lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C[C@H]2c3c(O)cc(CCCCBr)cc3OC(C)(C)[C@@H]2CC1
InChIKey: CJMRKPVKRCLPDV-HZPDHXFCSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant His-tagged VEGFR2 assessed as infrared absorption
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 379.34, ALogP 5.72, HBA 2, HBD 1, PSA 29.46, QED 0.41
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CCCCCBr)cc1OC2(C)C
InChIKey: WUHQTFATTHTTJQ-IAGOWNOFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant His-tagged VEGFR2 assessed as infrared absorption
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 393.37, ALogP 6.11, HBA 2, HBD 1, PSA 29.46, QED 0.37
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCCCBr)cc1OC2(C)C
InChIKey: SZDVFUZKFPGYEK-WOJBJXKFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant His-tagged VEGFR2 assessed as infrared absorption
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 449.47, ALogP 7.63, HBA 2, HBD 1, PSA 29.46, QED 0.26
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CCCCC(F)(F)F)cc1OC2(C)C
InChIKey: JIFAGTGHNWWHCX-HZPDHXFCSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant His-tagged VEGFR2 assessed as infrared absorption
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 368.44, ALogP 6.28, HBA 2, HBD 1, PSA 29.46, QED 0.5
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CF)C[C@@H]21
InChIKey: FXMUDGJSNZLEIN-IAGOWNOFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant His-tagged VEGFR2 assessed as infrared absorption
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 332.46, ALogP 5.69, HBA 2, HBD 1, PSA 29.46, QED 0.55
Compound (SMILES): C=C(CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)[C@H](O)Cc1c(O)cc(C)c(C=O)c1O
InChIKey: ASRCGMNGONCIBU-WSBRVHRESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of protein farnesyltransferase from human EC17 cells using [3H]FPP and GTP-H-Ras
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 388.5, ALogP 4.1, HBA 5, HBD 3, PSA 94.83, QED 0.48
Compound (SMILES): C=C(CC[C@H]1[C@@H](C)CCCC1(C)C)C(O)Cc1c(O)cc(C)c(C=O)c1O
InChIKey: YOVCMWYBBMXELB-VEUFKTSSSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of protein farnesyltransferase from human EC17 cells using [3H]FPP and GTP-H-Ras
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.52, ALogP 4.92, HBA 4, HBD 3, PSA 77.76, QED 0.47
Compound (SMILES): C=C(CCC1CCCCC1)C(O)Cc1c(O)cc(C)c(C=O)c1O
InChIKey: XXGWIUHKOOBSSM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of protein farnesyltransferase from human EC17 cells using [3H]FPP and GTP-H-Ras
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.44, ALogP 4.04, HBA 4, HBD 3, PSA 77.76, QED 0.52
Compound (SMILES): C=C(CC/C=C(\C)CCC=C(C)C)C(O)Cc1c(O)cc(C)c(C=O)c1O
InChIKey: WQEXSQPMWIFHOZ-MHWRWJLKSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of protein farnesyltransferase from human EC17 cells using [3H]FPP and GTP-H-Ras
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.51, ALogP 5.15, HBA 4, HBD 3, PSA 77.76, QED 0.39
Compound (SMILES): C=C(C)C(O)Cc1c(O)cc(C)c(C=O)c1O
InChIKey: DDYFCULPQUTRIA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of protein farnesyltransferase from human EC17 cells using [3H]FPP and GTP-H-Ras
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 236.27, ALogP 1.7, HBA 4, HBD 3, PSA 77.76, QED 0.55
Compound (SMILES): C=C(CCc1c(C)cccc1C)C(O)Cc1c(O)cc(C)c(C=O)c1O
InChIKey: UDTFJWUWPLROGX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of protein farnesyltransferase from human EC17 cells using [3H]FPP and GTP-H-Ras
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.45, ALogP 3.93, HBA 4, HBD 3, PSA 77.76, QED 0.52
Compound (SMILES): C=C(CCC12CC3CC(CC(C3)C1)C2)C(O)Cc1c(O)cc(C)c(C=O)c1O
InChIKey: JRRAIKOQVWYEFJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of protein farnesyltransferase from human EC17 cells using [3H]FPP and GTP-H-Ras
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.52, ALogP 4.67, HBA 4, HBD 3, PSA 77.76, QED 0.47
Compound (SMILES): Cc1cc(O)c(CC(O)C(C)CC[C@H]2[C@@H](C)CCCC2(C)C)c(O)c1C=O
InChIKey: VMKISOBQXVKOEY-RLQQDGNTSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of protein farnesyltransferase from human EC17 cells using [3H]FPP and GTP-H-Ras
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.54, ALogP 5, HBA 4, HBD 3, PSA 77.76, QED 0.59
Compound (SMILES): C=C(CC[C@H]1[C@@H](C)CCCC1(C)C)C(=O)Cc1c(O)cc(C)c(C=O)c1O
InChIKey: ZDEDZFRJQXNDJU-LIRRHRJNSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of protein farnesyltransferase from human EC17 cells using [3H]FPP and GTP-H-Ras
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.51, ALogP 5.13, HBA 4, HBD 2, PSA 74.6, QED 0.51
Compound (SMILES): Cc1cc(O)c2c(c1C=O)OCC(CC[C@H]1[C@@H](C)CCCC1(C)C)=CC2
InChIKey: WMYGPGWEPCFRQM-YWZLYKJASA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of protein farnesyltransferase from human EC17 cells using [3H]FPP and GTP-H-Ras
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.51, ALogP 5.62, HBA 3, HBD 1, PSA 46.53, QED 0.56
Compound (SMILES): C=C(CC[C@H]1[C@@H](C)CCCC1(C)C)C(O)Cc1c(OC)cc(C)c(C=O)c1O
InChIKey: YBMICEMJFVKQDC-XABNSEFBSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of protein farnesyltransferase from human EC17 cells using [3H]FPP and GTP-H-Ras
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.55, ALogP 5.22, HBA 4, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): C=C(CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)C(O)Cc1c(O)cc(C)cc1O
InChIKey: XPOIWYNJBIPBTC-FKWHQFCNSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of protein farnesyltransferase from human EC17 cells using [3H]FPP and GTP-H-Ras
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.49, ALogP 4.29, HBA 4, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): C=C(CC[C@H]1[C@@H](C)CCCC1(C)C)C(O)Cc1c(O)cc(C)cc1O
InChIKey: DNUHBEUBUMMJJB-SIYBWXAISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of protein farnesyltransferase from human EC17 cells using [3H]FPP and GTP-H-Ras
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.51, ALogP 5.11, HBA 3, HBD 3, PSA 60.69, QED 0.63
Compound (SMILES): COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1OCc1ccccc1
InChIKey: LZOBUTUXJXUMAW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human DNA polymerase beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 496.61, ALogP 6.44, HBA 5, HBD 1, PSA 67.87, QED 0.44
Compound (SMILES): COc1ncc([C@H]2c3ccccc3C=NN2C(=O)/C=C/c2cc(Cc3cnc(N)nc3N)cc(OC)c2OC)cn1
InChIKey: DQACSDIFXYEAFK-DRUWVYPFSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 552.6, ALogP 3.03, HBA 11, HBD 2, PSA 163.96, QED 0.31
Compound (SMILES): Cc1sc2nc(-c3ccccc3)[nH]c(=O)c2c1C
InChIKey: BAYOCOYPAILNCK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of HIV-1 HXB2 reverse transcriptase p66/p51 after 10 mins by fluorescence spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.33, ALogP 3.27, HBA 3, HBD 1, PSA 45.75, QED 0.73
Compound (SMILES): COc1ccc(-c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1
InChIKey: GLRQRYIXJVTVQV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of wild type HIV-1 reverse transcriptase using 18 nucleotide 3'-fluorescein-labeled RNA/18 nucleotide 5'-dabsyl-labeled DNA hybrid as substrate after 10 mins by fluorescence spectrometric analysis
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 286.36, ALogP 3.28, HBA 4, HBD 1, PSA 54.98, QED 0.79
Compound (SMILES): COc1ccc(NC2CCN(CCc3ccccc3)CC2)cc1OC
InChIKey: BPGSKQWKWPUILD-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 46039.62 nM (pChEMBL 4.340000152587891)
Descriptors: MW 340.47, ALogP 3.82, HBA 4, HBD 1, PSA 33.73, QED 0.83
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)c2c(c1OC)O[C@@H](C1CC1)C=C2
InChIKey: HWJPWWYTGBZDEG-CQSZACIVSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR F98Y mutant by MTS assay
Measurement: IC50 = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 354.41, ALogP 2.43, HBA 7, HBD 2, PSA 105.51, QED 0.85
Compound (SMILES): CCCCCCCCCC[C@@H]1C(=O)O[C@H]1CCc1ccc(OC)c(OC)c1
InChIKey: ASVWFAVGLYUDFD-PMACEKPBSA-N
Target: Acyl-protein thioesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95372
Assay: Inhibition of APT2 (unknown origin)
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 376.54, ALogP 5.71, HBA 4, HBD 0, PSA 44.76, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1ccc(C#N)cc1)C(=O)Nc1cc(C(=O)NCc2ccccc2)cc(-c2ccc(C(N)=O)cc2)c1
InChIKey: PEXNGCNKHRPGFE-YDAXCOIMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Displacement of 5-carboxyfluorescein-GpYLPQTV-NH2 from mouse recombinant His-tagged STAT3-SH2 domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 830.83, ALogP 5.24, HBA 8, HBD 7, PSA 250.04, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1ccc(C#N)cc1)C(=O)Nc1cc(C(=O)NCc2ccccc2)cc(-c2ccc(C#N)cc2)c1
InChIKey: GJFOCANYFVUXTR-ZAQUEYBZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 dimerization in mouse NIH3T3 cells expressing v-Src assessed as disruption of STAT3-STAT3: DNA complexation in nucleus after 30 mins by electrophoretic mobility shift assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 812.82, ALogP 6.01, HBA 8, HBD 6, PSA 230.74, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1ccc(C#N)cc1)C(=O)Nc1cc(C(=O)NCc2ccccc2)cc(-c2cccc(C#N)c2)c1
InChIKey: YRGMOJWHYSHMKB-ZAQUEYBZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 dimerization in mouse NIH3T3 cells expressing v-Src assessed as disruption of STAT3-STAT3: DNA complexation in nucleus after 30 mins by electrophoretic mobility shift assay
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 812.82, ALogP 6.01, HBA 8, HBD 6, PSA 230.74, QED 0.06
Compound (SMILES): COC(=O)c1cccc(-c2cc(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccc(OP(=O)(O)O)cc3)NC(=O)c3ccc(C#N)cc3)cc(C(=O)NCc3ccccc3)c2)c1
InChIKey: IGTKYGFVIRVRDC-ZAQUEYBZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 dimerization in mouse NIH3T3 cells expressing v-Src assessed as disruption of STAT3-STAT3: DNA complexation in nucleus after 30 mins by electrophoretic mobility shift assay
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 845.85, ALogP 5.92, HBA 9, HBD 6, PSA 233.25, QED 0.05
Compound (SMILES): CNC(=O)c1cnc(N2CCN(C3CCN(C(C)c4ccc(Cl)cc4)CC3)[C@@H](C)C2)c(Cl)c1
InChIKey: FJEIYFQAVBQPFG-ZENAZSQFSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 490.48, ALogP 4.48, HBA 5, HBD 1, PSA 51.71, QED 0.67
Compound (SMILES): CNC(=O)c1cnc(N2CCN(C3CCN(C4CCc5cc(Cl)ccc54)CC3)[C@@H](C)C2)c(Cl)c1
InChIKey: OGWJKZBNEAPGLN-KEJDIYNNSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 502.49, ALogP 4.41, HBA 5, HBD 1, PSA 51.71, QED 0.67
Compound (SMILES): O=C(NCc1ccc(F)c(F)c1)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)CC2)c(Cl)c1
InChIKey: FMYKWJDOTAPBPQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 574.5, ALogP 5.38, HBA 5, HBD 1, PSA 51.71, QED 0.41
Compound (SMILES): C[C@H]1CN(c2ncc(C(=O)NCc3ccc(F)c(F)c3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: KXOXGMSSGWQNPP-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 588.53, ALogP 5.77, HBA 5, HBD 1, PSA 51.71, QED 0.38
Compound (SMILES): CCNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4F)CC3)[C@@H](CC)C2)c(Cl)c1
InChIKey: LXEUJQNDOXTGHH-NRFANRHFSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 522.5, ALogP 4.84, HBA 5, HBD 1, PSA 51.71, QED 0.56
Compound (SMILES): Clc1ccc(-n2nc3c(cnc4ccccc43)c2OCC2CC2)cc1
InChIKey: NFINWJGHOWQVKC-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flumazenil from GABAA receptor subunit alpha-2 expressed in CHO cells
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 349.82, ALogP 5.02, HBA 4, HBD 0, PSA 39.94, QED 0.52
Compound (SMILES): Clc1ccc(-n2nc3c(cnc4ccccc43)c2OCc2ccccc2Cl)cc1
InChIKey: SOCJQMROXJKCQV-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flumazenil from GABAA receptor subunit alpha-2 expressed in CHO cells
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 420.3, ALogP 6.46, HBA 4, HBD 0, PSA 39.94, QED 0.34
Compound (SMILES): Fc1ccccc1-n1nc2c(cnc3ccccc32)c1OCc1ccccc1Cl
InChIKey: AAFXZNIGLSLXPH-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flumazenil from GABAA receptor subunit alpha-2 expressed in CHO cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 403.84, ALogP 5.95, HBA 4, HBD 0, PSA 39.94, QED 0.37
Compound (SMILES): Clc1ccccc1COc1c2cnc3ccccc3c2nn1-c1ccc2c(c1)OCO2
InChIKey: RMPSDPZBGHYHQZ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flumazenil from GABAA receptor subunit alpha-2 expressed in CHO cells
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 429.86, ALogP 5.53, HBA 6, HBD 0, PSA 58.4, QED 0.38
Compound (SMILES): Clc1ccc(-n2nc3c4c(ncc3c2OCc2ccccc2Cl)CCCC4)cc1
InChIKey: RAHUQMWUVSMABB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flumazenil from GABAA receptor subunit alpha-2 expressed in CHO cells
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 424.33, ALogP 6.19, HBA 4, HBD 0, PSA 39.94, QED 0.39
Compound (SMILES): Clc1ccc(-n2nc3c4c(ncc3c2OCc2ccccc2Cl)CCCCC4)cc1
InChIKey: ARBXYFIBGCCVTN-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flumazenil from GABAA receptor subunit alpha-2 expressed in CHO cells
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 438.36, ALogP 6.58, HBA 4, HBD 0, PSA 39.94, QED 0.34
Compound (SMILES): CC1(C)CCc2ncc3c(OCc4ccccc4Cl)n(-c4ccc(Cl)cc4)nc3c2C1
InChIKey: XSXHDMUABOGLFX-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flumazenil from GABAA receptor subunit alpha-2 expressed in CHO cells
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 452.39, ALogP 6.82, HBA 4, HBD 0, PSA 39.94, QED 0.34
Compound (SMILES): Clc1ccc(COc2c3cnc4c(c3nn2-c2ccc(Cl)cc2)CCCC4)cc1
InChIKey: MXTPRZSAMHVJFI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flumazenil from GABAA receptor subunit alpha-2 expressed in CHO cells
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 424.33, ALogP 6.19, HBA 4, HBD 0, PSA 39.94, QED 0.39
Compound (SMILES): Fc1ccccc1COc1c2cnc3c(c2nn1-c1ccc(Cl)cc1)CCCC3
InChIKey: KYXHUHDBKQSTAN-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flumazenil from GABAA receptor subunit alpha-2 expressed in CHO cells
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 407.88, ALogP 5.67, HBA 4, HBD 0, PSA 39.94, QED 0.44
Compound (SMILES): Fc1ccc(COc2c3cnc4c(c3nn2-c2ccc(Cl)cc2)CCCC4)cc1
InChIKey: YNGRKYAIISTAOT-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flumazenil from GABAA receptor subunit alpha-2 expressed in CHO cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 407.88, ALogP 5.67, HBA 4, HBD 0, PSA 39.94, QED 0.44
Compound (SMILES): Clc1ccc(-n2nc3c4c(ncc3c2Oc2ccccc2Cl)CCCC4)cc1
InChIKey: MVZSJFATYMUQIC-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flumazenil from GABAA receptor subunit alpha-2 expressed in CHO cells
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 410.3, ALogP 6.4, HBA 4, HBD 0, PSA 39.94, QED 0.39
Compound (SMILES): Clc1ccc(-n2nc3c(cnc4ccc(-n5ccnc5)cc43)c2OCC2CC2)cc1
InChIKey: DOAWPHZLUZJQQM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flumazenil from GABAA receptor subunit alpha-2 expressed in CHO cells
Measurement: IC50 = 2114 nM (pChEMBL 5.670000076293945)
Descriptors: MW 415.88, ALogP 5.2, HBA 6, HBD 0, PSA 57.76, QED 0.4
Compound (SMILES): Clc1ccc(-n2nc3c4c(ncc3c2OCC2CC2)CCCC4)cc1
InChIKey: VINUCJJPLQYRFQ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flumazenil from GABAA receptor subunit alpha-2 expressed in CHO cells
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 353.85, ALogP 4.74, HBA 4, HBD 0, PSA 39.94, QED 0.68
Compound (SMILES): CCNC(=O)Nc1ccc(Oc2ncnc(N)c2/C=N/OC)cc1Cl
InChIKey: BJHCYTJNPVGSBZ-QPSGOUHRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 364.79, ALogP 2.63, HBA 7, HBD 3, PSA 123.75, QED 0.53
Compound (SMILES): NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn(C3CCCN(Cc4ccccc4)C3)cc1-2
InChIKey: PBMBSPKPCNQGKQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta by substrate phosphorylation assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 450.57, ALogP 3.14, HBA 6, HBD 3, PSA 119.27, QED 0.55
Compound (SMILES): NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn(C3CCCN(Cc4ccc(Cl)cc4)C3)cc1-2
InChIKey: BEMNGTIPVOLXEM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta by substrate phosphorylation assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 485.01, ALogP 3.79, HBA 6, HBD 3, PSA 119.27, QED 0.51
Compound (SMILES): NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn(C3CCCN(Cc4ccc(Cl)cc4F)C3)cc1-2
InChIKey: LALWIFVAIZGAGQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta by substrate phosphorylation assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 503, ALogP 3.93, HBA 6, HBD 3, PSA 119.27, QED 0.49
Compound (SMILES): NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn(C3CCCN(Cc4ccc(F)cc4F)C3)cc1-2
InChIKey: SRLKVLGGMNFMBJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta by substrate phosphorylation assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 486.55, ALogP 3.42, HBA 6, HBD 3, PSA 119.27, QED 0.51
Compound (SMILES): NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn(C3CCCN(Cc4ccc(N)cc4F)C3)cc1-2
InChIKey: CZHNJXJHEJSIBX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta by substrate phosphorylation assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 483.57, ALogP 2.86, HBA 7, HBD 4, PSA 145.29, QED 0.41
Compound (SMILES): COc1ccc(CN2CCCC(n3cc4c(n3)CCc3c-4sc(NC(N)=O)c3C(N)=O)C2)c(F)c1
InChIKey: VVKXYKWOSXQDEZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta by substrate phosphorylation assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 498.58, ALogP 3.28, HBA 7, HBD 3, PSA 128.5, QED 0.48
Compound (SMILES): COC(=O)c1c(C)csc1NC(=O)Cc1ccc(OC)cc1
InChIKey: ZFGJERKBORCEBU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 319.38, ALogP 3.03, HBA 5, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): CCc1csc(NC(=O)Cc2ccc(OC)cc2)c1C(=O)OC
InChIKey: NUPODSCCIUNZSP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 333.41, ALogP 3.29, HBA 5, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): CCOC(=O)c1c(C2CC2)csc1NC(=O)Cc1ccc(OC)cc1
InChIKey: JMFUODYQAAMVIK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 6290 nM (pChEMBL 5.199999809265137)
Descriptors: MW 359.45, ALogP 3.99, HBA 5, HBD 1, PSA 64.63, QED 0.76
Compound (SMILES): CCOC(=O)c1c(C(F)(F)F)csc1NC(=O)Cc1ccc(OC)cc1
InChIKey: RBMVEUBRPUKTBV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.38, ALogP 4.13, HBA 5, HBD 1, PSA 64.63, QED 0.76
Compound (SMILES): CCOC(=O)c1c(C#N)csc1NC(=O)Cc1ccc(OC)cc1
InChIKey: JTVHPFGRRUKYMR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 344.39, ALogP 2.99, HBA 6, HBD 1, PSA 88.42, QED 0.81
Compound (SMILES): C#Cc1csc(NC(=O)Cc2ccc(OC)cc2)c1C(=O)OCC
InChIKey: DUBZBFMLYCNCJW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.4, ALogP 3.1, HBA 5, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): COC(=O)c1c(C)csc1NC(=O)Cc1ccc(-c2ccncc2)cc1
InChIKey: MZFRCQRBHBNGFV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 1838 nM (pChEMBL 5.739999771118164)
Descriptors: MW 366.44, ALogP 4.09, HBA 5, HBD 1, PSA 68.29, QED 0.69
Compound (SMILES): COC(=O)c1c(C)csc1NC(=O)Cc1ccc(OCCCn2ccnc2)cc1
InChIKey: DIUBLEYZTHWMDJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 4524 nM (pChEMBL 5.340000152587891)
Descriptors: MW 413.5, ALogP 3.69, HBA 7, HBD 1, PSA 82.45, QED 0.43
Compound (SMILES): COC(=O)c1c(C)csc1NC(=O)Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: IOBZIJYYPWNRQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 430.57, ALogP 4.28, HBA 6, HBD 1, PSA 67.87, QED 0.48
Compound (SMILES): COC(=O)c1c(C)csc1NC(=O)Cc1ccc(OCCCN2CCCC2)cc1
InChIKey: ZWGQEKKQEUZQBU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 2571 nM (pChEMBL 5.590000152587891)
Descriptors: MW 416.54, ALogP 3.89, HBA 6, HBD 1, PSA 67.87, QED 0.5
Compound (SMILES): COC(=O)c1c(C)csc1NC(=O)Cc1cccc2cc[nH]c12
InChIKey: SJNCXKGDCBKLHV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 328.39, ALogP 3.51, HBA 4, HBD 2, PSA 71.19, QED 0.72
Compound (SMILES): COC(=O)c1c(C)csc1NC(=O)Cc1cccc2nccnc12
InChIKey: PNTONLVXRZCBPB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 341.39, ALogP 2.97, HBA 6, HBD 1, PSA 81.18, QED 0.74
Compound (SMILES): COC(=O)c1c(C)csc1NC(=O)Cc1cccc2ncccc12
InChIKey: YKQSOUXCRZONQQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 340.4, ALogP 3.57, HBA 5, HBD 1, PSA 68.29, QED 0.74
Compound (SMILES): COC(=O)c1c(C)csc1NC(=O)Cc1cccc2cnccc12
InChIKey: YAOWLMDOOICXCZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 340.4, ALogP 3.57, HBA 5, HBD 1, PSA 68.29, QED 0.74
Compound (SMILES): COC(=O)c1c(C)csc1NC(=O)CN1C(=O)CCc2ccccc21
InChIKey: VYQHPOVDIRILEA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 358.42, ALogP 2.76, HBA 5, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): COc1ccc(CC(=O)Nc2scc(C)c2-c2nc(C)n[nH]2)cc1
InChIKey: LXZLCVFQXWMBJR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 342.42, ALogP 3.34, HBA 5, HBD 2, PSA 79.9, QED 0.75
Compound (SMILES): Cc1n[nH]c(-c2c(C)csc2NC(=O)Cc2ccc(-c3ccncc3)cc2)n1
InChIKey: LRMJMUNRVWCGNU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 389.48, ALogP 4.39, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): Cc1n[nH]c(-c2c(C)csc2NC(=O)Cc2ccc(OCCCN3CCCCC3)cc2)n1
InChIKey: JXLXJDMNSAFVFP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 453.61, ALogP 4.59, HBA 6, HBD 2, PSA 83.14, QED 0.46
Compound (SMILES): Cc1n[nH]c(-c2c(C)csc2NC(=O)Cc2cccc3nccnc23)n1
InChIKey: UBQAXNUSTYBVJI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 364.43, ALogP 3.27, HBA 6, HBD 2, PSA 96.45, QED 0.58
Compound (SMILES): Cc1n[nH]c(-c2c(C)csc2NC(=O)Cc2cccc3ncccc23)n1
InChIKey: YPUXXNJBUOZMOQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 363.45, ALogP 3.88, HBA 5, HBD 2, PSA 83.56, QED 0.58
Compound (SMILES): Cc1csc(NC(=O)Cc2cccc3ncccc23)c1-c1ncn[nH]1
InChIKey: HQBDXBBDGWHRLC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 349.42, ALogP 3.57, HBA 5, HBD 2, PSA 83.56, QED 0.59
Compound (SMILES): Cc1n[nH]c(-c2c(C)csc2NC(=O)CN2C(=O)CCc3ccccc32)n1
InChIKey: UNUTTXCETMYXRD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 381.46, ALogP 3.07, HBA 5, HBD 2, PSA 90.98, QED 0.73
Compound (SMILES): O=C(CN1C(=O)CCc2ccccc21)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: JCKBTQZTGPJTII-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.3, ALogP 3.21, HBA 5, HBD 2, PSA 90.98, QED 0.66
Compound (SMILES): O=C(CN1C(=O)CCc2ccccc21)Nc1scc(Cl)c1-c1ncn[nH]1
InChIKey: ZOUZXNPDTXVSEH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 387.85, ALogP 3.1, HBA 5, HBD 2, PSA 90.98, QED 0.72
Compound (SMILES): N#Cc1csc(NC(=O)CN2C(=O)CCc3ccccc32)c1-c1ncn[nH]1
InChIKey: WNRCGOJLZOLSJN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 378.42, ALogP 2.32, HBA 6, HBD 2, PSA 114.77, QED 0.72
Compound (SMILES): O=C(Cc1cccc2cnccc12)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: GLVDZCDUMFNCFY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 414.29, ALogP 4.03, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): O=C(Cc1cccc2cnccc12)Nc1scc(Cl)c1-c1ncn[nH]1
InChIKey: MYLVKAPPYVXQKQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 369.84, ALogP 3.92, HBA 5, HBD 2, PSA 83.56, QED 0.57
Compound (SMILES): N#Cc1csc(NC(=O)Cc2cccc3cnccc23)c1-c1ncn[nH]1
InChIKey: VINQLWACVZJJIO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 360.4, ALogP 3.13, HBA 6, HBD 2, PSA 107.35, QED 0.58
Compound (SMILES): O=C(Cc1cccc2ncccc12)Nc1scc(Br)c1-c1ncn[nH]1
InChIKey: IHBXLESUKAAQDQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 414.29, ALogP 4.03, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): O=C(Cc1cccc2ncccc12)Nc1scc(Cl)c1-c1ncn[nH]1
InChIKey: BUCXDWXDBZUFMV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 369.84, ALogP 3.92, HBA 5, HBD 2, PSA 83.56, QED 0.57
Compound (SMILES): N#Cc1csc(NC(=O)Cc2cccc3ncccc23)c1-c1ncn[nH]1
InChIKey: XCGZBGKVXSQTFT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 360.4, ALogP 3.13, HBA 6, HBD 2, PSA 107.35, QED 0.58
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(Br)cc(C(=O)O)c2O)c(OC)c1OC
InChIKey: YAIIJNQJELUHIO-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 437.24, ALogP 3.77, HBA 6, HBD 2, PSA 102.29, QED 0.5
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2cc(Cl)ccc2Cl)c1O
InChIKey: VYOITJDJVZHUHN-DAFODLJHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 416.05, ALogP 5.06, HBA 3, HBD 2, PSA 74.6, QED 0.54
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2c(Cl)cccc2Cl)c1O
InChIKey: MMUXRUNCERQRLA-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 416.05, ALogP 5.06, HBA 3, HBD 2, PSA 74.6, QED 0.54
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)c1O
InChIKey: UUIQKIYOWZYCAQ-DUXPYHPUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 416.05, ALogP 5.06, HBA 3, HBD 2, PSA 74.6, QED 0.54
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2cc(Cl)cc(Cl)c2Cl)c1O
InChIKey: PVUKBHQGUQHJRE-OWOJBTEDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.5, ALogP 5.71, HBA 3, HBD 2, PSA 74.6, QED 0.36
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2c(Cl)ccc(Cl)c2Cl)c1O
InChIKey: OQMPYUOYAANCFA-DAFODLJHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 < 3700 nM (pChEMBL 5.432000160217285)
Descriptors: MW 450.5, ALogP 5.71, HBA 3, HBD 2, PSA 74.6, QED 0.36
Compound (SMILES): O=C(O)c1cc(Cl)cc(C(=O)/C=C/c2ccc(Cl)cc2)c1O
InChIKey: LJJSWOXJGYNAPV-ZZXKWVIFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 337.16, ALogP 4.29, HBA 3, HBD 2, PSA 74.6, QED 0.64
Compound (SMILES): O=C(O)c1cc(Cl)cc(C(=O)/C=C/c2ccc(Cl)cc2Cl)c1O
InChIKey: HSLVYKLWJOZYGK-DUXPYHPUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 371.6, ALogP 4.95, HBA 3, HBD 2, PSA 74.6, QED 0.59
Compound (SMILES): O=C(O)c1cc(Cl)cc(C(=O)/C=C/c2cccc(Cl)c2Cl)c1O
InChIKey: PNQJJGAINRASQB-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 93325.43 nM (pChEMBL 4.03000020980835)
Descriptors: MW 371.6, ALogP 4.95, HBA 3, HBD 2, PSA 74.6, QED 0.59
Compound (SMILES): O=C(O)c1cc(Cl)cc(C(=O)/C=C/c2cc(Cl)ccc2Cl)c1O
InChIKey: DJRGFZXDSLHUDO-DAFODLJHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.6, ALogP 4.95, HBA 3, HBD 2, PSA 74.6, QED 0.59
Compound (SMILES): O=C(O)c1cc(Cl)cc(C(=O)/C=C/c2cc(Cl)cc(Cl)c2Cl)c1O
InChIKey: JHAFQPFJQQFPBQ-OWOJBTEDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 406.05, ALogP 5.6, HBA 3, HBD 2, PSA 74.6, QED 0.39
Compound (SMILES): O=C(O)c1cc(Cl)cc(C(=O)/C=C/c2c(Cl)ccc(Cl)c2Cl)c1O
InChIKey: DWGZVENDEYREEV-DAFODLJHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 406.05, ALogP 5.6, HBA 3, HBD 2, PSA 74.6, QED 0.39
Compound (SMILES): O=C(O)c1cc(Cl)cc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)c1O
InChIKey: QUIHLEQJNRBWAT-DUXPYHPUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 371.6, ALogP 4.95, HBA 3, HBD 2, PSA 74.6, QED 0.59
Compound (SMILES): O=C(O)c1cc(F)cc(C(=O)/C=C/c2ccc(Cl)cc2)c1O
InChIKey: XWOBNFGSYXZFEZ-ZZXKWVIFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 320.7, ALogP 3.78, HBA 3, HBD 2, PSA 74.6, QED 0.66
Compound (SMILES): O=C(O)c1cc(F)cc(C(=O)/C=C/c2ccc(Cl)cc2Cl)c1O
InChIKey: JKFRNLRTGXTXAX-DUXPYHPUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 355.15, ALogP 4.43, HBA 3, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): O=C(O)c1cc(F)cc(C(=O)/C=C/c2cccc(Cl)c2Cl)c1O
InChIKey: BZRPDUHBADQSIQ-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 355.15, ALogP 4.43, HBA 3, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): O=C(O)c1cc(F)cc(C(=O)/C=C/c2cc(Cl)ccc2Cl)c1O
InChIKey: OVLPLOLPNCSCNQ-DAFODLJHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 355.15, ALogP 4.43, HBA 3, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): O=C(O)c1cc(F)cc(C(=O)/C=C/c2cc(Cl)cc(Cl)c2Cl)c1O
InChIKey: QTIFKIAKSVIJRL-OWOJBTEDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 389.59, ALogP 5.09, HBA 3, HBD 2, PSA 74.6, QED 0.43
Compound (SMILES): O=C(O)c1cc(F)cc(C(=O)/C=C/c2c(Cl)ccc(Cl)c2Cl)c1O
InChIKey: FZGREZXJUXEWOQ-DAFODLJHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 389.59, ALogP 5.09, HBA 3, HBD 2, PSA 74.6, QED 0.43
Compound (SMILES): Cc1cc(C)cc(/C=C/C(=O)c2cc(Br)cc(C(=O)O)c2O)c1
InChIKey: NUELFFSBQVQCIE-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 58884.37 nM (pChEMBL 4.230000019073486)
Descriptors: MW 375.22, ALogP 4.37, HBA 3, HBD 2, PSA 74.6, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(Br)cc(C(=O)O)c2O)c(Cl)c1OC
InChIKey: LKZOVZNGMCAABP-HWKANZROSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 75857.76 nM (pChEMBL 4.119999885559082)
Descriptors: MW 441.66, ALogP 4.42, HBA 5, HBD 2, PSA 93.06, QED 0.51
Compound (SMILES): COc1cc(F)c(/C=C/C(=O)c2cc(Br)cc(C(=O)O)c2O)cc1OC
InChIKey: IUSBHAZOFHDERN-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 75857.76 nM (pChEMBL 4.119999885559082)
Descriptors: MW 425.21, ALogP 3.91, HBA 5, HBD 2, PSA 93.06, QED 0.54
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccccc2OCc2ccccc2)c1O
InChIKey: OMMXQRZTFPYYKK-ZHACJKMWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 453.29, ALogP 5.33, HBA 4, HBD 2, PSA 83.83, QED 0.37
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2cccc(Oc3ccc(Cl)cc3)c2)c1O
InChIKey: ZWIQCCMDNULDBE-RUDMXATFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 473.71, ALogP 6.19, HBA 4, HBD 2, PSA 83.83, QED 0.33
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccc(Oc3ccc(Cl)cc3)cc2)c1O
InChIKey: QELPAXAOHMKDLV-XCVCLJGOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 473.71, ALogP 6.19, HBA 4, HBD 2, PSA 83.83, QED 0.33
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccsc2)c1O
InChIKey: ZBWWQZGIMUNOQB-OWOJBTEDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 353.19, ALogP 3.81, HBA 4, HBD 2, PSA 74.6, QED 0.65
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(Br)cc(C(=O)O)c2O)cc1OC1CCCC1
InChIKey: GRVAWCSJVPSYFU-SOFGYWHQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 461.31, ALogP 5.08, HBA 5, HBD 2, PSA 93.06, QED 0.44
Compound (SMILES): CCOc1ccc2ccccc2c1/C=C/C(=O)c1cc(Br)cc(C(=O)O)c1O
InChIKey: QYKKJYQNERZCNG-CMDGGOBGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 441.28, ALogP 5.3, HBA 4, HBD 2, PSA 83.83, QED 0.4