVVIUESZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 524.68, ALogP 3, HBA 10, HBD 0, PSA 112.94, QED 0.31
Compound (SMILES): Cc1c(CN(CCN(Cc2cncn2C)c2ccc(C#N)cc2)S(=O)(=O)c2cn(C)cn2)cnn1C
InChIKey: KEGHPGKHVUQAID-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 507.62, ALogP 1.96, HBA 10, HBD 0, PSA 117.87, QED 0.32
Compound (SMILES): N=C(N)N1CCN(Cc2cn(CC(=O)N[C@H](C(=O)O)c3ccccc3)nn2)CC1
InChIKey: MVZWLFHVMJCBJC-INIZCTEOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.44, ALogP -0.77, HBA 7, HBD 4, PSA 153.46, QED 0.35
Compound (SMILES): N=C(N)N1CCN(CCc2cn(CC(=O)N[C@H](C(=O)O)c3ccccc3)nn2)CC1
InChIKey: NBEPHJTXONMPGQ-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta3
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.47, ALogP -0.73, HBA 7, HBD 4, PSA 153.46, QED 0.33
Compound (SMILES): N=C(N)N1CCN(Cc2cn(CC(=O)N[C@@H](C(=O)O)c3ccccc3)nn2)CC1
InChIKey: MVZWLFHVMJCBJC-MRXNPFEDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.44, ALogP -0.77, HBA 7, HBD 4, PSA 153.46, QED 0.35
Compound (SMILES): N=C(N)N1CCN(CCc2cn(CC(=O)N[C@@H](C(=O)O)c3ccccc3)nn2)CC1
InChIKey: NBEPHJTXONMPGQ-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.47, ALogP -0.73, HBA 7, HBD 4, PSA 153.46, QED 0.33
Compound (SMILES): Cn1cncc1CN(CCN(CC1CCCCC1)S(=O)(=O)c1ccccn1)c1ccc(C#N)cc1
InChIKey: NZQKBSXOPCGJGL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 492.65, ALogP 3.96, HBA 7, HBD 0, PSA 95.12, QED 0.43
Compound (SMILES): Cn1cncc1CN(CCN(CC1CCCCC1)S(=O)(=O)c1ccccn1)c1ccc(C#N)cc1F
InChIKey: BXNRVJLIEMQDOL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 510.64, ALogP 4.1, HBA 7, HBD 0, PSA 95.12, QED 0.41
Compound (SMILES): Cn1cncc1CN(CCN(CC1CCCCC1)S(=O)(=O)c1ccccn1)c1ccc(C#N)cn1
InChIKey: OAFSUCMIFLKJKF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 493.64, ALogP 3.36, HBA 8, HBD 0, PSA 108.01, QED 0.43
Compound (SMILES): Cl.c1ncc(N2CCCCC2)cc1OC[C@@H]1CCCN1
InChIKey: IDOUZEYJBFUWIZ-ZOWNYOTGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inactivation of nAChR alpha4beta2 in human SH-EP1 cells
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 261.37, ALogP 2.2, HBA 4, HBD 1, PSA 37.39, QED 0.9
Compound (SMILES): CN1CCC[C@H]1COc1cncc(N2CCCCC2)c1.Cl
InChIKey: HZVQTRYEIOBEDK-UQKRIMTDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inactivation of nAChR alpha4beta2 in human SH-EP1 cells
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 275.4, ALogP 2.54, HBA 4, HBD 0, PSA 28.6, QED 0.84
Compound (SMILES): CN1CC[C@H]1COc1cncc(N2CCCCC2)c1.Cl
InChIKey: CEMOSJJEJIRTLD-ZOWNYOTGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inactivation of nAChR alpha4beta2 in human SH-EP1 cells
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 261.37, ALogP 2.15, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): Cl.c1ncc(N2CCOCC2)cc1OC[C@@H]1CCCN1
InChIKey: NZEPETANRKGSQU-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inactivation of nAChR alpha4beta2 in human SH-EP1 cells
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 263.34, ALogP 1.05, HBA 5, HBD 1, PSA 46.62, QED 0.88
Compound (SMILES): Cl.c1ncc(N2CCSCC2)cc1OC[C@@H]1CCCN1
InChIKey: HHQDUSVIBSDCDN-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human nAChR alpha4beta2 in human SH-EP1 cells assessed as induction in rubidium efflux
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 279.41, ALogP 1.77, HBA 5, HBD 1, PSA 37.39, QED 0.91
Compound (SMILES): Cl.c1ncc(N2CCNCC2)cc1OC[C@@H]1CCCN1
InChIKey: RMDUFIUBSRNLAI-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat nAChR alpha4beta2
Measurement: Ki = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 262.36, ALogP 0.62, HBA 5, HBD 2, PSA 49.42, QED 0.83
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CC2)c1
InChIKey: XFTBKQLGRGSQSM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 453.57, ALogP 2.13, HBA 8, HBD 0, PSA 100.05, QED 0.47
Compound (SMILES): Cl.c1ccc2c(c1)CCN2c1cncc(OC[C@@H]2CCCN2)c1
InChIKey: VMFZGYJSWOVBAK-RSAXXLAASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inactivation of nAChR alpha4beta2 in human SH-EP1 cells
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 295.39, ALogP 2.91, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): Cl.c1ccc2c(c1)CN(c1cncc(OC[C@@H]3CCCN3)c1)C2
InChIKey: JIMSLTDHRCUGSQ-NTISSMGPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat nAChR alpha4beta2
Measurement: Ki = 50.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 295.39, ALogP 2.73, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): Cl.c1ccc2c(c1)ccn2-c1cncc(OC[C@@H]2CCCN2)c1
InChIKey: JQCSLHYVXFUULS-RSAXXLAASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inactivation of nAChR alpha4beta2 in human SH-EP1 cells
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 293.37, ALogP 3.16, HBA 4, HBD 1, PSA 39.08, QED 0.8
Compound (SMILES): CCc1c(C(=O)OC)ncc2[nH]c3cc(OC)c(OC)cc3c12
InChIKey: GADIKQPUNWAMEB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 314.34, ALogP 3.08, HBA 5, HBD 1, PSA 73.44, QED 0.75
Compound (SMILES): CC(OC1=NCCN1)c1ccccc1
InChIKey: MPCNSEQVVHOHGO-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human Alpha-2C adrenoceptor expressed in CHO cell membrane after 30 mins by liquid scintillation counting
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 190.25, ALogP 1.72, HBA 3, HBD 1, PSA 33.62, QED 0.77
Compound (SMILES): C=CCc1ccccc1C(C)OC1=NCCN1
InChIKey: MCAGSCISRRGDGQ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human Alpha-2C adrenoceptor expressed in CHO cell membrane after 30 mins by liquid scintillation counting
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 230.31, ALogP 2.45, HBA 3, HBD 1, PSA 33.62, QED 0.81
Compound (SMILES): NC(=O)c1ccc(Nc2nccc(-c3ccccc3)n2)cc1
InChIKey: NEBNIXUGANAKDR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by time-resolved fluorescence assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 290.33, ALogP 2.99, HBA 4, HBD 2, PSA 80.9, QED 0.77
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
InChIKey: WDDPHFBMKLOVOX-AYQXTPAHSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 303.68, ALogP -0.35, HBA 8, HBD 3, PSA 119.31, QED 0.65
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(-n4ccnn4)cc3)n2)cc1
InChIKey: MDCMULVKRBERMG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of JNK3-mediated c-jun phosphorylation in rat INS1 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 407.46, ALogP 2.84, HBA 8, HBD 2, PSA 114.69, QED 0.5
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: OJOVBVONXDWCFW-CBHOWOPOSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha5beta1 integrin-mediated cell adhesion in human K562 cells on fibronectin coated plate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 588.67, ALogP -1.92, HBA 7, HBD 9, PSA 244.7, QED 0.09
Compound (SMILES): Oc1cccc2c1O[C@H]1CCC[C@H]3CN(CCc4ccccc4)CC[C@@]231
InChIKey: ZGRGUZOYNFJORG-HARLFGEKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]OXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 349.47, ALogP 4.14, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-PMPSAXMXSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha5beta1 integrin-mediated cell adhesion in human K562 cells on fibronectin coated plate after 30 mins
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-XHSDSOJGSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha5beta1 integrin-mediated cell adhesion in human K562 cells on fibronectin coated plate after 30 mins
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): Sc1nc(-c2ccccc2)cs1
InChIKey: CYCKHTAVNBPQDB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in HEK293 cells assessed as blockade of tryptophan degradation by HPLC
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 193.3, ALogP 3.1, HBA 3, HBD 1, PSA 12.89, QED 0.69
Compound (SMILES): CCc1cc(F)c(N)c2nc(-c3ccc(P(=O)(O)O)o3)n(CC(C)C)c12
InChIKey: GSEADEUPRWQKIW-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase 1
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 381.34, ALogP 3.04, HBA 5, HBD 3, PSA 114.51, QED 0.46
Compound (SMILES): CC1=C/C(=N\C(C)C)c2ccccc2C1=O
InChIKey: RDPKFQFAMQRHBW-FYWRMAATSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in HEK293 cells assessed as blockade of tryptophan degradation by HPLC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 213.28, ALogP 3.03, HBA 2, HBD 0, PSA 29.43, QED 0.7
Compound (SMILES): COc1cccc2c1O[C@H]1CCC[C@@H]3CN(C)CC[C@@]231
InChIKey: JVIMGZUQAPMHLS-PVUWLOKVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]OXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 273.38, ALogP 2.83, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-HRCADAONSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha5beta1 integrin-mediated cell adhesion in human K562 cells on fibronectin coated plate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): COc1cccc2c1O[C@H]1CCC[C@H]3CN(C)CC[C@@]231
InChIKey: JVIMGZUQAPMHLS-NUTKFTJISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]OXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 9750 nM (pChEMBL 5.010000228881836)
Descriptors: MW 273.38, ALogP 2.83, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)CC(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-BZUAXINKSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha5beta1 integrin-mediated cell adhesion in human K562 cells on fibronectin coated plate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): Nc1ccc(O)c2ccccc12
InChIKey: ABJQKDJOYSQVFX-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of KAT2B catalytic domain (492 to 658 residues) (unknown origin) using H-ARTKQTARKSTGGKAPRKQL-OH as substrate after 5 mins in presence of Ac-CoA by fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 159.19, ALogP 2.13, HBA 2, HBD 2, PSA 46.25, QED 0.46
Compound (SMILES): CN1CC[C@]23c4cccc(O)c4O[C@H]2CCC[C@H]3C1
InChIKey: MMWJAJXGSUFPKC-PJODQICGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of Med. Chem. 2012, p 3878), which is incorporated herein in its entirety. Briefly, membrane protein from CHO (Chinese Hamster Ovarian) cells that stably expressed the cloned human μ opioid receptor were incubated with 12 different concentrations of the compound set forth herein in the presence of 0.25 nM [3H]DAMGO (see Tiberi et al., Can. J. Physiol. Pharmacol. 1988, Vol. 66, p 1368, which is incorporated by reference herein in its entirety) in a final volume of 1 mL of 50 mM Tris-HCl, pH 7.5 at 25° C. Incubation times of 60 min were used for [3H]DAMGO (see Gulati et al., Life Sci. 1990, Vol. 47, p 159, which is incorporated by reference herein in its entirety). Nonspecific binding was measured by inclusion of 10 μM naloxone. The binding was terminated by filtering the samples through Schleicher & Schuell No. 32 glass fiber filters using a Brandel 48-well cell harvester. The filters were subsequently washed three times with 3 mL of cold 50 mM Tris-HCl, pH 7.5, and were counted in 2 mL Ecoscint A scintillation fluid. IC50 values were calculated by least squares fit to a logarithm-probit analysis. Ki values of unlabelled compounds were calculated from the equation Ki=(IC50)/1+S where S=(concentration of radioligand)/(Kd of radioligand) (Cheng and Prusoff, 1973).
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 259.35, ALogP 2.53, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)CC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-ARFHVFGLSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha5beta1 integrin-mediated cell adhesion in human K562 cells on fibronectin coated plate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CC(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-OWCLPIDISA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha5beta1 integrin-mediated cell adhesion in human K562 cells on fibronectin coated plate after 30 mins
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-OAGGEKHMSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha5beta1 integrin-mediated cell adhesion in human K562 cells on fibronectin coated plate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): CCN(CC)CCNc1ccc(O)c2ccccc12
InChIKey: LVUBFHBEMVTCJQ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2A
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 258.36, ALogP 3.3, HBA 3, HBD 2, PSA 35.5, QED 0.78
Compound (SMILES): COc1cccc2c1O[C@H]1CCC[C@H]3CN(CC4CC4)CC[C@@]231
InChIKey: GGRHHMUDPLWGFI-QSFXBCCZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]OXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 313.44, ALogP 3.61, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): Nc1ccc(Nc2ccccc2)cc1
InChIKey: ATGUVEKSASEFFO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 184.24, ALogP 3.01, HBA 2, HBD 2, PSA 38.05, QED 0.7
Compound (SMILES): COc1cccc2c1O[C@H]1CCC[C@H]3CN(CCc4ccccc4)CC[C@@]231
InChIKey: HVQROFSHEXGBAM-APTRMMRNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]OXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 363.5, ALogP 4.44, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): SC1Nc2ccccc2S1
InChIKey: PYVUUPVBIDIYPY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in HEK293 cells assessed as blockade of tryptophan degradation by HPLC
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 169.27, ALogP 2.42, HBA 3, HBD 2, PSA 12.03, QED 0.58
Compound (SMILES): CCNc1ccc(O)c2ccccc12
InChIKey: SKQYPGROWSDIBN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in HEK293 cells assessed as blockade of tryptophan degradation by HPLC
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 187.24, ALogP 2.98, HBA 2, HBD 2, PSA 32.26, QED 0.71
Compound (SMILES): CC(C)Nc1ccc(O)c2ccccc12
InChIKey: TWBKFLLEYLZFHH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO expressed in HEK293 cells assessed as blockade of tryptophan degradation by HPLC
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 201.27, ALogP 3.37, HBA 2, HBD 2, PSA 32.26, QED 0.73
Compound (SMILES): Cn1cc(C[C@@H](N)C(=O)O)c2ccccc21
InChIKey: ZADWXFSZEAPBJS-SNVBAGLBSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 218.26, ALogP 1.13, HBA 3, HBD 2, PSA 68.25, QED 0.81
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)CNC1=O
InChIKey: JBCUWZUACLSOTF-JYJNAYRXSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha5beta1 integrin-mediated cell adhesion in human K562 cells on fibronectin coated plate after 30 mins
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 489.53, ALogP -2.06, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): O=C1NCC2(CCN(CCc3ccccc3)CC2)O1
InChIKey: FVNFBBAOMBJTST-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 260.34, ALogP 1.8, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
InChIKey: LTMHDMANZUZIPE-PUGKRICDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Orthosteric inverse agonist activity at 2-chloro-N-(2,6-dimethylphenyl)-5-nitrobenzamide-ligated recombinant human N-terminal His6-tagged RORgammat ligand binding domain (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in coactivator, N-terminal biotinylated SRC-1 box2 peptide recruitment in presence of 2-chloro-N-(2,6-dimethylphenyl)-5-nitrobenzamide incubated for 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 780.95, ALogP 2.22, HBA 14, HBD 6, PSA 203.06, QED 0.16
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O
InChIKey: KSCFJBIXMNOVSH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 254.25, ALogP -2.21, HBA 8, HBD 2, PSA 102.28, QED 0.65
Compound (SMILES): CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1
InChIKey: KDLRVYVGXIQJDK-AWPVFWJPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.99, ALogP 0.39, HBA 7, HBD 4, PSA 102.26, QED 0.44
Compound (SMILES): CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIKey: XFDJYSQDBULQSI-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54912
Assay: Inhibition of rat TASK1 expressed in Xenopus oocytes by whole cell voltage clamp assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 378.52, ALogP 3.17, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): Cc1nc2c([nH]1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC2
InChIKey: IKENVDNFQMCRTR-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human Vasopressin V1a receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 498.59, ALogP 6.51, HBA 3, HBD 2, PSA 78.09, QED 0.3
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O
InChIKey: ADFOJJHRTBFFOF-RBRWEJTLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B
Measurement: IC50 = 62400 nM (pChEMBL 4.210000038146973)
Descriptors: MW 520.39, ALogP 5.3, HBA 4, HBD 2, PSA 96.3, QED 0.37
Compound (SMILES): C[C@@H]1O[C@@H]1P(=O)(O)O
InChIKey: YMDXZJFXQJVXBF-STHAYSLISA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 138.06, ALogP -0.09, HBA 2, HBD 2, PSA 70.06, QED 0.39
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/c1ccc2c(c1)OCO2)C(N)=O
InChIKey: JHFQXGKRYPWBNG-ZDOICQRQSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonistic activity against mouse MC5R
Measurement: EC50 = 6187 nM (pChEMBL 5.210000038146973)
Descriptors: MW 631.69, ALogP -0.16, HBA 8, HBD 8, PSA 239.43, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1cccc2c1OCO2)C(N)=O
InChIKey: XLRDDIVPVKGCSM-SMIHKQSGSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonistic activity against mouse MC5R
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 633.71, ALogP -0.24, HBA 8, HBD 8, PSA 239.43, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/c1ccc(F)cc1F)C(N)=O
InChIKey: RJVMIMYECFLWOD-DJZHUYDLSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonistic activity against mouse MC5R
Measurement: EC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 623.67, ALogP 0.39, HBA 6, HBD 8, PSA 220.97, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1c[nH]cn1)C(N)=O
InChIKey: UXEANADRNJPXAY-VSKRKVRLSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonistic activity against mouse MC5R
Measurement: EC50 = 70300 nM (pChEMBL 4.150000095367432)
Descriptors: MW 579.67, ALogP -1.25, HBA 7, HBD 9, PSA 249.65, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C(F)=C/c1ccccc1)C(N)=O
InChIKey: VORCDWUGXBEFDJ-OJGSOMIXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonistic activity against mouse MC5R
Measurement: EC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 605.68, ALogP 0.41, HBA 6, HBD 8, PSA 220.97, QED 0.05
Compound (SMILES): N#C/C(=C\c1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: DNRIVOCYBHKOPB-DWBRCIAUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonistic activity against mouse MC5R
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 628.69, ALogP -0.29, HBA 8, HBD 9, PSA 264.99, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C/C=C/c1ccccc1)C(N)=O
InChIKey: KVHVZQKGTVCTQW-SGNAOXBASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonistic activity against mouse MC4R
Measurement: EC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 601.71, ALogP 0.5, HBA 6, HBD 8, PSA 220.97, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCC(=O)c1ccccc1)C(N)=O
InChIKey: PLXFBHOHFXMKET-SDHSZQHLSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonistic activity against mouse MC5R
Measurement: EC50 = 16580 nM (pChEMBL 4.78000020980835)
Descriptors: MW 617.71, ALogP 0.06, HBA 7, HBD 8, PSA 238.04, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCC(=O)c1ccc(F)cc1)C(N)=O
InChIKey: GCGOAZRZURMILC-SDHSZQHLSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonistic activity against mouse MC5R
Measurement: EC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 635.7, ALogP 0.2, HBA 7, HBD 8, PSA 238.04, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/C=C/c1ccccc1)C(N)=O
InChIKey: RHOWSTRIYYLBAZ-UWMJZSKHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonistic activity against mouse MC4R
Measurement: EC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 613.72, ALogP 0.67, HBA 6, HBD 8, PSA 220.97, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/C=C/c1ccc2c(c1)OCO2)C(N)=O
InChIKey: ULZMJZCJOFMASA-IEBLYCLDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonistic activity against mouse MC4R
Measurement: EC50 = 10050 nM (pChEMBL 5)
Descriptors: MW 657.73, ALogP 0.4, HBA 8, HBD 8, PSA 239.43, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccc2c(c1)OCO2)C(N)=O
InChIKey: HTPHOYZWPBUSID-VSKRKVRLSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonistic activity against mouse MC5R
Measurement: EC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 605.66, ALogP -0.56, HBA 8, HBD 8, PSA 239.43, QED 0.06
Compound (SMILES): CN(C(=O)c1ccccc1)C1CN[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1
InChIKey: XYYDUHNDMZDPKL-UZVDJONISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 450.54, ALogP 1.63, HBA 5, HBD 3, PSA 101.98, QED 0.47
Compound (SMILES): CN1C[C@@H](OC(=O)N2CCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: KSBCPHOBEZMZNM-FHWLQOOXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 445.52, ALogP 0.37, HBA 7, HBD 2, PSA 105.66, QED 0.51
Compound (SMILES): CN1C[C@@H](OC(=O)N2CC=CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: FQSNZGGDFVIKEV-UFYCRDLUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2
Measurement: IC50 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 457.53, ALogP 0.54, HBA 7, HBD 2, PSA 105.66, QED 0.39
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Nc1cc2ccccc2cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: ZLUIJMJNGMMQKT-CCLHPLFOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor assessed as forskolin-induced cAMP level by adenylyl cyclase activation flash plate assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 497.04, ALogP 6.48, HBA 4, HBD 2, PSA 77.81, QED 0.29
Compound (SMILES): O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: OCXBYYNZEUUCEO-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 447.46, ALogP 2.99, HBA 5, HBD 1, PSA 78.43, QED 0.74
Compound (SMILES): O=C(CCCCCNC(=O)c1ccc2c(c1)C(=O)OC21C2=C(C=C(O)CC2)Oc2cc(O)ccc21)NCCSC[C@H]1O[C@@H](n2cnc3c(NCc4ccc([N+](=O)[O-])cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HNQFIUIKKNSDAO-XUZLZKRQSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to human ENT1 in panc1 cells by flow cytometry
Measurement: Kd = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 934.99, ALogP 4.81, HBA 18, HBD 7, PSA 282.65, QED 0.03
Compound (SMILES): O=c1cc(OCc2ccc(F)cc2)ccn1-c1ccc(OCCN2CCCC2)cc1
InChIKey: ANCFKYJMXNMYNZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human H3R expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 516.7 nM (pChEMBL 6.289999961853027)
Descriptors: MW 408.47, ALogP 4.03, HBA 5, HBD 0, PSA 43.7, QED 0.56
Compound (SMILES): CCCNCc1ccc(CCn2ccc(OCc3ccc(F)cc3)cc2=O)cc1
InChIKey: YYCDRZDDLBLWPS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium channel 1
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 394.49, ALogP 4.31, HBA 4, HBD 1, PSA 43.26, QED 0.52
Compound (SMILES): O=C(NO)[C@H]1CC(CC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: RTBFVYBTGAGBSP-FYQYPFLCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 440.54, ALogP 1.41, HBA 5, HBD 3, PSA 101.98, QED 0.47
Compound (SMILES): O=C(NO)[C@H]1CC(OC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: YDJAXPJDHWQNLF-YPJRHXLCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 442.52, ALogP 1.39, HBA 6, HBD 3, PSA 111.21, QED 0.48
Compound (SMILES): CN1C[C@@H](OC(=O)N2CCC(F)(F)C2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: JOTYZMGPCUSZKL-FHWLQOOXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 495.53, ALogP 1.01, HBA 7, HBD 2, PSA 105.66, QED 0.47
Compound (SMILES): CN1C[C@@H](OC(=O)N2CCCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: PDNKMRBXZXHUFT-ACRUOGEOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 473.57, ALogP 1.15, HBA 7, HBD 2, PSA 105.66, QED 0.5
Compound (SMILES): CC1=NC2C=C3CCN(CCCSc4nnc(-c5cccc6nc(C)ccc56)n4C)CCC3=CC2O1
InChIKey: UWMNNXYMOFTXGP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.67, ALogP 4.97, HBA 8, HBD 0, PSA 68.43, QED 0.35
Compound (SMILES): CC(C)C(=O)N(C)C1CN[C@H](C(=O)N2CC=C(c3ccccc3)CC2)[C@@H](C(=O)NO)C1
InChIKey: VVWOQMJGNBQWHG-YPJRHXLCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 428.53, ALogP 1.27, HBA 5, HBD 3, PSA 101.98, QED 0.48
Compound (SMILES): CN(C(=O)c1ccccc1)C1CN[C@H](C(=O)N2CC=C(c3ccccc3)CC2)[C@@H](C(=O)NO)C1
InChIKey: FQUKTXLABCFONX-KXNJDZORSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 462.55, ALogP 1.93, HBA 5, HBD 3, PSA 101.98, QED 0.47
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Nc1cc(C(C)(C)C)on1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: YYSASWRPUAYZKQ-FDDCHVKYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor assessed as forskolin-induced cAMP level by adenylyl cyclase activation flash plate assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 493.05, ALogP 6.22, HBA 5, HBD 2, PSA 90.95, QED 0.39