lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cccc(-c2ccc3[nH]cc(CC(N)=O)c3c2)c1
InChIKey: ZPQKRTOUQMYVOY-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 294.35, ALogP 3.26, HBA 2, HBD 2, PSA 68.11, QED 0.76
Compound (SMILES): CC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)c1ccccc1
InChIKey: CNJNVNZFKGRALN-XZOQPEGZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 507.55, ALogP 4.17, HBA 5, HBD 2, PSA 79.9, QED 0.5
Compound (SMILES): CC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)c1ccc(F)cc1
InChIKey: KJAHPFVPXUFAGF-XZOQPEGZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 525.54, ALogP 4.31, HBA 5, HBD 2, PSA 79.9, QED 0.45
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)c(CC(N)=O)cn2CC(C)C
InChIKey: VVFSMYPKXKRBFB-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 336.44, ALogP 4, HBA 3, HBD 1, PSA 57.25, QED 0.74
Compound (SMILES): CC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)c1ccc(Cl)cc1
InChIKey: WJVNWVPAGDRBSY-XZOQPEGZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 542, ALogP 4.82, HBA 5, HBD 2, PSA 79.9, QED 0.45
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)c(CC(N)=O)cn2CC1CC1
InChIKey: USIAXGWBZQLMJA-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 334.42, ALogP 3.75, HBA 3, HBD 1, PSA 57.25, QED 0.75
Compound (SMILES): CCCCCCn1cc(CC(N)=O)c2cc(-c3ccccc3OC)ccc21
InChIKey: SWMXADPMZHNNGS-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 364.49, ALogP 4.93, HBA 3, HBD 1, PSA 57.25, QED 0.55
Compound (SMILES): COc1ccc([C@H](CC(=O)N2CCOCC2)C(=O)N[C@H](CNc2ccc(OC(F)(F)F)cc2)C(C)C)cc1
InChIKey: FBLAHLSPEPOPEB-BJKOFHAPSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 537.58, ALogP 4.18, HBA 6, HBD 2, PSA 89.13, QED 0.45
Compound (SMILES): CCCCCCCCn1cc(CC(N)=O)c2cc(-c3ccccc3OC)ccc21
InChIKey: QWRAMBLAWQMUCT-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 392.54, ALogP 5.71, HBA 3, HBD 1, PSA 57.25, QED 0.43
Compound (SMILES): Cc1ccc([C@H](CC(=O)N2CCOCC2)C(=O)N[C@H](CNc2ccc(OC(F)(F)F)cc2)C(C)C)cc1
InChIKey: DGYZBMMOVGHABN-BJKOFHAPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 521.58, ALogP 4.48, HBA 5, HBD 2, PSA 79.9, QED 0.48
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)c(CC(N)=O)cn2Cc1ccccc1
InChIKey: VAZMTIOJCBRWHK-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 370.45, ALogP 4.39, HBA 3, HBD 1, PSA 57.25, QED 0.55
Compound (SMILES): CC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)c1ccc(C(F)(F)F)cc1
InChIKey: RDZCAQUTTHHOFB-XZOQPEGZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 575.55, ALogP 5.19, HBA 5, HBD 2, PSA 79.9, QED 0.38
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)c(CC(N)=O)cn2Cc1cccc(C(F)(F)F)c1
InChIKey: KJYBRNSENNOMMN-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 438.45, ALogP 5.41, HBA 3, HBD 1, PSA 57.25, QED 0.44
Compound (SMILES): CC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)c1cccc(C(F)(F)F)c1
InChIKey: VFIINNXDHUALJV-XZOQPEGZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 575.55, ALogP 5.19, HBA 5, HBD 2, PSA 79.9, QED 0.38
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)c(CC(N)=O)cn2Cc1ccc2ccccc2c1
InChIKey: NJLQAJOIEOULLG-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 420.51, ALogP 5.55, HBA 3, HBD 1, PSA 57.25, QED 0.39
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)c(CC(N)=O)cn2CCCOc1ccccc1
InChIKey: WABCPOCPLNPGLT-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 414.51, ALogP 4.81, HBA 4, HBD 1, PSA 66.48, QED 0.4
Compound (SMILES): CC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)c1ccccc1C(F)(F)F
InChIKey: UPHPOJUBQMILJG-JTHBVZDNSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 575.55, ALogP 5.19, HBA 5, HBD 2, PSA 79.9, QED 0.38
Compound (SMILES): COc1ccccc1-c1ccc2[nH]cc(CC(N)=O)c2c1
InChIKey: UHEJNKIHWNGSLO-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 280.33, ALogP 2.87, HBA 2, HBD 2, PSA 68.11, QED 0.77
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)c1ccc(C(F)(F)F)cc1
InChIKey: WVXJSILFDKEKGC-KKSFZXQISA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 547.5, ALogP 4.55, HBA 5, HBD 2, PSA 79.9, QED 0.45
Compound (SMILES): O=C(N[C@H](CNc1ccc(OC(F)(F)F)cc1)C1CC1)[C@@H](CC(=O)N1CCOCC1)c1ccc(C(F)(F)F)cc1
InChIKey: SCMZSMNINRMDKK-XZOQPEGZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 573.53, ALogP 4.94, HBA 5, HBD 2, PSA 79.9, QED 0.39
Compound (SMILES): CC(C)Cn1cc(CC(N)=O)c2cc(-c3ccc(F)c(Cl)c3)ccc21
InChIKey: AJNZHMDSIMOLFA-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 358.84, ALogP 4.78, HBA 2, HBD 1, PSA 48.02, QED 0.7
Compound (SMILES): O=C(NCCNc1ccc(OC(F)(F)F)cc1)[C@@H](CC(=O)N1CCOCC1)c1ccc(C(F)(F)F)cc1
InChIKey: LCNDBRZXONXLLV-FQEVSTJZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 533.47, ALogP 4.16, HBA 5, HBD 2, PSA 79.9, QED 0.37
Compound (SMILES): NC(=O)Cc1cn(CC2CC2)c2ccc(-c3ccc(F)c(Cl)c3)cc12
InChIKey: KRLMIQHKGVWSQC-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 356.83, ALogP 4.54, HBA 2, HBD 1, PSA 48.02, QED 0.72
Compound (SMILES): CCCCCCn1cc(CC(N)=O)c2cc(-c3ccc(F)c(Cl)c3)ccc21
InChIKey: XMBAHNLWNLBEPV-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 386.9, ALogP 5.71, HBA 2, HBD 1, PSA 48.02, QED 0.5
Compound (SMILES): CCCCCCCCn1cc(CC(N)=O)c2cc(-c3ccc(F)c(Cl)c3)ccc21
InChIKey: UCZDPNVPUGISOU-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 414.95, ALogP 6.49, HBA 2, HBD 1, PSA 48.02, QED 0.38
Compound (SMILES): NC(=O)Cc1cn(Cc2ccccc2)c2ccc(-c3ccc(F)c(Cl)c3)cc12
InChIKey: ZJDQRQOCGUYLQU-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 392.86, ALogP 5.18, HBA 2, HBD 1, PSA 48.02, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(Cn2cc(CC(N)=O)c3cc(-c4ccc(F)c(Cl)c4)ccc32)cc1
InChIKey: CUKTXVZXDAUNOQ-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 448.97, ALogP 6.47, HBA 2, HBD 1, PSA 48.02, QED 0.37
Compound (SMILES): NC(=O)Cc1cn(Cc2cccc(C(F)(F)F)c2)c2ccc(-c3ccc(F)c(Cl)c3)cc12
InChIKey: PKABMUJNSBAFFN-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 460.86, ALogP 6.2, HBA 2, HBD 1, PSA 48.02, QED 0.35
Compound (SMILES): NC(=O)Cc1cn(CCCOc2ccccc2)c2ccc(-c3ccc(F)c(Cl)c3)cc12
InChIKey: MFVSTVFIDPXADG-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 436.91, ALogP 5.6, HBA 3, HBD 1, PSA 57.25, QED 0.37
Compound (SMILES): NC(=O)Cc1c[nH]c2ccc(-c3ccc(F)c(Cl)c3)cc12
InChIKey: UYNSDTFRBQJHEI-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 302.74, ALogP 3.66, HBA 1, HBD 2, PSA 58.88, QED 0.76
Compound (SMILES): CC(C)Cn1cc(CC(N)=O)c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc21
InChIKey: XQWIESPZRMMFSR-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 442.4, ALogP 6.03, HBA 2, HBD 1, PSA 48.02, QED 0.48
Compound (SMILES): NC(=O)Cc1cn(CC2CC2)c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc12
InChIKey: GCQDJOGNVLDTPN-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 440.39, ALogP 5.78, HBA 2, HBD 1, PSA 48.02, QED 0.5
Compound (SMILES): CCCCCCCCn1cc(CC(N)=O)c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc21
InChIKey: QCSOHJIJXCWZHQ-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 498.51, ALogP 7.73, HBA 2, HBD 1, PSA 48.02, QED 0.23
Compound (SMILES): NC(=O)Cc1cn(Cc2ccccc2)c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc12
InChIKey: NAPDYQKBCFVQDS-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 476.42, ALogP 6.42, HBA 2, HBD 1, PSA 48.02, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(Cn2cc(CC(N)=O)c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc32)cc1
InChIKey: GFFWXNAQFFDYQF-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 532.53, ALogP 7.72, HBA 2, HBD 1, PSA 48.02, QED 0.26
Compound (SMILES): NC(=O)Cc1cn(Cc2cccc(C(F)(F)F)c2)c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc12
InChIKey: SHSSYMNRRKGVOH-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 544.42, ALogP 7.44, HBA 2, HBD 1, PSA 48.02, QED 0.26
Compound (SMILES): NC(=O)Cc1cn(Cc2ccc3ccccc3c2)c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc12
InChIKey: RXVWMECYNDPSNV-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 526.48, ALogP 7.58, HBA 2, HBD 1, PSA 48.02, QED 0.24
Compound (SMILES): NC(=O)Cc1cn(CCCOc2ccccc2)c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc12
InChIKey: IGSCUSWXSKRHJL-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 520.47, ALogP 6.84, HBA 3, HBD 1, PSA 57.25, QED 0.2
Compound (SMILES): NC(=O)Cc1c[nH]c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc12
InChIKey: AVLHHKSLIUBPPK-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 386.3, ALogP 4.9, HBA 1, HBD 2, PSA 58.88, QED 0.62
Compound (SMILES): CC(C)Cn1cc(CC(N)=O)c2cc(-c3ccc(Oc4ccccc4)cc3)ccc21
InChIKey: OJTIFWZAGGZBPM-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 398.51, ALogP 5.78, HBA 3, HBD 1, PSA 57.25, QED 0.43
Compound (SMILES): N=C(N)N/N=C/c1cc(Br)ccc1OCc1ccc(Cl)cc1
InChIKey: GIUBSOFBEXFZNZ-DNTJNYDQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 381.66, ALogP 3.5, HBA 3, HBD 3, PSA 83.49, QED 0.42
Compound (SMILES): NC(=O)Cc1cn(CC2CC2)c2ccc(-c3ccc(Oc4ccccc4)cc3)cc12
InChIKey: VIZXQDDFYADWKU-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 396.49, ALogP 5.54, HBA 3, HBD 1, PSA 57.25, QED 0.45
Compound (SMILES): CCCCCCn1cc(CC(N)=O)c2cc(-c3ccc(Oc4ccccc4)cc3)ccc21
InChIKey: TVSBWAOIJYQFMU-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 426.56, ALogP 6.71, HBA 3, HBD 1, PSA 57.25, QED 0.29
Compound (SMILES): NC(=O)Cc1cn(Cc2ccccc2)c2ccc(-c3ccc(Oc4ccccc4)cc3)cc12
InChIKey: TWNADXIMNPZNON-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 432.52, ALogP 6.18, HBA 3, HBD 1, PSA 57.25, QED 0.33
Compound (SMILES): N=C(N)N/N=C/c1cc(Br)ccc1OCc1ccccc1
InChIKey: CNNMFPOACGPYMP-DJKKODMXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 347.22, ALogP 2.85, HBA 3, HBD 3, PSA 83.49, QED 0.44
Compound (SMILES): NC(=O)Cc1cn(Cc2cccc(C(F)(F)F)c2)c2ccc(-c3ccc(Oc4ccccc4)cc3)cc12
InChIKey: BEKFOWKEHWXGCZ-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 500.52, ALogP 7.2, HBA 3, HBD 1, PSA 57.25, QED 0.26
Compound (SMILES): N=C(N)N/N=C/c1cc(Br)ccc1OCc1ccc(F)cc1
InChIKey: CSJBWXMVHCGKCK-DNTJNYDQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 365.21, ALogP 2.98, HBA 3, HBD 3, PSA 83.49, QED 0.43
Compound (SMILES): NC(=O)Cc1cn(Cc2ccc3ccccc3c2)c2ccc(-c3ccc(Oc4ccccc4)cc3)cc12
InChIKey: VOLLWCNPJLEQGQ-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 482.58, ALogP 7.33, HBA 3, HBD 1, PSA 57.25, QED 0.26
Compound (SMILES): NC(=O)Cc1cn(CCCOc2ccccc2)c2ccc(-c3ccc(Oc4ccccc4)cc3)cc12
InChIKey: RNCYNYOKLQXZQZ-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 476.58, ALogP 6.6, HBA 4, HBD 1, PSA 66.48, QED 0.23
Compound (SMILES): NC(=O)Cc1c[nH]c2ccc(-c3ccc(Oc4ccccc4)cc3)cc12
InChIKey: AGZNBBJIIREXEQ-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT expressed in Sf9 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 342.4, ALogP 4.66, HBA 2, HBD 2, PSA 68.11, QED 0.55
Compound (SMILES): N=C(N)N/N=C/c1cc(Br)ccc1OCc1ccc(Br)cc1
InChIKey: DHFRDDVNZWBNEH-DNTJNYDQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 426.11, ALogP 3.61, HBA 3, HBD 3, PSA 83.49, QED 0.39
Compound (SMILES): N#Cc1ccc(COc2ccc(Br)cc2/C=N/NC(=N)N)cc1
InChIKey: FVGXMBDNWLAUPQ-ZVBGSRNCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 372.23, ALogP 2.72, HBA 4, HBD 3, PSA 107.28, QED 0.43
Compound (SMILES): N#Cc1cccc(COc2ccc(Br)cc2/C=N/NC(=N)N)c1
InChIKey: XXQTVGRMOYZCQQ-ZVBGSRNCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 372.23, ALogP 2.72, HBA 4, HBD 3, PSA 107.28, QED 0.43
Compound (SMILES): N=C(N)N/N=C/c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIKey: MGHWQFUDABCMQA-UFWORHAWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 392.21, ALogP 2.75, HBA 5, HBD 3, PSA 126.63, QED 0.3
Compound (SMILES): N=C(N)N/N=C/c1cc(Br)ccc1OCc1cccc([N+](=O)[O-])c1
InChIKey: DKOIBNUSTBVSRG-UFWORHAWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 392.21, ALogP 2.75, HBA 5, HBD 3, PSA 126.63, QED 0.3
Compound (SMILES): N=C(N)N/N=C/c1cc(Br)ccc1OCc1ccccc1[N+](=O)[O-]
InChIKey: RMRUHZFGFPGUGH-UFWORHAWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 392.21, ALogP 2.75, HBA 5, HBD 3, PSA 126.63, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2=NC(=O)/C(=C/c3ccc(Br)o3)S2)cc1
InChIKey: ZIGBEENSXYZRST-WQLSENKSSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 427.3, ALogP 3.3, HBA 5, HBD 1, PSA 88.74, QED 0.76
Compound (SMILES): COC(=O)c1ccc(COc2ccc(Br)cc2/C=N/NC(=N)N)cc1
InChIKey: SRLVQTIMOXASFQ-ZVBGSRNCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 405.25, ALogP 2.63, HBA 5, HBD 3, PSA 109.79, QED 0.3
Compound (SMILES): COC(=O)c1cccc(COc2ccc(Br)cc2/C=N/NC(=N)N)c1
InChIKey: UFSDZOOUKAFROJ-ZVBGSRNCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 405.25, ALogP 2.63, HBA 5, HBD 3, PSA 109.79, QED 0.3
Compound (SMILES): N=C(N)N/N=C/c1cc(Br)ccc1OCc1cccc(C(=O)O)c1
InChIKey: VTEVXISKMNHGCW-DNTJNYDQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 391.23, ALogP 2.54, HBA 4, HBD 4, PSA 120.79, QED 0.34
Compound (SMILES): Cc1ccc(COc2ccc(Br)cc2/C=N/NC(=N)N)cc1
InChIKey: KSIMXKBDGLZJLW-AWQFTUOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 361.24, ALogP 3.15, HBA 3, HBD 3, PSA 83.49, QED 0.43
Compound (SMILES): Cc1cccc(COc2ccc(Br)cc2/C=N/NC(=N)N)c1
InChIKey: BXNNMNYBEAAGHU-AWQFTUOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 361.24, ALogP 3.15, HBA 3, HBD 3, PSA 83.49, QED 0.43
Compound (SMILES): COc1ccc(COc2ccc(Br)cc2/C=N/NC(=N)N)cc1
InChIKey: RABXMKGMSDLPOP-AWQFTUOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 377.24, ALogP 2.85, HBA 4, HBD 3, PSA 92.72, QED 0.41
Compound (SMILES): N=C(N)N/N=C/c1cc(Br)ccc1OCc1ccc(OCc2ccccc2)cc1
InChIKey: DFOUHRPBSZIALE-LGJNPRDNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 453.34, ALogP 4.42, HBA 4, HBD 3, PSA 92.72, QED 0.27
Compound (SMILES): N=C(N)N/N=C/c1cc(Br)ccc1OCc1ccc(-c2ccccc2)cc1
InChIKey: UASZKZLSQSTYJO-DHRITJCHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 423.31, ALogP 4.51, HBA 3, HBD 3, PSA 83.49, QED 0.31
Compound (SMILES): N=C(N)N/N=C/c1cc(Br)ccc1OCc1cccc2ccccc12
InChIKey: QLKXXQDSDZPRHD-FOKLQQMPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 397.28, ALogP 4, HBA 3, HBD 3, PSA 83.49, QED 0.35
Compound (SMILES): N=C(N)N/N=C/c1cc(Br)ccc1OCc1ccc(F)cc1F
InChIKey: WFXPFRXCICBYRJ-QPSGOUHRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 383.2, ALogP 3.12, HBA 3, HBD 3, PSA 83.49, QED 0.42
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1COc1ccc(Br)cc1/C=N/NC(=N)N
InChIKey: JKNUTYSKDFLYQX-DNTJNYDQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 422.24, ALogP 2.76, HBA 6, HBD 3, PSA 135.86, QED 0.27
Compound (SMILES): N=C(N)N/N=C/c1ccccc1OCc1ccc(Cl)cc1
InChIKey: QLZIJPLTRJOVDN-DJKKODMXSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin by fluorescence plate reader analysis
Measurement: Ki = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 302.76, ALogP 2.74, HBA 3, HBD 3, PSA 83.49, QED 0.45
Compound (SMILES): N=C(N)N/N=C/c1cc(Cl)ccc1OCc1ccc(Cl)cc1
InChIKey: NWKLJRLZQCJPAE-DNTJNYDQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 337.21, ALogP 3.39, HBA 3, HBD 3, PSA 83.49, QED 0.44
Compound (SMILES): N=C(N)N/N=C/c1cc([N+](=O)[O-])ccc1OCc1ccc(Cl)cc1
InChIKey: PXMBUQVULVWSQL-UFWORHAWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 347.76, ALogP 2.64, HBA 5, HBD 3, PSA 126.63, QED 0.32
Compound (SMILES): N=C(N)N/N=C/c1cc(F)ccc1OCc1ccc(Cl)cc1
InChIKey: WGXFVCQKPVRXKR-DNTJNYDQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 320.75, ALogP 2.88, HBA 3, HBD 3, PSA 83.49, QED 0.45
Compound (SMILES): N=C(N)N/N=C/c1cc(Cl)cc(Cl)c1OCc1ccc(Cl)cc1
InChIKey: XRPNYJROVCICCR-QPSGOUHRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 371.65, ALogP 4.04, HBA 3, HBD 3, PSA 83.49, QED 0.42
Compound (SMILES): N=C(N)N/N=C/c1cccc(F)c1OCc1ccc(Cl)cc1
InChIKey: AYUTVIVIEVCEQQ-DNTJNYDQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 320.75, ALogP 2.88, HBA 3, HBD 3, PSA 83.49, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(OCc2ccc(Cl)cc2)c(/C=N/NC(=N)N)c1
InChIKey: RQABRMDJDHEIHT-FOKLQQMPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.87, ALogP 4.03, HBA 3, HBD 3, PSA 83.49, QED 0.43
Compound (SMILES): N#Cc1ccc(OCc2ccc(Cl)cc2)c(/C=N/NC(=N)N)c1
InChIKey: VMXKYEDGYXPELZ-ZVBGSRNCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 327.77, ALogP 2.61, HBA 4, HBD 3, PSA 107.28, QED 0.45
Compound (SMILES): N=C(N)N/N=C/c1ccc(Cl)cc1OCc1ccc(Cl)cc1
InChIKey: REIBIJZUPUGDDY-DNTJNYDQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.21, ALogP 3.39, HBA 3, HBD 3, PSA 83.49, QED 0.44
Compound (SMILES): N=C(N)N/N=C/c1cccc(Cl)c1OCc1ccc(Cl)cc1
InChIKey: SGHOAGWVZISSEO-DNTJNYDQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.21, ALogP 3.39, HBA 3, HBD 3, PSA 83.49, QED 0.44
Compound (SMILES): COC(=O)c1ccc(OCc2ccc(Cl)cc2)c(/C=N/NC(=N)N)c1
InChIKey: FSQLNHZYUWYFSL-ZVBGSRNCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.8, ALogP 2.52, HBA 5, HBD 3, PSA 109.79, QED 0.32
Compound (SMILES): CCN(CC)c1ccc(OCc2ccc(Cl)cc2)c(/C=N/NC(=N)N)c1
InChIKey: YLKIUANKAYKVOD-FSJBWODESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.89, ALogP 3.58, HBA 4, HBD 3, PSA 86.73, QED 0.37
Compound (SMILES): N=C(N)N/N=C/c1cc(N)ccc1OCc1ccc(Cl)cc1
InChIKey: XBMDVAOJYUQQFE-DNTJNYDQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.78, ALogP 2.32, HBA 4, HBD 4, PSA 109.51, QED 0.29
Compound (SMILES): COc1cc(Br)cc(/C=N/NC(=N)N)c1OCc1ccc(Cl)cc1
InChIKey: PGCSGHLAKPSCJY-ODCIPOBUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.69, ALogP 3.51, HBA 4, HBD 3, PSA 92.72, QED 0.39
Compound (SMILES): C/C(=N\NC(=N)N)c1cc(Br)ccc1OCc1ccc(Cl)cc1
InChIKey: TXYAHWSGXNNGSV-UFFVCSGVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 395.69, ALogP 3.89, HBA 3, HBD 3, PSA 83.49, QED 0.41
Compound (SMILES): C/C(=N/NC(=N)N)c1cc(Cl)ccc1OCc1ccc(Cl)cc1
InChIKey: PBBMNRLZQDKFFX-FBHDLOMBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 351.24, ALogP 3.78, HBA 3, HBD 3, PSA 83.49, QED 0.44
Compound (SMILES): C/C(=N\NC(=N)N)c1cc(Cl)ccc1OCc1ccc(Cl)cc1
InChIKey: PBBMNRLZQDKFFX-UFFVCSGVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 351.24, ALogP 3.78, HBA 3, HBD 3, PSA 83.49, QED 0.44
Compound (SMILES): COc1cc(Br)cc(/C(C)=N/NC(=N)N)c1OCc1ccc(C#N)cc1
InChIKey: JEKXZRYTQDSVHG-FOKLQQMPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 416.28, ALogP 3.12, HBA 5, HBD 3, PSA 116.51, QED 0.38
Compound (SMILES): CC/C(=N\NC(=N)N)c1cc(Br)cc(OC)c1OCc1ccc(Cl)cc1
InChIKey: HITZYJJQRMZUFE-HZHRSRAPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 439.74, ALogP 4.29, HBA 4, HBD 3, PSA 92.72, QED 0.34
Compound (SMILES): CCCC/C(=N\NC(=N)N)c1cc(Cl)ccc1OCc1ccc(F)cc1
InChIKey: DHMVPNMPUUQYSB-JJIBRWJFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 376.86, ALogP 4.44, HBA 3, HBD 3, PSA 83.49, QED 0.36
Compound (SMILES): CC(C)C/C(=N\NC(=N)N)c1cc(Cl)ccc1OCc1ccc(F)cc1
InChIKey: FAEXFYFMKLSXBK-JJIBRWJFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.86, ALogP 4.29, HBA 3, HBD 3, PSA 83.49, QED 0.38
Compound (SMILES): Clc1ccc(COc2ccc(Br)cc2/C=N/NC2=NCCN2)cc1
InChIKey: XLMJWDVPQVWOKY-LSHDLFTRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 407.7, ALogP 3.56, HBA 5, HBD 2, PSA 58.01, QED 0.59
Compound (SMILES): CN(/N=C/c1cc(Br)ccc1OCc1ccc(Cl)cc1)C1=NCCN1
InChIKey: RJONEYLWTIRFHR-FOKLQQMPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 421.73, ALogP 3.91, HBA 5, HBD 1, PSA 49.22, QED 0.59
Compound (SMILES): Clc1ccc(COc2ccc(Br)cc2/C=N/NC2=NCCCN2)cc1
InChIKey: VETHFKMPZFBLAN-FOKLQQMPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 421.73, ALogP 3.95, HBA 5, HBD 2, PSA 58.01, QED 0.57
Compound (SMILES): COc1ccc(OC)c(CCNC(=S)Nc2ccc(Br)cn2)c1
InChIKey: GNLVRKKIIIVZHZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of purified recombinant HIV-1 reverse transcriptase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 396.31, ALogP 3.39, HBA 4, HBD 2, PSA 55.41, QED 0.73
Compound (SMILES): C#CCCOc1ccc(OC)cc1CCNC(=S)Nc1ccc(Br)cn1
InChIKey: RQIDVTRPNFDIPM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 434.36, ALogP 3.78, HBA 4, HBD 2, PSA 55.41, QED 0.37
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCCC2)CN1)N1CCSC1
InChIKey: CAYUQTVFTPSSLB-QWRGUYRKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 255.39, ALogP 0.35, HBA 4, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCCCC2)CN1)N1CCSC1
InChIKey: HXLCDEDRBBCWEN-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 269.41, ALogP 0.74, HBA 4, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCOCC2)CN1)N1CCSC1
InChIKey: RULZTBZOLUHONP-QWRGUYRKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 271.39, ALogP -0.42, HBA 5, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): CN1CCN([C@@H]2CN[C@H](C(=O)N3CCSC3)C2)CC1
InChIKey: PDLJCDJDMMJULV-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 57.5 nM (pChEMBL 7.239999771118164)
Descriptors: MW 284.43, ALogP -0.5, HBA 5, HBD 1, PSA 38.82, QED 0.74
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccccc3)CC2)CN1)N1CCSC1
InChIKey: KLAOSGPASHHPBZ-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 346.5, ALogP 1.07, HBA 5, HBD 1, PSA 38.82, QED 0.89
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(Cc3ccccc3)CC2)CN1)N1CCSC1
InChIKey: YZHNHRBAIKBKQE-ROUUACIJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 360.53, ALogP 1.07, HBA 5, HBD 1, PSA 38.82, QED 0.87
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)CN1)N1CCSC1
InChIKey: ROHCNTYQICMVSY-GOTSBHOMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 436.63, ALogP 2.66, HBA 5, HBD 1, PSA 38.82, QED 0.78
Compound (SMILES): COc1ccc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)cc1
InChIKey: KFYJNEZPHUKBFQ-WMZOPIPTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 376.53, ALogP 1.08, HBA 6, HBD 1, PSA 48.05, QED 0.85
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccc(F)cc3)CC2)CN1)N1CCSC1
InChIKey: DIBNEHHXZULNFK-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 364.49, ALogP 1.21, HBA 5, HBD 1, PSA 38.82, QED 0.87
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccc(Cl)cc3)CC2)CN1)N1CCSC1
InChIKey: HUCAZWQANUYDPW-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 380.95, ALogP 1.73, HBA 5, HBD 1, PSA 38.82, QED 0.86
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3cccc(Cl)c3)CC2)CN1)N1CCSC1
InChIKey: WMUTYQVESCHNSK-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 380.95, ALogP 1.73, HBA 5, HBD 1, PSA 38.82, QED 0.86
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccccc3Cl)CC2)CN1)N1CCSC1
InChIKey: PXABPMMKOLLIJA-HOCLYGCPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 380.95, ALogP 1.73, HBA 5, HBD 1, PSA 38.82, QED 0.86
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccc(Br)cc3)CC2)CN1)N1CCSC1
InChIKey: OVZZZQYNYSUYJS-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 425.4, ALogP 1.83, HBA 5, HBD 1, PSA 38.82, QED 0.8
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CN1)N1CCSC1
InChIKey: ZHJLERMYNKCYGH-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 391.5, ALogP 0.98, HBA 7, HBD 1, PSA 81.96, QED 0.61
Compound (SMILES): N#Cc1ccc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)cc1
InChIKey: SJJGGIHSWNQIAO-ROUUACIJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 371.51, ALogP 0.94, HBA 6, HBD 1, PSA 62.61, QED 0.85
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccc(C(F)(F)F)cc3)CC2)CN1)N1CCSC1
InChIKey: OARNSLYTQMKDIK-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 414.5, ALogP 2.09, HBA 5, HBD 1, PSA 38.82, QED 0.82
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccc(Cl)c(Cl)c3)CC2)CN1)N1CCSC1
InChIKey: NRZZQAASFXCWHJ-YOEHRIQHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 415.39, ALogP 2.38, HBA 5, HBD 1, PSA 38.82, QED 0.82
Compound (SMILES): N#Cc1ccc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)cc1C#N
InChIKey: GFRWMDZJFFMKMI-OALUTQOASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 396.52, ALogP 0.82, HBA 7, HBD 1, PSA 86.4, QED 0.81
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCC(c3ccccc3)CC2)CN1)N1CCSC1
InChIKey: ZRRZCCILRVBHFY-ROUUACIJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 345.51, ALogP 2.13, HBA 4, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCC(c3ccc([N+](=O)[O-])cc3)CC2)CN1)N1CCSC1
InChIKey: JJZYTZXFCCJKMT-ROUUACIJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 390.51, ALogP 2.04, HBA 6, HBD 1, PSA 78.72, QED 0.63
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCCN(c3ccc([N+](=O)[O-])cc3)CC2)CN1)N1CCSC1
InChIKey: ITTDLZYGHITPFM-ROUUACIJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 405.52, ALogP 1.37, HBA 7, HBD 1, PSA 81.96, QED 0.6
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccccn3)CC2)CN1)N1CCSC1
InChIKey: ZCPOVWYMUAMOPH-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 347.49, ALogP 0.47, HBA 6, HBD 1, PSA 51.71, QED 0.86
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccncc3)CC2)CN1)N1CCSC1
InChIKey: OQHWEIOKXKXNFF-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 347.49, ALogP 0.47, HBA 6, HBD 1, PSA 51.71, QED 0.86
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccc(Cl)cn3)CC2)CN1)N1CCSC1
InChIKey: JESQDCSOYRAYET-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 381.93, ALogP 1.12, HBA 6, HBD 1, PSA 51.71, QED 0.85
Compound (SMILES): N#Cc1ccnc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)c1
InChIKey: KADMBDCTIGXDBC-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 372.5, ALogP 0.34, HBA 7, HBD 1, PSA 75.5, QED 0.82
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)CN1)N1CCSC1
InChIKey: MAZMJZPWHREVQB-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 392.49, ALogP 0.38, HBA 8, HBD 1, PSA 94.85, QED 0.58
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CN1)N1CCSC1
InChIKey: ZVXHJLAUJDNUSO-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 415.49, ALogP 1.49, HBA 6, HBD 1, PSA 51.71, QED 0.81
Compound (SMILES): N#Cc1ccc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)nc1
InChIKey: IQCXFICIUMLNPY-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 372.5, ALogP 0.34, HBA 7, HBD 1, PSA 75.5, QED 0.82
Compound (SMILES): N#Cc1cccnc1N1CCN([C@@H]2CN[C@H](C(=O)N3CCSC3)C2)CC1
InChIKey: GCBZDMRXOLLFKL-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 372.5, ALogP 0.34, HBA 7, HBD 1, PSA 75.5, QED 0.82
Compound (SMILES): Cn1cnc(NCc2cccnc2)c1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: AXDBDJYWZREUEN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.35, ALogP 3.7, HBA 5, HBD 2, PSA 71.84, QED 0.71
Compound (SMILES): Cn1cnc(NCCc2ccc3c(c2)OCO3)c1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: HMJUXIMNHMHOPH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 432.4, ALogP 4.07, HBA 6, HBD 2, PSA 77.41, QED 0.61
Compound (SMILES): Cn1cnc(NCCc2ccc3c(c2)OCO3)c1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: BPKFWXHEWJBXSS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 432.4, ALogP 4.07, HBA 6, HBD 2, PSA 77.41, QED 0.61
Compound (SMILES): Cn1cnc(NCc2cccnc2)c1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: RFFINXLCCJZRDQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.35, ALogP 3.7, HBA 5, HBD 2, PSA 71.84, QED 0.71
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: YPRPVGHSVKPNAX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by HTRF assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 375.35, ALogP 3.7, HBA 5, HBD 2, PSA 71.84, QED 0.71