lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(Cc1noc(-c2ccc(Cl)cc2)n1)c1ccccn1
InChIKey: JFPBGQOUSGIFEJ-UHFFFAOYSA-N
Target: Cyclic nucleotide specific phosphodiesterase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q53I59
Assay: Inhibition of Trypanosoma cruzi Y PDEC after 30 mins
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 335.77, ALogP 2.76, HBA 6, HBD 0, PSA 85.95, QED 0.73
Compound (SMILES): O=S(=O)(Cc1noc(-c2ccno2)n1)Cc1ccco1
InChIKey: OGMHGCMXNIAXJX-UHFFFAOYSA-N
Target: Cyclic nucleotide specific phosphodiesterase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q53I59
Assay: Inhibition of Trypanosoma cruzi Y PDEC after 30 mins
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 295.28, ALogP 1.43, HBA 8, HBD 0, PSA 112.23, QED 0.69
Compound (SMILES): O=S(=O)(Cc1noc(CSc2ccc(Cl)cc2)n1)c1ccccn1
InChIKey: HVNWUDKJXGSUJK-UHFFFAOYSA-N
Target: Cyclic nucleotide specific phosphodiesterase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q53I59
Assay: Inhibition of Trypanosoma cruzi Y PDEC after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.87, ALogP 3.38, HBA 7, HBD 0, PSA 85.95, QED 0.6
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIKey: QYEAFWVTYABBBV-UHFFFAOYSA-N
Target: Cyclic nucleotide specific phosphodiesterase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q53I59
Assay: Inhibition of Trypanosoma cruzi Y PDEC after 30 mins
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 374.25, ALogP 4.2, HBA 5, HBD 2, PSA 80.32, QED 0.77
Compound (SMILES): O=C(Cn1nnc(N2CCCC2)n1)N/N=C/c1ccncc1
InChIKey: SQOLBARZKFVMNO-OQLLNIDSSA-N
Target: Cyclic nucleotide specific phosphodiesterase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q53I59
Assay: Inhibition of Trypanosoma cruzi Y PDEC after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.33, ALogP -0.18, HBA 8, HBD 1, PSA 101.19, QED 0.61
Compound (SMILES): CCCCCCCCCC[C@@H]1C(=O)O[C@H]1CCc1ccc(OC)c(OC)c1
InChIKey: ASVWFAVGLYUDFD-PMACEKPBSA-N
Target: Acyl-protein thioesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75608
Assay: Inhibition of APT1
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 376.54, ALogP 5.71, HBA 4, HBD 0, PSA 44.76, QED 0.31
Compound (SMILES): CCCC1NC(C)C2C(=O)N=C(c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)NN12
InChIKey: FBEAMLZURREXKR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 492.65, ALogP 0.99, HBA 8, HBD 2, PSA 106.58, QED 0.55
Compound (SMILES): CC(C)Oc1cc(C(C2=CCC(=O)N=C2)c2ccc(C(C)(C)O)nc2)ccc1OC(F)F
InChIKey: MXGQVDSEUAMHDO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 56234.13 nM (pChEMBL 4.25)
Descriptors: MW 444.48, ALogP 4.76, HBA 5, HBD 1, PSA 81.01, QED 0.64
Compound (SMILES): CC1N=CN=C1CN1CCc2c(c3ccccc3n2C)C1=O
InChIKey: VRRMQFBNYVHDIL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 294.36, ALogP 2.05, HBA 4, HBD 0, PSA 49.96, QED 0.84
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
InChIKey: MOPXRYKHWYVVCX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 396.42, ALogP 1.29, HBA 5, HBD 1, PSA 78.41, QED 0.72
Compound (SMILES): CC(=O)NC(=O)C1CCC(C2N=CC(c3cccc(Br)c3)=N2)CC1
InChIKey: HPXOJFQLTBFAHD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 390.28, ALogP 3.12, HBA 4, HBD 1, PSA 70.89, QED 0.86
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 1 (SINGLE PROTEIN), Mus musculus
UniProt: P42225
Assay: Displacement of 5-carboxyfluorescein-GpYDKPHVL-NH2 from mouse recombinant His-tagged STAT1-SH2 domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 16500 nM (pChEMBL 4.78000020980835)
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: 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 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 812.82, ALogP 6.01, HBA 8, HBD 6, PSA 230.74, QED 0.06
Compound (SMILES): COC(=O)c1ccc(-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)cc1
InChIKey: NPNLDKJKARNWLY-ZAQUEYBZSA-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 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 845.85, ALogP 5.92, HBA 9, HBD 6, PSA 233.25, QED 0.05
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)=O)c2)c1
InChIKey: FBDPGXJYWOPRAM-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 = 38000 nM (pChEMBL 4.420000076293945)
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(-c2cccc(C#N)c2)c1
InChIKey: YRGMOJWHYSHMKB-ZAQUEYBZSA-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 = 18000 nM (pChEMBL 4.75)
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: 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 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 845.85, ALogP 5.92, HBA 9, HBD 6, PSA 233.25, QED 0.05
Compound (SMILES): O=NC1(OC(=O)C(F)(F)F)CCCCC1
InChIKey: ITZWOGOHMPIVFX-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P46406
Assay: Inhibition of rabbit muscle GAPDH assessed as residual enzyme activity after 60 mins by spectrophotometry
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 225.17, ALogP 2.52, HBA 4, HBD 0, PSA 55.73, QED 0.54
Compound (SMILES): CC(=O)OC1(N=O)CCCCC1
InChIKey: GOPUAEYNVWXBPR-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P46406
Assay: Inhibition of rabbit muscle GAPDH assessed as residual enzyme activity after 60 mins by spectrophotometry
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 171.2, ALogP 1.98, HBA 4, HBD 0, PSA 55.73, QED 0.47
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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 490.48, ALogP 4.48, HBA 5, HBD 1, PSA 51.71, QED 0.67
Compound (SMILES): CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4Cl)CC3)[C@@H](C)C2)c(Cl)c1
InChIKey: FYCDEDPNQQTXCA-INIZCTEOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 510.9, ALogP 4.58, HBA 5, HBD 1, PSA 51.71, QED 0.64
Compound (SMILES): CNC(=O)c1cnc(N2CCN(C3CCN(C(F)(F)F)CC3)[C@@H](C)C2)c(Cl)c1
InChIKey: REMZBQYUEFNDED-LBPRGKRZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 419.88, ALogP 2.59, HBA 5, HBD 1, PSA 51.71, QED 0.76
Compound (SMILES): CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4F)CC3)[C@@H](C)C2)c(Cl)c1
InChIKey: CQIIQOJWLJNKMY-INIZCTEOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 494.44, ALogP 4.06, HBA 5, HBD 1, PSA 51.71, QED 0.68
Compound (SMILES): CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(C)cc4)CC3)[C@@H](C)C2)c(Cl)c1
InChIKey: HTTGJATUZKILNI-IBGZPJMESA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 456.03, ALogP 3.58, HBA 5, HBD 1, PSA 51.71, QED 0.75
Compound (SMILES): CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(S(C)(=O)=O)cc4)CC3)[C@@H](C)C2)c(Cl)c1
InChIKey: KFWUMCCGHJJHSY-SFHVURJKSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.1, ALogP 2.67, HBA 7, HBD 1, PSA 85.85, QED 0.63
Compound (SMILES): CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccccn4)CC3)[C@@H](C)C2)c(Cl)c1
InChIKey: ZDFISBSKLYESAY-KRWDZBQOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 7990 nM (pChEMBL 5.099999904632568)
Descriptors: MW 443, ALogP 2.66, HBA 6, HBD 1, PSA 64.6, QED 0.77
Compound (SMILES): CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc[nH]4)CC3)[C@@H](C)C2)c(Cl)c1
InChIKey: UIZKJFMZYHBFIB-INIZCTEOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 8060 nM (pChEMBL 5.090000152587891)
Descriptors: MW 430.98, ALogP 2.6, HBA 5, HBD 2, PSA 67.5, QED 0.76
Compound (SMILES): CNC(=O)c1cnc(N2CCN(C3CCN(Cc4cccs4)CC3)[C@@H](C)C2)c(Cl)c1
InChIKey: CJJZUZJVZHNJER-INIZCTEOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 448.04, ALogP 3.33, HBA 6, HBD 1, PSA 51.71, QED 0.76
Compound (SMILES): CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](C)C2)c(Cl)c1
InChIKey: ONTIDHPPKRWLHM-KRWDZBQOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 476.45, ALogP 3.92, HBA 5, HBD 1, PSA 51.71, QED 0.71
Compound (SMILES): CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccco4)CC3)[C@@H](C)C2)c(Cl)c1
InChIKey: NRFRORKKKVFRAC-INIZCTEOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 431.97, ALogP 2.86, HBA 6, HBD 1, PSA 64.85, QED 0.78
Compound (SMILES): CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(F)cc4Cl)CC3)[C@@H](C)C2)c(Cl)c1
InChIKey: KOZSBJWFYXGPEC-INIZCTEOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 494.44, ALogP 4.06, HBA 5, HBD 1, PSA 51.71, QED 0.68
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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 502.49, ALogP 4.41, HBA 5, HBD 1, PSA 51.71, QED 0.67
Compound (SMILES): CNC(=O)c1cnc(N2CCN(C3CCN(C(=O)c4ccc(Cl)cc4)CC3)[C@@H](C)C2)c(Cl)c1
InChIKey: LOEOKZJATRUCAR-INIZCTEOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 490.44, ALogP 3.56, HBA 5, HBD 1, PSA 68.78, QED 0.71
Compound (SMILES): CNC(=O)c1cnc(N2CCN(C3CCN(CC(=O)c4ccc(F)cc4)CC3)[C@@H](C)C2)c(Cl)c1
InChIKey: IUGWBZWQMMIWLW-KRWDZBQOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.01, ALogP 3.09, HBA 6, HBD 1, PSA 68.78, QED 0.63
Compound (SMILES): CNC(=O)c1cnc(N2CCN(C3CCN(C(=O)c4ccnc5cc(Cl)ccc45)CC3)[C@@H](C)C2)c(Cl)c1
InChIKey: HZCDSXBJXLUGNS-KRWDZBQOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.48, ALogP 4.11, HBA 6, HBD 1, PSA 81.67, QED 0.54
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), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 588.53, ALogP 5.77, HBA 5, HBD 1, PSA 51.71, QED 0.38
Compound (SMILES): C[C@H]1CN(c2ncc(C(=O)NCc3ccc(Cl)c(Cl)c3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: LENKUUPXOOPDDB-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 621.44, ALogP 6.8, HBA 5, HBD 1, PSA 51.71, QED 0.31
Compound (SMILES): C[C@H]1CN(C2CCN(Cc3ccc(Cl)cc3)CC2)CCN1c1ncc(C(=O)NCc2ccc(Cl)c(Cl)c2)cc1Cl
InChIKey: QCTSPULDYKATSX-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 621.44, ALogP 6.8, HBA 5, HBD 1, PSA 51.71, QED 0.31
Compound (SMILES): C[C@@H]1CN(C2CCN(Cc3ccc(Cl)cc3)CC2)CCN1c1ncc(C(=O)NCc2ccc(Cl)c(Cl)c2)cc1Cl
InChIKey: QCTSPULDYKATSX-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 621.44, ALogP 6.8, HBA 5, HBD 1, PSA 51.71, QED 0.31
Compound (SMILES): CC1CN(C2CCN(Cc3ccc(Cl)cc3)CC2)CCN1c1ccc(C(=O)NCc2ccc(F)c(F)c2)cn1
InChIKey: NLIKRVUFEZIMOB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 554.09, ALogP 5.12, HBA 5, HBD 1, PSA 51.71, QED 0.44
Compound (SMILES): CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3C)CC2)c(Cl)c1
InChIKey: GTDDHUPTJCXBTB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 476.45, ALogP 3.78, HBA 5, HBD 1, PSA 51.71, QED 0.71
Compound (SMILES): CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)C(C)C3)CC2)c(Cl)c1
InChIKey: JFLKYMMSUKNRQT-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 476.45, ALogP 3.92, HBA 5, HBD 1, PSA 51.71, QED 0.71
Compound (SMILES): CC1(N2CCN(c3ncc(C(=O)NCc4ccc(Cl)c(Cl)c4)cc3Cl)CC2)CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: QXHNFTXJKOORIT-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 621.44, ALogP 6.8, HBA 5, HBD 1, PSA 51.71, QED 0.31
Compound (SMILES): O=C(NCc1ccc(F)c(F)c1)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)C(=O)C2)c(Cl)c1
InChIKey: MOBHWRKIMRTYIU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 588.49, ALogP 4.91, HBA 5, HBD 1, PSA 68.78, QED 0.43
Compound (SMILES): CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)C(=O)C3)[C@@H](C)C2)c(Cl)c1
InChIKey: ASJOUHJGEOKEFO-DJZRFWRSSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 490.44, ALogP 3.45, HBA 5, HBD 1, PSA 68.78, QED 0.7
Compound (SMILES): CNC(=O)c1cnc(N2CCC(N3CCN(Cc4ccc(Cl)cc4)C[C@@H]3C)CC2)c(Cl)c1
InChIKey: IQVJJNWVTJZCFF-KRWDZBQOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 476.45, ALogP 3.92, HBA 5, HBD 1, PSA 51.71, QED 0.71
Compound (SMILES): CNC(=O)c1cnc(N2CCC(N3CCN(Cc4ccc(Cl)cc4)C[C@H]3C)CC2)c(Cl)c1
InChIKey: IQVJJNWVTJZCFF-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 476.45, ALogP 3.92, HBA 5, HBD 1, PSA 51.71, QED 0.71
Compound (SMILES): CNC(=O)c1cnc(N2CCC(N3CCN(Cc4ccc(Cl)cc4)CC3)C(C)C2)c(Cl)c1
InChIKey: FDEHWDMXJMRSQO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 476.45, ALogP 3.78, HBA 5, HBD 1, PSA 51.71, QED 0.71
Compound (SMILES): CC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](C)C2)c(Cl)c1
InChIKey: TXTATRPTHNQBJC-KRWDZBQOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 461.44, ALogP 4.77, HBA 5, HBD 0, PSA 39.68, QED 0.6
Compound (SMILES): C[C@H]1CN(c2ncc(C(=N)N)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: CYLDPHMITYTBEQ-INIZCTEOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 461.44, ALogP 3.85, HBA 5, HBD 2, PSA 72.48, QED 0.52
Compound (SMILES): CCNC(=N)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](C)C2)c(Cl)c1
InChIKey: WBNFGMNGUIDTRV-SFHVURJKSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 489.5, ALogP 4.5, HBA 5, HBD 2, PSA 58.49, QED 0.46
Compound (SMILES): CC(=O)Nc1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](C)C2)c(Cl)c1
InChIKey: FJPRMZQKEZIPFN-KRWDZBQOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 476.45, ALogP 4.52, HBA 5, HBD 1, PSA 51.71, QED 0.69
Compound (SMILES): C[C@H]1CN(c2ncc(NC(=O)C3CC3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: KJKLZLSLVMCEOZ-SFHVURJKSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 502.49, ALogP 4.91, HBA 5, HBD 1, PSA 51.71, QED 0.61
Compound (SMILES): C[C@H]1CN(c2ncc(C(N)=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: VUFZRRBDIQMYNW-INIZCTEOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 462.43, ALogP 3.66, HBA 5, HBD 1, PSA 65.7, QED 0.73
Compound (SMILES): CCNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](C)C2)c(Cl)c1
InChIKey: AHGWRVSBIUYYIH-SFHVURJKSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 490.48, ALogP 4.31, HBA 5, HBD 1, PSA 51.71, QED 0.65
Compound (SMILES): CC(C)NC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](C)C2)c(Cl)c1
InChIKey: CYQGUVORQGVFTP-IBGZPJMESA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 504.51, ALogP 4.7, HBA 5, HBD 1, PSA 51.71, QED 0.62
Compound (SMILES): C[C@H]1CN(c2ncc(C(=O)NCC3CCCCC3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: MTDWSEHSHFRGKO-QFIPXVFZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 558.6, ALogP 5.87, HBA 5, HBD 1, PSA 51.71, QED 0.46
Compound (SMILES): C[C@H]1CN(c2ncc(C(=O)Nc3ccc(F)c(F)c3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: WCMRUXPJUJQVRU-IBGZPJMESA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 574.5, ALogP 6.09, HBA 5, HBD 1, PSA 51.71, QED 0.39
Compound (SMILES): C[C@H]1CN(c2ncc(C(=O)N3CCCCC3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: ZCWZXRIDERBDQN-NRFANRHFSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 530.54, ALogP 5.19, HBA 5, HBD 0, PSA 42.92, QED 0.53
Compound (SMILES): C[C@H]1CN(c2ncc(C(=O)N3CCC3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: UZQBZHABMBQUAM-IBGZPJMESA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 502.49, ALogP 4.41, HBA 5, HBD 0, PSA 42.92, QED 0.61
Compound (SMILES): CC[C@H]1CN(c2ncc(C(=O)NC)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: VTYZGDIQHRIHEO-NRFANRHFSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 490.48, ALogP 4.31, HBA 5, HBD 1, PSA 51.71, QED 0.65
Compound (SMILES): CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](CC(C)C)C2)c(Cl)c1
InChIKey: OLWIGCQZRLZDLB-DEOSSOPVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 518.53, ALogP 4.95, HBA 5, HBD 1, PSA 51.71, QED 0.56
Compound (SMILES): CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](c3ccccc3)C2)c(Cl)c1
InChIKey: BQGPSOUAQNSHSM-HHHXNRCGSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 538.52, ALogP 5.28, HBA 5, HBD 1, PSA 51.71, QED 0.46
Compound (SMILES): CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)C(C(=O)OC)C2)c(Cl)c1
InChIKey: ZVQHEZKGRFHDCT-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 520.46, ALogP 3.08, HBA 7, HBD 1, PSA 78.01, QED 0.59
Compound (SMILES): CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)C(CO)C2)c(Cl)c1
InChIKey: PONAOOISGRZJDD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 492.45, ALogP 2.9, HBA 6, HBD 2, PSA 71.94, QED 0.65
Compound (SMILES): CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)C(COC)C2)c(Cl)c1
InChIKey: QQLBKYNSZMSSMU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 506.48, ALogP 3.55, HBA 6, HBD 1, PSA 60.94, QED 0.62
Compound (SMILES): CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)C(C(=O)O)C2)c(Cl)c1
InChIKey: CIRUTWSJCAALLH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 506.43, ALogP 2.99, HBA 6, HBD 2, PSA 89.01, QED 0.62
Compound (SMILES): CNOC(=O)C1CN(c2ncc(C(=O)NC)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: WRRYTLCILFNRJB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 535.48, ALogP 2.58, HBA 8, HBD 2, PSA 90.04, QED 0.52
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), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 522.5, ALogP 4.84, HBA 5, HBD 1, PSA 51.71, QED 0.56
Compound (SMILES): CCNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](C(C)C)C2)c(Cl)c1
InChIKey: QQJVZFZRQQUWOC-RUZDIDTESA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 518.53, ALogP 4.95, HBA 5, HBD 1, PSA 51.71, QED 0.56
Compound (SMILES): CCNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4F)CC3)C(C3CC3)C2)c(Cl)c1
InChIKey: BNSISGSQGFUVIN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 534.51, ALogP 4.84, HBA 5, HBD 1, PSA 51.71, QED 0.55
Compound (SMILES): Clc1ccc(-n2nc3c(cnc4ccccc43)c2OCC2CC2)cc1
InChIKey: NFINWJGHOWQVKC-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flumazenil from GABAA receptor subunit alpha-1 expressed in CHO cells
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flumazenil from GABAA receptor subunit alpha-1 expressed in CHO cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flumazenil from GABAA receptor subunit alpha-1 expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flumazenil from GABAA receptor subunit alpha-1 expressed in CHO cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flumazenil from GABAA receptor subunit alpha-1 expressed in CHO cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flumazenil from GABAA receptor subunit alpha-1 expressed in CHO cells
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 438.36, ALogP 6.58, HBA 4, HBD 0, PSA 39.94, QED 0.34
Compound (SMILES): Clc1ccc(-n2nc3c4c(ncc3c2OCc2ccccc2Cl)CCOC4)cc1
InChIKey: QWIODYKZVMUKJC-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 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 426.3, ALogP 5.38, HBA 5, HBD 0, PSA 49.17, QED 0.44
Compound (SMILES): CC1(C)CCc2ncc3c(OCc4ccccc4Cl)n(-c4ccc(Cl)cc4)nc3c2C1
InChIKey: XSXHDMUABOGLFX-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flumazenil from GABAA receptor subunit alpha-1 expressed in CHO cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flumazenil from GABAA receptor subunit alpha-1 expressed in CHO cells
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flumazenil from GABAA receptor subunit alpha-1 expressed in CHO cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flumazenil from GABAA receptor subunit alpha-1 expressed in CHO cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flumazenil from GABAA receptor subunit alpha-1 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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flumazenil from GABAA receptor subunit alpha-1 expressed in CHO cells
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flumazenil from GABAA receptor subunit alpha-1 expressed in CHO cells
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 353.85, ALogP 4.74, HBA 4, HBD 0, PSA 39.94, QED 0.68
Compound (SMILES): CNC(=O)Nc1ccc(Oc2ncnc(N)c2/C=N/OC)cc1Cl
InChIKey: VDDWBBBOIFUSEU-CGOBSMCZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 350.77, ALogP 2.24, HBA 7, HBD 3, PSA 123.75, QED 0.56
Compound (SMILES): CCNC(=O)Nc1ccc(Oc2ncnc(N)c2/C=N/OC)cc1Cl
InChIKey: BJHCYTJNPVGSBZ-QPSGOUHRSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 364.79, ALogP 2.63, HBA 7, HBD 3, PSA 123.75, QED 0.53
Compound (SMILES): CCCNC(=O)Nc1ccc(Oc2ncnc(N)c2/C=N/OC)cc1Cl
InChIKey: XYICMYJYZTVUGH-GZIVZEMBSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 378.82, ALogP 3.02, HBA 7, HBD 3, PSA 123.75, QED 0.5
Compound (SMILES): CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)NC(C)C)c(Cl)c1
InChIKey: QATVNLFXQDKUAP-QPSGOUHRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 378.82, ALogP 3.01, HBA 7, HBD 3, PSA 123.75, QED 0.52
Compound (SMILES): CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)NC2CC2)c(Cl)c1
InChIKey: GRHCMKVWGKPHJC-QPSGOUHRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 376.8, ALogP 2.77, HBA 7, HBD 3, PSA 123.75, QED 0.53
Compound (SMILES): CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)NCCO)c(Cl)c1
InChIKey: MVPQYNXWTOEUDK-QPSGOUHRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 380.79, ALogP 1.6, HBA 8, HBD 4, PSA 143.98, QED 0.42
Compound (SMILES): CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)NCCCO)c(Cl)c1
InChIKey: ILTCSNWSTOLFTF-GZIVZEMBSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 394.82, ALogP 1.99, HBA 8, HBD 4, PSA 143.98, QED 0.3
Compound (SMILES): CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)NCCN(C)C)c(Cl)c1
InChIKey: CRQGGVUAIICUMG-NUGSKGIGSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 407.86, ALogP 2.17, HBA 8, HBD 3, PSA 126.99, QED 0.45
Compound (SMILES): CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)NCCCCN2CCCC2)c(Cl)c1
InChIKey: DWISVMVDYBRDOI-UVHMKAGCSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 461.95, ALogP 3.48, HBA 8, HBD 3, PSA 126.99, QED 0.28
Compound (SMILES): CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2ccccn2)c(Cl)c1
InChIKey: WQRWIJBEEKBUDH-PGGKNCGUSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 413.83, ALogP 3.52, HBA 8, HBD 3, PSA 136.64, QED 0.41
Compound (SMILES): CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2cccnc2)c(Cl)c1
InChIKey: HFRBXLPRPVJPRV-PGGKNCGUSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 413.83, ALogP 3.52, HBA 8, HBD 3, PSA 136.64, QED 0.41
Compound (SMILES): CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2ccncc2)c(Cl)c1
InChIKey: FUCCZEKBLJWUIX-PGGKNCGUSA-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 413.83, ALogP 3.52, HBA 8, HBD 3, PSA 136.64, QED 0.41
Compound (SMILES): CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2nccs2)c(Cl)c1
InChIKey: GTSMPQRIFXIMNH-QPJQQBGISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 419.85, ALogP 3.59, HBA 9, HBD 3, PSA 136.64, QED 0.41
Compound (SMILES): CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2nc(C)c(C)s2)c(Cl)c1
InChIKey: BWQSHCDPSQDWGQ-HCGXMYGOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 447.91, ALogP 4.2, HBA 9, HBD 3, PSA 136.64, QED 0.38
Compound (SMILES): CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2cc(C)on2)c(Cl)c1
InChIKey: JAYHAMUXZLQMEL-QPJQQBGISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 417.81, ALogP 3.43, HBA 9, HBD 3, PSA 149.78, QED 0.41
Compound (SMILES): CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2ccccc2)c(Cl)c1
InChIKey: SPWBCJIEVPORAQ-YSURURNPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 412.84, ALogP 4.13, HBA 7, HBD 3, PSA 123.75, QED 0.41
Compound (SMILES): CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2ccccc2Cl)c(Cl)c1
InChIKey: YXWHDDNTJWPCQM-YCPBAFNGSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 447.28, ALogP 4.78, HBA 7, HBD 3, PSA 123.75, QED 0.37
Compound (SMILES): CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2ccccc2C)c(Cl)c1
InChIKey: OQPPHJGTBMKOQK-KIBLKLHPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 426.86, ALogP 4.44, HBA 7, HBD 3, PSA 123.75, QED 0.4
Compound (SMILES): CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2ccccc2OC)c(Cl)c1
InChIKey: HYWCNZPMWKYWHG-KIBLKLHPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 442.86, ALogP 4.14, HBA 8, HBD 3, PSA 132.98, QED 0.37
Compound (SMILES): CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2ccccc2F)c(Cl)c1
InChIKey: YNIUQUXFWAWIHP-YCPBAFNGSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 430.83, ALogP 4.27, HBA 7, HBD 3, PSA 123.75, QED 0.4
Compound (SMILES): CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2cccc(F)c2)c(Cl)c1
InChIKey: CUIDTVVPKYFYEO-YCPBAFNGSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 430.83, ALogP 4.27, HBA 7, HBD 3, PSA 123.75, QED 0.4
Compound (SMILES): CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2ccc(F)cc2)c(Cl)c1
InChIKey: GDLRVVXLZRJAHT-YCPBAFNGSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 430.83, ALogP 4.27, HBA 7, HBD 3, PSA 123.75, QED 0.4
Compound (SMILES): CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2ccc(F)cc2F)c(Cl)c1
InChIKey: MJSONEGTUDGRDH-MWRNPHMMSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 448.82, ALogP 4.41, HBA 7, HBD 3, PSA 123.75, QED 0.38
Compound (SMILES): CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)NCc2ccc(F)cc2F)c(Cl)c1
InChIKey: RNCPKNKPKGTQPT-HIUVJMHLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 462.84, ALogP 4.08, HBA 7, HBD 3, PSA 123.75, QED 0.36
Compound (SMILES): CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)NC2CCCCC2)c(Cl)c1
InChIKey: PRZHKENLVLLMJL-YSURURNPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 418.89, ALogP 3.94, HBA 7, HBD 3, PSA 123.75, QED 0.48
Compound (SMILES): CO/N=C/c1c(N)ncnc1Oc1ccc(NC(C)=O)cc1Cl
InChIKey: WBSFTWXRWKSZMN-KPSZGOFPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 335.75, ALogP 2.44, HBA 7, HBD 2, PSA 111.72, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(Oc2ncnc(N)c2/C=N/OC)cc1
InChIKey: OPYHWYLBIOZJES-FBCYGCLPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.31, ALogP 1.19, HBA 7, HBD 2, PSA 111.72, QED 0.63
Compound (SMILES): CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)OC)cc1Cl
InChIKey: XLTPKZGGWWPOCO-KPSZGOFPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 351.75, ALogP 2.66, HBA 8, HBD 2, PSA 120.95, QED 0.63
Compound (SMILES): CCNC(=O)Oc1ccc(Oc2ncnc(N)c2/C=N/OC)cc1
InChIKey: XQXMOCHFMISZIE-DNTJNYDQSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.33, ALogP 1.94, HBA 8, HBD 2, PSA 120.95, QED 0.61
Compound (SMILES): CNC(=O)Cc1ccc(Oc2ncnc(N)c2/C=N/OC)cc1
InChIKey: RLQVHFOMIXBRDW-DNTJNYDQSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 315.33, ALogP 1.12, HBA 7, HBD 2, PSA 111.72, QED 0.61
Compound (SMILES): CNC(=O)Nc1ccc(Oc2ncnc(N)c2/C=N/OC)c(F)c1
InChIKey: RCFVOPAUMWEESB-CGOBSMCZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 334.31, ALogP 1.72, HBA 7, HBD 3, PSA 123.75, QED 0.56
Compound (SMILES): CCNC(=O)Nc1ccc(Oc2ncnc(N)c2/C=N/OC)c(C)c1
InChIKey: JBVKSPDGOVJWPS-ODCIPOBUSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 344.38, ALogP 2.28, HBA 7, HBD 3, PSA 123.75, QED 0.55
Compound (SMILES): CNC(=O)Nc1ccc(Oc2ncnc(N)c2/C=N/OC)c(Br)c1
InChIKey: MIJKNKMBMNHFSM-CGOBSMCZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.22, ALogP 2.35, HBA 7, HBD 3, PSA 123.75, QED 0.53
Compound (SMILES): CCNC(=O)Nc1ccc(Oc2ncnc(N)c2/C=N/OC)cc1
InChIKey: FZLORSQOZYRYHS-DNTJNYDQSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 330.35, ALogP 1.97, HBA 7, HBD 3, PSA 123.75, QED 0.55
Compound (SMILES): CCCn1cc2c(n1)CCc1c-2sc(NC(N)=O)c1C(N)=O
InChIKey: HKTYRHRJIDDQDU-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 319.39, ALogP 1.71, HBA 5, HBD 3, PSA 116.03, QED 0.8
Compound (SMILES): CC(C)n1cc2c(n1)CCc1c-2sc(NC(N)=O)c1C(N)=O
InChIKey: VMEKZWPKKDUORL-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 319.39, ALogP 1.88, HBA 5, HBD 3, PSA 116.03, QED 0.8
Compound (SMILES): NC(=O)Nc1sc2c(c1C(N)=O)CCc1c-2cnn1Cc1ccc(F)cc1
InChIKey: GGYBQVWAOCXCDJ-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.42, ALogP 2.49, HBA 5, HBD 3, PSA 116.03, QED 0.64
Compound (SMILES): NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn(Cc3ccc(F)cc3)cc1-2
InChIKey: UFLJYZRBLZAVIL-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 385.42, ALogP 2.49, HBA 5, HBD 3, PSA 116.03, QED 0.64
Compound (SMILES): CCCn1ncc2c1CCc1c-2sc(NC(N)=O)c1C(N)=O
InChIKey: HDTRRKOWUKWYQX-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 319.39, ALogP 1.71, HBA 5, HBD 3, PSA 116.03, QED 0.8
Compound (SMILES): CCCCn1cc2c(n1)CCc1c-2sc(NC(N)=O)c1C(N)=O
InChIKey: GWBLORXSIGSHMM-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 333.42, ALogP 2.1, HBA 5, HBD 3, PSA 116.03, QED 0.78