lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@@H](NC(=O)c1cccc(S(N)(=O)=O)c1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: SUWMLUQGXGWOEQ-OAQYLSRUSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 assessed as inhibition of MIP1alpha-induced chemotaxis
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 478.01, ALogP 3.15, HBA 4, HBD 2, PSA 109.57, QED 0.67
Compound (SMILES): CC(C)[C@@H](NC(=O)c1cccc(S(N)(=O)=O)c1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: YQAYHKVZTHFONF-BWKNWUBXSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 assessed as inhibition of MIP1alpha-induced chemotaxis
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 522.07, ALogP 2.89, HBA 5, HBD 3, PSA 129.8, QED 0.54
Compound (SMILES): CC(C)[C@@H](NC(=O)Cc1ccncc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: WAOJBMXXFTVPRQ-JOCHJYFZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 assessed as inhibition of MIP1alpha-induced chemotaxis
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 413.95, ALogP 3.82, HBA 3, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): CC(C)[C@@H](NC(=O)Cc1ccncc1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: JDIFUZQINANERU-RDGATRHJSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 assessed as inhibition of MIP1alpha-induced chemotaxis
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 458, ALogP 3.56, HBA 4, HBD 2, PSA 82.53, QED 0.69
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: KZESEGKEDXLFKR-BWKNWUBXSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 assessed as inhibition of MIP1alpha-induced chemotaxis
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 477.43, ALogP 4.89, HBA 3, HBD 2, PSA 69.64, QED 0.64
Compound (SMILES): CC(C)[C@@H](NC(=O)c1cccc(Cl)c1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: IQBFFLOPWQMILZ-BWKNWUBXSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 assessed as inhibition of MIP1alpha-induced chemotaxis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 477.43, ALogP 4.89, HBA 3, HBD 2, PSA 69.64, QED 0.64
Compound (SMILES): C=C(c1ccc(C(=O)NO)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: JGZNQNMCPDBAGR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transactivation of human RXRalpha transfected in human 293 cells after 48 hrs by dual-luciferase reporter gene assay
Measurement: EC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 363.5, ALogP 5.52, HBA 2, HBD 2, PSA 49.33, QED 0.56
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: DOVDMAVHDRYAFR-PSKJYYFNSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate SF162)(HIV-1)
UniProt: P19550
Assay: Displacement of soluble CD4 from HIV1 SF162 gp120 after overnight incubation by ELISA
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 2935.62
Compound (SMILES): CCCCC(=O)O[C@H]1C[C@H]2[C@]3(C)CO[C@@H](c4ccccc4C)O[C@H]3CC[C@]2(C)[C@H]2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@]12C
InChIKey: FBZJVGOWLSYPGL-QATYFIILSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 643.78, ALogP 6.85, HBA 9, HBD 1, PSA 117.32, QED 0.29
Compound (SMILES): CCCCC(=O)O[C@H]1C[C@H]2[C@]3(C)CO[C@@H](c4ccccc4)O[C@H]3CC[C@]2(C)[C@H]2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@]12C
InChIKey: KIDFLGQVFJATJP-LHGBKGOFSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 629.75, ALogP 6.55, HBA 9, HBD 1, PSA 117.32, QED 0.3
Compound (SMILES): C[C@@]12CO[C@@H](c3ccccc3)O[C@H]1CC[C@@]1(C)[C@H]2C[C@H](OC(=O)c2ccccc2F)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]12
InChIKey: BVVWXVQMJMLUQU-MKSFZIRSSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 667.73, ALogP 6.81, HBA 9, HBD 1, PSA 117.32, QED 0.23
Compound (SMILES): C[C@@]12CO[C@@H](c3ccccc3)O[C@H]1CC[C@@]1(C)[C@H]2C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]12
InChIKey: XFYILCZWJPXUMJ-MKSFZIRSSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 694.74, ALogP 6.58, HBA 11, HBD 1, PSA 160.46, QED 0.14
Compound (SMILES): COc1cccc(C(=O)O[C@H]2C[C@H]3[C@]4(C)CO[C@@H](c5ccccc5)O[C@H]4CC[C@]3(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]23C)c1
InChIKey: NZIPIQCOKRVVHS-WVGFPPCDSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 679.77, ALogP 6.68, HBA 10, HBD 1, PSA 126.55, QED 0.23
Compound (SMILES): C[C@@]12CO[C@@H](c3ccccc3)O[C@H]1CC[C@@]1(C)[C@H]2C[C@H](OC(=O)c2ccccc2Cl)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]12
InChIKey: IQGHTAHBEYRWOM-MKSFZIRSSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 684.19, ALogP 7.32, HBA 9, HBD 1, PSA 117.32, QED 0.22
Compound (SMILES): C[C@@]12CO[C@@H](c3ccccc3)O[C@H]1CC[C@@]1(C)[C@H]2C[C@H](OC(=O)c2ccccc2C#N)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]12
InChIKey: JCCDSNDRPCCQED-WVGFPPCDSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 674.75, ALogP 6.54, HBA 10, HBD 1, PSA 141.11, QED 0.24
Compound (SMILES): COc1ccccc1C(=O)O[C@H]1C[C@H]2[C@]3(C)CO[C@@H](c4ccccc4)O[C@H]3CC[C@]2(C)[C@H]2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@]12C
InChIKey: BHPXRTDREZBALB-WVGFPPCDSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 679.77, ALogP 6.68, HBA 10, HBD 1, PSA 126.55, QED 0.23
Compound (SMILES): Cc1ccccc1[C@@H]1OC[C@@]2(C)[C@@H]3C[C@H](OC(=O)c4ccc(C#N)cc4)[C@@]4(C)Oc5cc(-c6cccnc6)oc(=O)c5[C@H](O)[C@@H]4[C@@]3(C)CC[C@@H]2O1
InChIKey: LSDMSWMTGQIHRK-KFSBURAESA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 688.78, ALogP 6.85, HBA 10, HBD 1, PSA 141.11, QED 0.23
Compound (SMILES): Cc1ccccc1[C@@H]1OC[C@@]2(C)[C@@H]3C[C@H](OC(=O)c4ccc(F)cc4)[C@@]4(C)Oc5cc(-c6cccnc6)oc(=O)c5[C@H](O)[C@@H]4[C@@]3(C)CC[C@@H]2O1
InChIKey: HUEQAFBTLSJEBL-WVGFPPCDSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88908
Assay: Inhibition of ACAT2 in mouse hepatic microsomal membranes assessed as decrease in formation of [14C]cholesteryl oleate from [1,14C]oleoyl co-enzyme A after 5 mins by bio-image analyzer
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 681.76, ALogP 7.12, HBA 9, HBD 1, PSA 117.32, QED 0.22
Compound (SMILES): Cc1cccc([C@@H]2OC[C@@]3(C)[C@@H]4C[C@H](OC(=O)c5ccc(C#N)cc5)[C@@]5(C)Oc6cc(-c7cccnc7)oc(=O)c6[C@H](O)[C@@H]5[C@@]4(C)CC[C@@H]3O2)c1
InChIKey: WSBKXEFDERVRCY-KFSBURAESA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 688.78, ALogP 6.85, HBA 10, HBD 1, PSA 141.11, QED 0.23
Compound (SMILES): Cc1cccc([C@@H]2OC[C@@]3(C)[C@@H]4C[C@H](OC(=O)c5ccc(F)cc5)[C@@]5(C)Oc6cc(-c7cccnc7)oc(=O)c6[C@H](O)[C@@H]5[C@@]4(C)CC[C@@H]3O2)c1
InChIKey: DYZJSEXRMHVHQP-WVGFPPCDSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 681.76, ALogP 7.12, HBA 9, HBD 1, PSA 117.32, QED 0.22
Compound (SMILES): Cc1ccc([C@@H]2OC[C@@]3(C)[C@@H]4C[C@H](OC(=O)c5ccc(C#N)cc5)[C@@]5(C)Oc6cc(-c7cccnc7)oc(=O)c6[C@H](O)[C@@H]5[C@@]4(C)CC[C@@H]3O2)cc1
InChIKey: OMJBIVQFVWRCFH-KFSBURAESA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 688.78, ALogP 6.85, HBA 10, HBD 1, PSA 141.11, QED 0.23
Compound (SMILES): Cc1ccc([C@@H]2OC[C@@]3(C)[C@@H]4C[C@H](OC(=O)c5ccc(F)cc5)[C@@]5(C)Oc6cc(-c7cccnc7)oc(=O)c6[C@H](O)[C@@H]5[C@@]4(C)CC[C@@H]3O2)cc1
InChIKey: AXEGOIFVSCVHQA-WVGFPPCDSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88908
Assay: Inhibition of ACAT2 in mouse hepatic microsomal membranes assessed as decrease in formation of [14C]cholesteryl oleate from [1,14C]oleoyl co-enzyme A after 5 mins by bio-image analyzer
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 681.76, ALogP 7.12, HBA 9, HBD 1, PSA 117.32, QED 0.22
Compound (SMILES): COc1ccccc1[C@@H]1OC[C@@]2(C)[C@@H]3C[C@H](OC(=O)c4ccc(C#N)cc4)[C@@]4(C)Oc5cc(-c6cccnc6)oc(=O)c5[C@H](O)[C@@H]4[C@@]3(C)CC[C@@H]2O1
InChIKey: DEXUFEXBFAJKNS-KFSBURAESA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 704.78, ALogP 6.55, HBA 11, HBD 1, PSA 150.34, QED 0.23
Compound (SMILES): C[C@@]12CO[C@@H](c3ccccc3F)O[C@H]1CC[C@@]1(C)[C@H]2C[C@H](OC(=O)c2ccc(C#N)cc2)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]12
InChIKey: ZIJYBRHNQICJRS-WVGFPPCDSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 692.74, ALogP 6.68, HBA 10, HBD 1, PSA 141.11, QED 0.23
Compound (SMILES): Cc1ccc([C@@H]2OC[C@@]3(C)[C@@H]4C[C@H](OC(=O)c5ccc(C#N)cc5)[C@@]5(C)Oc6cc(-c7cccnc7)oc(=O)c6[C@H](O)[C@@H]5[C@@]4(C)CC[C@@H]3O2)c(C)c1
InChIKey: WVIAPFYMQGPOBJ-LRZAQUMYSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 702.8, ALogP 7.16, HBA 10, HBD 1, PSA 141.11, QED 0.22
Compound (SMILES): Cc1cccc(C)c1[C@@H]1OC[C@@]2(C)[C@@H]3C[C@H](OC(=O)c4ccc(C#N)cc4)[C@@]4(C)Oc5cc(-c6cccnc6)oc(=O)c5[C@H](O)[C@@H]4[C@@]3(C)CC[C@@H]2O1
InChIKey: ABZWZWCOZORHIB-LVIBBYQVSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 702.8, ALogP 7.16, HBA 10, HBD 1, PSA 141.11, QED 0.22
Compound (SMILES): C[C@@]12CO[C@@H](c3cccc4ccccc34)O[C@H]1CC[C@@]1(C)[C@H]2C[C@H](OC(=O)c2ccc(C#N)cc2)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]12
InChIKey: ABAFUEDZNZDZEN-RMUOXLJFSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 724.81, ALogP 7.69, HBA 10, HBD 1, PSA 141.11, QED 0.18
Compound (SMILES): C[C@@]12CO[C@@H](c3ccccc3)O[C@H]1CC[C@@]1(C)[C@H]2C[C@H](OC(=O)c2ccc(C#N)cc2)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]12
InChIKey: OLMLXIHADMDRSC-WVGFPPCDSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 674.75, ALogP 6.54, HBA 10, HBD 1, PSA 141.11, QED 0.24
Compound (SMILES): C[C@@]12CO[C@@H](c3ccccc3)O[C@H]1CC[C@@]1(C)[C@H]2C[C@H](OC(=O)c2ccc(F)cc2)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]12
InChIKey: SSALRGGWBKQCMM-MKSFZIRSSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 667.73, ALogP 6.81, HBA 9, HBD 1, PSA 117.32, QED 0.23
Compound (SMILES): C[C@@]12CO[C@@H](c3ccccc3)O[C@H]1CC[C@@]1(C)[C@H]2C[C@H](OC(=O)c2ccc(Cl)cc2)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]12
InChIKey: LUEHPNMNJQYIBP-MKSFZIRSSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 684.19, ALogP 7.32, HBA 9, HBD 1, PSA 117.32, QED 0.22
Compound (SMILES): C[C@@]12CO[C@@H](c3ccccc3)O[C@H]1CC[C@@]1(C)[C@H]2C[C@H](OC(=O)c2ccc(Br)cc2)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]12
InChIKey: MOVFSWCSVVAQKY-MKSFZIRSSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 728.64, ALogP 7.43, HBA 9, HBD 1, PSA 117.32, QED 0.21
Compound (SMILES): C[C@@]12CO[C@@H](c3ccccc3)O[C@H]1CC[C@@]1(C)[C@H]2C[C@H](OC(=O)c2cccc(F)c2)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]12
InChIKey: RLZGQRJGUGQLGV-MKSFZIRSSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 667.73, ALogP 6.81, HBA 9, HBD 1, PSA 117.32, QED 0.23
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N[C@@H]1CCCc2ccccc21)C(C)C
InChIKey: OVEYZHGFBIYALJ-GXBVYBDKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP-BIR2 domain (unknown origin) by fluorescence polarization assay
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 593.77, ALogP 3.51, HBA 6, HBD 5, PSA 137.66, QED 0.2
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCN)C(=O)N[C@@H]1CCCc2ccccc21)C(C)C
InChIKey: WDMKUTLEJONAPH-CZGNIMDHSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP-BIR2 domain (unknown origin) by fluorescence polarization assay
Measurement: Ki = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 445.61, ALogP 1.15, HBA 5, HBD 5, PSA 125.35, QED 0.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H]1CCCc2ccccc21)C(C)C
InChIKey: XIIRQXDXNSJBAV-VLQPXKRTSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP-BIR2 domain (unknown origin) by fluorescence polarization assay
Measurement: Ki = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 418.54, ALogP 0.41, HBA 5, HBD 5, PSA 119.56, QED 0.4
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@@H]1CCCc2ccccc21)C(C)C
InChIKey: LAEIPUYJNBHTFF-QTMWPNOBSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP-BIR2 domain (unknown origin) by fluorescence polarization assay
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 579.74, ALogP 3.12, HBA 6, HBD 5, PSA 137.66, QED 0.22
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NNc1ccccc1)[C@@H](C)O)C(C)C
InChIKey: YOBWRFPWSISANW-XRGAULLZSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP-BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: Ki = 30070 nM (pChEMBL 4.519999980926514)
Descriptors: MW 393.49, ALogP -0.26, HBA 6, HBD 6, PSA 131.59, QED 0.3
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)Nc1cccc2ccccc12
InChIKey: ODQVNQDIPJQJSW-OWQGQXMQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP-BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: Ki > 39000 nM (pChEMBL 4.408999919891357)
Descriptors: MW 400.48, ALogP 0.74, HBA 5, HBD 5, PSA 133.55, QED 0.45
Compound (SMILES): Oc1ccc(-c2nc3cc4c(cc3s2)CCC4)c(O)c1
InChIKey: MOZUFTZQUPYNDW-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate assessed as amount of dopachrome produced after 30 mins by spectrophotometry
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 283.35, ALogP 3.86, HBA 4, HBD 2, PSA 53.35, QED 0.71
Compound (SMILES): CCc1nc(Nc2cccnc2Oc2ccccc2C(C)(C)C)sc1-c1ccccc1
InChIKey: JNLLMVHPIRGPEL-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 429.59, ALogP 7.6, HBA 5, HBD 1, PSA 47.04, QED 0.34
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(C)(C)C)c(-c2ccccc2)s1
InChIKey: APQMVTDYOJHJQN-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 457.64, ALogP 8.34, HBA 5, HBD 1, PSA 47.04, QED 0.33
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(F)(F)F)c(-c2ccccc2)s1
InChIKey: KNOIYFKBCGOCRX-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 469.53, ALogP 8.06, HBA 5, HBD 1, PSA 47.04, QED 0.32
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(C)(C)CC(=O)O)c(-c2ccccc2)s1
InChIKey: LGUMZZDDXJXMMC-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 501.65, ALogP 7.79, HBA 6, HBD 2, PSA 84.34, QED 0.26
Compound (SMILES): CN(C)C(=O)c1nc(Nc2cccnc2Oc2ccccc2C(C)(C)C)sc1-c1ccccc1
InChIKey: ANYGTWZUDLCXOU-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 472.61, ALogP 6.74, HBA 6, HBD 1, PSA 67.35, QED 0.34
Compound (SMILES): Cc1sc(Nc2cccnc2Oc2ccccc2C(C)(C)C)nc1C(F)(F)F
InChIKey: WKEMPOYEXIJENE-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 407.46, ALogP 6.7, HBA 5, HBD 1, PSA 47.04, QED 0.52
Compound (SMILES): CCOC(=O)c1sc(Nc2cccnc2Oc2ccccc2C(C)(C)C)nc1C(F)(F)F
InChIKey: YZTFZFZGNMASQK-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 465.5, ALogP 6.57, HBA 7, HBD 1, PSA 73.34, QED 0.42
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(F)(F)F)c(C#N)s1
InChIKey: LSERZMVXHIFCNZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 418.44, ALogP 6.26, HBA 6, HBD 1, PSA 70.83, QED 0.54
Compound (SMILES): CC(Oc1c(N)ncc2c(-c3cnn(C4CCNCC4)c3)coc12)c1cc(F)ccc1Cl
InChIKey: WJFDBQVYWMICAV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using biotinylated poly(Glu,Tyr) as substrate after 60 mins
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 455.92, ALogP 5.13, HBA 7, HBD 2, PSA 91.13, QED 0.43
Compound (SMILES): CC(Oc1c(N)ncc2c(-c3cnn(C4CCNCC4)c3)coc12)c1cccc(F)c1Cl
InChIKey: LSPZFWOXMQPGCR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using biotinylated poly(Glu,Tyr) as substrate after 60 mins
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 455.92, ALogP 5.13, HBA 7, HBD 2, PSA 91.13, QED 0.43
Compound (SMILES): CC(Oc1c(N)ncc2c(-c3cnn(C4CCNCC4)c3)coc12)c1c(Cl)ccc(Cl)c1Cl
InChIKey: STXPRFFEROUFAY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using biotinylated poly(Glu,Tyr) as substrate after 60 mins
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 506.82, ALogP 6.3, HBA 7, HBD 2, PSA 91.13, QED 0.31
Compound (SMILES): COc1ccc(Cl)c([C@@H](C)Oc2c(N)ncc3c(-c4cnn(C5CCNCC5)c4)coc23)c1Cl
InChIKey: FYROKEXISSVRSS-CYBMUJFWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using biotinylated poly(Glu,Tyr) as substrate after 60 mins
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 502.4, ALogP 5.65, HBA 8, HBD 2, PSA 100.36, QED 0.35
Compound (SMILES): CC(Oc1c(N)ncc2c(-c3cnn(C4CCNCC4)c3)coc12)c1c(Cl)c(F)cc(F)c1Cl
InChIKey: DHPPBOUXQKKIGF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using biotinylated poly(Glu,Tyr) as substrate after 60 mins
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 508.36, ALogP 5.92, HBA 7, HBD 2, PSA 91.13, QED 0.33
Compound (SMILES): CC(Oc1c(N)ncc2c(-c3cnn(C4CCNCC4)c3)coc12)c1c(Br)ccc(F)c1Cl
InChIKey: WZTDRWQMUGYQEG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using biotinylated poly(Glu,Tyr) as substrate after 60 mins
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 534.82, ALogP 5.89, HBA 7, HBD 2, PSA 91.13, QED 0.31
Compound (SMILES): CC(Oc1c(N)ncc2c(-c3cnn(C4CCNCC4)c3)coc12)c1c(Cl)cc(Cl)cc1Cl
InChIKey: PCQXYXGJNHDXJP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using biotinylated poly(Glu,Tyr) as substrate after 60 mins
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 506.82, ALogP 6.3, HBA 7, HBD 2, PSA 91.13, QED 0.33
Compound (SMILES): C[C@@H](Oc1c(N)ncc2c(-c3cnn(C4CCNCC4)c3)coc12)c1c(Cl)ccc(F)c1Cl
InChIKey: RFKWZWJQRQCLJF-GFCCVEGCSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET in human MKN45 cells assessed as phosphorylated MET levels after 4 hrs
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 490.37, ALogP 5.78, HBA 7, HBD 2, PSA 91.13, QED 0.34
Compound (SMILES): C[C@H](Oc1c(N)ncc2c(-c3cnn(C4CCNCC4)c3)coc12)c1c(Cl)ccc(F)c1Cl
InChIKey: RFKWZWJQRQCLJF-LBPRGKRZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET in human MKN45 cells assessed as phosphorylated MET levels after 4 hrs
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 490.37, ALogP 5.78, HBA 7, HBD 2, PSA 91.13, QED 0.34
Compound (SMILES): Nc1ncc2c(-c3cnn(C4CCNCC4)c3)coc2c1OCc1c(Cl)ccc(F)c1Cl
InChIKey: SQNBRMRPJYPSFQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using biotinylated poly(Glu,Tyr) as substrate after 60 mins
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 476.34, ALogP 5.22, HBA 7, HBD 2, PSA 91.13, QED 0.38
Compound (SMILES): CCC(Oc1c(N)ncc2c(-c3cnn(C4CCNCC4)c3)coc12)c1c(Cl)ccc(F)c1Cl
InChIKey: RSBGPRGRBPDFBV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET in human MKN45 cells assessed as phosphorylated MET levels after 4 hrs
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 504.39, ALogP 6.17, HBA 7, HBD 2, PSA 91.13, QED 0.31
Compound (SMILES): CCCC(Oc1c(N)ncc2c(-c3cnn(C4CCNCC4)c3)coc12)c1c(Cl)ccc(F)c1Cl
InChIKey: LAXINFVDHAMRQJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using biotinylated poly(Glu,Tyr) as substrate after 60 mins
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 518.42, ALogP 6.56, HBA 7, HBD 2, PSA 91.13, QED 0.27
Compound (SMILES): C=CCC(Oc1c(N)ncc2c(-c3cnn(C4CCNCC4)c3)coc12)c1c(Cl)ccc(F)c1Cl
InChIKey: SLOCHCSZEMKCFK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET in human MKN45 cells assessed as phosphorylated MET levels after 4 hrs
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 516.4, ALogP 6.34, HBA 7, HBD 2, PSA 91.13, QED 0.22
Compound (SMILES): C#CCC(Oc1c(N)ncc2c(-c3cnn(C4CCNCC4)c3)coc12)c1c(Cl)ccc(F)c1Cl
InChIKey: VPGLBWRUBBOYIG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CP3A4 (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 514.39, ALogP 5.79, HBA 7, HBD 2, PSA 91.13, QED 0.25
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3coc4c(O[C@H](C)c5c(Cl)ccc(F)c5Cl)c(N)ncc34)cn2)CC1
InChIKey: MBGJDTXAMHYTKV-CYBMUJFWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using biotinylated poly(Glu,Tyr) as substrate after 60 mins
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 532.4, ALogP 6.04, HBA 7, HBD 1, PSA 99.41, QED 0.31
Compound (SMILES): C[C@@H](Oc1c(N)ncc2c(-c3cn[nH]c3)coc12)c1c(Cl)ccc(F)c1Cl
InChIKey: YOHXXRDPTFGPHG-MRVPVSSYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using biotinylated poly(Glu,Tyr) as substrate after 60 mins
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 407.23, ALogP 5.39, HBA 5, HBD 2, PSA 89.96, QED 0.44
Compound (SMILES): C[C@@H](Oc1c(N)ncc2c(-c3ccccc3)coc12)c1c(Cl)ccc(F)c1Cl
InChIKey: JIPIMCFZUZYHMQ-LLVKDONJSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using biotinylated poly(Glu,Tyr) as substrate after 60 mins
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 417.27, ALogP 6.66, HBA 4, HBD 1, PSA 61.28, QED 0.38
Compound (SMILES): C[C@@H](Oc1c(N)ncc2c(-c3ccccn3)coc12)c1c(Cl)ccc(F)c1Cl
InChIKey: WMYJJXXLUNFXEG-SNVBAGLBSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using biotinylated poly(Glu,Tyr) as substrate after 60 mins
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 418.26, ALogP 6.06, HBA 5, HBD 1, PSA 74.17, QED 0.41
Compound (SMILES): C[C@@H](Oc1c(N)ncc2c(-c3cccnc3)coc12)c1c(Cl)ccc(F)c1Cl
InChIKey: QPCOAMAPVVYBJF-SNVBAGLBSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using biotinylated poly(Glu,Tyr) as substrate after 60 mins
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 418.26, ALogP 6.06, HBA 5, HBD 1, PSA 74.17, QED 0.41
Compound (SMILES): C[C@@H](Oc1c(N)ncc2c(-c3ccncc3)coc12)c1c(Cl)ccc(F)c1Cl
InChIKey: WSHKNNQVBXNHST-SNVBAGLBSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using biotinylated poly(Glu,Tyr) as substrate after 60 mins
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 418.26, ALogP 6.06, HBA 5, HBD 1, PSA 74.17, QED 0.41
Compound (SMILES): C[C@@H](Oc1c(N)ncc2c(C3=CCNCC3)coc12)c1c(Cl)ccc(F)c1Cl
InChIKey: TWIKWMMVTICGGP-SNVBAGLBSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using biotinylated poly(Glu,Tyr) as substrate after 60 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 422.29, ALogP 5.37, HBA 5, HBD 2, PSA 73.31, QED 0.55
Compound (SMILES): C[C@@H](Oc1c(N)ncc2c(C3CCNCC3)coc12)c1c(Cl)ccc(F)c1Cl
InChIKey: BBXLGUCGJFPNCG-SNVBAGLBSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using biotinylated poly(Glu,Tyr) as substrate after 60 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 424.3, ALogP 5.46, HBA 5, HBD 2, PSA 73.31, QED 0.54
Compound (SMILES): CNC(=O)c1coc2c(O[C@H](C)c3c(Cl)ccc(F)c3Cl)c(N)ncc12
InChIKey: YTFTTZRBQUIPPL-SSDOTTSWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using biotinylated poly(Glu,Tyr) as substrate after 60 mins
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 398.22, ALogP 4.36, HBA 5, HBD 2, PSA 90.38, QED 0.64
Compound (SMILES): CC(=O)N1CC=C(c2coc3c(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c(N)ncc23)CC1
InChIKey: JHXOYBYPYLVIMP-LLVKDONJSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using biotinylated poly(Glu,Tyr) as substrate after 60 mins
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 464.32, ALogP 5.63, HBA 5, HBD 1, PSA 81.59, QED 0.51
Compound (SMILES): COC(=O)N1CC=C(c2coc3c(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c(N)ncc23)CC1
InChIKey: IXEYQVAKJSHXNX-LLVKDONJSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using biotinylated poly(Glu,Tyr) as substrate after 60 mins
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 480.32, ALogP 5.85, HBA 6, HBD 1, PSA 90.82, QED 0.47
Compound (SMILES): C[C@@H](Oc1c(N)ncc2c(C3=CCN(C(=O)N(C)C)CC3)coc12)c1c(Cl)ccc(F)c1Cl
InChIKey: RYXVUTWLXIFFFD-GFCCVEGCSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using biotinylated poly(Glu,Tyr) as substrate after 60 mins
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 493.37, ALogP 5.77, HBA 5, HBD 1, PSA 84.83, QED 0.47
Compound (SMILES): CNC(=O)N1CC=C(c2coc3c(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c(N)ncc23)CC1
InChIKey: UJWGWBLKWWPRTG-LLVKDONJSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using biotinylated poly(Glu,Tyr) as substrate after 60 mins
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 479.34, ALogP 5.42, HBA 5, HBD 2, PSA 93.62, QED 0.49
Compound (SMILES): C[C@@H](Oc1c(N)ncc2c(C3=CCN(C(N)=O)CC3)coc12)c1c(Cl)ccc(F)c1Cl
InChIKey: LVYXERPKYAQGKM-SNVBAGLBSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation in HUVEC
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 465.31, ALogP 5.16, HBA 5, HBD 2, PSA 107.61, QED 0.52
Compound (SMILES): C[C@@H](Oc1c(N)ncc2c(C3=CCN(S(N)(=O)=O)CC3)coc12)c1c(Cl)ccc(F)c1Cl
InChIKey: SOFIJJPAHAAJKO-SNVBAGLBSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using biotinylated poly(Glu,Tyr) as substrate after 60 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 501.37, ALogP 4.29, HBA 6, HBD 2, PSA 124.68, QED 0.5
Compound (SMILES): CC(Oc1c(N)ncc2c(-c3cnn(C4CCNCC4)c3)coc12)c1c(Cl)ccc(F)c1Cl
InChIKey: RFKWZWJQRQCLJF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET in human MKN45 cells assessed as phosphorylated MET levels after 4 hrs
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 490.37, ALogP 5.78, HBA 7, HBD 2, PSA 91.13, QED 0.34
Compound (SMILES): CC(Oc1c(N)ncc2c(-c3cnn(C4CCNCC4)c3)coc12)c1c(Cl)cccc1Cl
InChIKey: KMRLQWOJFKOHFR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using biotinylated poly(Glu,Tyr) as substrate after 60 mins
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 472.38, ALogP 5.64, HBA 7, HBD 2, PSA 91.13, QED 0.39
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CCCC(=O)NO)nn1
InChIKey: FCAUHGBKWVFDBE-PJPYIVHJSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 after 30 mins by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 440.54, ALogP 3.01, HBA 7, HBD 4, PSA 120.5, QED 0.42
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CCCCC(=O)NO)nn1
InChIKey: NQLWXGCRFJUDHZ-XIKCKBGFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 after 30 mins by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 454.57, ALogP 3.4, HBA 7, HBD 4, PSA 120.5, QED 0.3
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CCCCCC(=O)NO)nn1
InChIKey: JGSFOAQPGBGFFT-DRQOZCJDSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 after 30 mins by fluorescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 468.6, ALogP 3.79, HBA 7, HBD 4, PSA 120.5, QED 0.28
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CCCCCCC(=O)NO)nn1
InChIKey: CSZCUROGBVVUSP-VJBPQSTDSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 after 30 mins by fluorescence assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 482.63, ALogP 4.18, HBA 7, HBD 4, PSA 120.5, QED 0.25
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CCCCCCCC(=O)NO)nn1
InChIKey: ZSSMDSFVQGDIQQ-IOWGZZRXSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 after 30 mins by fluorescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 496.65, ALogP 4.57, HBA 7, HBD 4, PSA 120.5, QED 0.23
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)Cc2ccc(-c3cn(CCCCCC(=O)NO)nn3)cc2)cc1)c1ccccc1
InChIKey: NIPBEOJRUSKLGA-CUXNAULPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 30 mins by fluorescence assay
Measurement: IC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 643.83, ALogP 7.89, HBA 7, HBD 2, PSA 92.51, QED 0.05
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)Cc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc1)c1ccccc1
InChIKey: QMIYTBVVEXLKCW-CUXNAULPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 30 mins by fluorescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 633.83, ALogP 8.35, HBA 5, HBD 3, PSA 90.9, QED 0.04
Compound (SMILES): CCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C(F)(F)F)c(F)c1F
InChIKey: REUSLHRPQIDTIG-PGRDOPGGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 540.96, ALogP 5.87, HBA 4, HBD 1, PSA 50.16, QED 0.38
Compound (SMILES): CCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1cc(F)c(C(F)(F)F)cc1F
InChIKey: RJLZDLBYNVLDFY-RBBKRZOGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 540.96, ALogP 5.87, HBA 4, HBD 1, PSA 50.16, QED 0.38
Compound (SMILES): CCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1cc(F)c(C(F)(F)F)c(F)c1
InChIKey: ZLSMEEAKWIEMPS-SIKLNZKXSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 540.96, ALogP 5.87, HBA 4, HBD 1, PSA 50.16, QED 0.38
Compound (SMILES): CCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(F)c(F)c1F
InChIKey: XHQMKEBDSFVCRN-PGRDOPGGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 490.96, ALogP 4.99, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(F)c(C(F)(F)F)c1
InChIKey: DHNCEBMPVGHRHE-RBBKRZOGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 522.97, ALogP 5.73, HBA 4, HBD 1, PSA 50.16, QED 0.4
Compound (SMILES): CCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1cccc(C(F)(F)F)c1F
InChIKey: JBGYJNXLWJHQEB-SIKLNZKXSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 522.97, ALogP 5.73, HBA 4, HBD 1, PSA 50.16, QED 0.4
Compound (SMILES): CNC(=O)[C@@H](c1ccccc1)N1CCn2c(C3CC3)nc(Cl)c2[C@@H]1CCc1cccc(C(F)(F)F)c1
InChIKey: ZJBYRMRJSSUJAN-FCHUYYIVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 517, ALogP 5.91, HBA 4, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): CNC(=O)[C@@H](c1ccccc1)N1CCn2c(C3CC3)nc(Cl)c2[C@@H]1CCc1ccc(C(F)(F)F)c(F)c1
InChIKey: DORGLWRUSJYQIH-FCHUYYIVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 534.99, ALogP 6.05, HBA 4, HBD 1, PSA 50.16, QED 0.38
Compound (SMILES): CNC(=O)[C@@H](c1ccccc1)N1CCn2c(C3CC3)nc(Cl)c2[C@@H]1CCc1ccc(C(F)(F)F)cc1F
InChIKey: GRPJZRATDPRBRC-FCHUYYIVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 534.99, ALogP 6.05, HBA 4, HBD 1, PSA 50.16, QED 0.38
Compound (SMILES): CNC(=O)[C@@H](c1ccccc1)N1CCn2c(C3CC3)nc(Cl)c2[C@@H]1CCc1ccc(OC(F)F)c(F)c1
InChIKey: FCMOLTBBHHJGKE-RBBKRZOGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 532.99, ALogP 5.63, HBA 5, HBD 1, PSA 59.39, QED 0.39
Compound (SMILES): CCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1cccc(C(F)(F)F)c1
InChIKey: MDFSQXNIGWLENM-RBBKRZOGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 504.98, ALogP 5.59, HBA 4, HBD 1, PSA 50.16, QED 0.46
Compound (SMILES): CCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2COc1ccc(C(F)(F)F)cc1
InChIKey: CZYXAQRHFGYGFW-PZJWPPBQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 506.96, ALogP 5.04, HBA 5, HBD 1, PSA 59.39, QED 0.49
Compound (SMILES): CCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2COc1cccc(C(F)(F)F)c1
InChIKey: YTPUXNYYNVRQMZ-PZJWPPBQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 506.96, ALogP 5.04, HBA 5, HBD 1, PSA 59.39, QED 0.49
Compound (SMILES): CCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C#N)cc1
InChIKey: BSBWUAILNLVADI-JTHBVZDNSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 3902 nM (pChEMBL 5.409999847412109)
Descriptors: MW 462, ALogP 4.45, HBA 5, HBD 1, PSA 73.95, QED 0.56
Compound (SMILES): CCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(OC(F)F)cc1
InChIKey: MJHXGXZEPHVNFC-RBBKRZOGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 502.99, ALogP 5.18, HBA 5, HBD 1, PSA 59.39, QED 0.44
Compound (SMILES): CCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(OC(F)(F)F)cc1
InChIKey: FOHHMRZZRKXJNV-RBBKRZOGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 520.98, ALogP 5.47, HBA 5, HBD 1, PSA 59.39, QED 0.43
Compound (SMILES): CCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C(F)(F)F)c(F)c1
InChIKey: DTDMEOZOHXAFQH-RBBKRZOGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 522.97, ALogP 5.73, HBA 4, HBD 1, PSA 50.16, QED 0.4
Compound (SMILES): CCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@@H]2CCc1ccc(C(F)(F)F)c(F)c1
InChIKey: DTDMEOZOHXAFQH-IFMALSPDSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 522.97, ALogP 5.73, HBA 4, HBD 1, PSA 50.16, QED 0.4
Compound (SMILES): CCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C(F)(F)F)c(Cl)c1
InChIKey: NCOHRIIHNHPMTA-RBBKRZOGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 539.43, ALogP 6.25, HBA 4, HBD 1, PSA 50.16, QED 0.39
Compound (SMILES): CCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C(F)(F)F)cc1F
InChIKey: IDDWJIRKYUPPBJ-RBBKRZOGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 522.97, ALogP 5.73, HBA 4, HBD 1, PSA 50.16, QED 0.4
Compound (SMILES): COc1ccc2c(c1)C=C(/C=C/C(=O)c1ccccc1OC)CO2
InChIKey: KDYHCNPDOUTSQX-VQHVLOKHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using p-tyramine substrate by HPLC method
Measurement: IC50 = 13710 nM (pChEMBL 4.860000133514404)
Descriptors: MW 322.36, ALogP 3.92, HBA 4, HBD 0, PSA 44.76, QED 0.62
Compound (SMILES): CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nc(NC(=O)CCNC(=O)CCNC(=O)c9ccc(NC(=O)CCCCCCC(=O)NO)cc9)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIKey: YYAUOTPHWZKVPU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) after 30 mins by fluorometric analysis
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 1598.76
Compound (SMILES): CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nc(NC(=O)CCNC(=O)CCNC(=O)CCCCCCC(=O)NO)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIKey: INEHQGMIZDVJBY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) after 30 mins by fluorometric analysis
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 1479.63
Compound (SMILES): CCCCNc1nc2ccccc2n1C
InChIKey: FYOLAFLVTAEHOJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE using acetylthiocholine iodide as substrate incubated for 20 mins prior to substrate addition measured for 1 hr by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.29, ALogP 2.79, HBA 3, HBD 1, PSA 29.85, QED 0.77
Compound (SMILES): CCCCN(C)c1nc2ccccc2n1C
InChIKey: MQDHWQWAQCVOTC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE using acetylthiocholine iodide as substrate incubated for 20 mins prior to substrate addition measured for 1 hr by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.32, ALogP 2.81, HBA 3, HBD 0, PSA 21.06, QED 0.78