lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Oc1c(I)cc(I)cc1C(=O)Nc1ccc(Cl)cc1
InChIKey: ICKMASVVMCGZLR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of inhibitors of NALP3 in yeast using a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 541.51, ALogP 4.73, HBA 3, HBD 1, PSA 55.4, QED 0.35
Compound (SMILES): COc1ccc(-n2nc(S(C)(=O)=O)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1
InChIKey: OLQWKYOEBUBVRX-RUZDIDTESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 572.69, ALogP 3.72, HBA 8, HBD 1, PSA 104.97, QED 0.36
Compound (SMILES): O=C(CCc1ccc2ccccc2c1)Nc1ccccc1C(=O)O
InChIKey: TUCHRHOVXUFQLY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 319.36, ALogP 4.11, HBA 2, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)Nc1ccccc1C(=O)O
InChIKey: CAYOKBAXZPGNTO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 345.4, ALogP 4.62, HBA 2, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): O=C(CCc1ccc(-c2ccccn2)cc1)Nc1ccccc1C(=O)O
InChIKey: KEWCUKDYRDSPHI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 346.39, ALogP 4.02, HBA 3, HBD 2, PSA 79.29, QED 0.71
Compound (SMILES): O=C(CCc1ccc(-c2ccc(O)cn2)cc1)Nc1ccccc1C(=O)O
InChIKey: DBUJQGWODKTTNM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 362.39, ALogP 3.72, HBA 4, HBD 3, PSA 99.52, QED 0.62
Compound (SMILES): O=C(CCc1ccc(-c2ccc[nH]2)cc1)Nc1ccccc1C(=O)O
InChIKey: LOXIIFXEHPKKJK-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 334.38, ALogP 3.95, HBA 2, HBD 3, PSA 82.19, QED 0.64
Compound (SMILES): O=C(CCc1ccc(-c2ccc(O)cc2Cl)s1)Nc1ccccc1C(=O)O
InChIKey: OYILCMCDPLSAFM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 401.87, ALogP 5.04, HBA 4, HBD 3, PSA 86.63, QED 0.54
Compound (SMILES): O=C(CCc1cnc(-c2ccc(O)cc2Cl)s1)Nc1ccccc1C(=O)O
InChIKey: OLXPXHFQDBIPDV-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 402.86, ALogP 4.44, HBA 5, HBD 3, PSA 99.52, QED 0.57
Compound (SMILES): Cc1c(CCC(=O)Nc2ccccc2C(=O)O)cnn1-c1ccc(O)cc1
InChIKey: JKDSYBSOELYDQY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 365.39, ALogP 3.16, HBA 5, HBD 3, PSA 104.45, QED 0.62
Compound (SMILES): O=C(CCc1nc(-c2ccc(O)cc2)no1)Nc1ccccc1C(=O)O
InChIKey: GRGWIIOJSGTREV-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 353.33, ALogP 2.71, HBA 6, HBD 3, PSA 125.55, QED 0.62
Compound (SMILES): O=C(CCc1nnc(-c2ccc(O)cc2)o1)Nc1ccccc1C(=O)O
InChIKey: KFOWXNJOAUAKBU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 353.33, ALogP 2.71, HBA 6, HBD 3, PSA 125.55, QED 0.62
Compound (SMILES): O=C(CCc1cnc(-n2cc(O)cn2)s1)Nc1ccccc1C(=O)O
InChIKey: CBQCLKNVINQXIV-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 358.38, ALogP 2.3, HBA 7, HBD 3, PSA 117.34, QED 0.62
Compound (SMILES): O=C(CCc1cnc(-c2ccc(O)cn2)s1)Nc1ccccc1C(=O)O
InChIKey: UCPLOJQSGKDIKF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 369.4, ALogP 3.18, HBA 6, HBD 3, PSA 112.41, QED 0.62
Compound (SMILES): O=C(CCc1ncc(-c2ccc(O)cn2)s1)Nc1ccccc1C(=O)O
InChIKey: OEBJSJTWLHQHSH-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 369.4, ALogP 3.18, HBA 6, HBD 3, PSA 112.41, QED 0.62
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc(-c3ccccc3CN3CC[C@@H](O)C3)cc1)C2=O
InChIKey: YALQNWIYMBHEMW-AREMUKBSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 566.66, ALogP 4.49, HBA 8, HBD 1, PSA 97.13, QED 0.31
Compound (SMILES): O=C(CCc1nc(-c2ccc(O)cn2)no1)Nc1ccccc1C(=O)O
InChIKey: MUXOCPKISVWAGB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 354.32, ALogP 2.11, HBA 7, HBD 3, PSA 138.44, QED 0.61
Compound (SMILES): COc1ccc(-n2nc(C(=O)O)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1
InChIKey: LXAASMXDKITPJA-XMMPIXPASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 538.6, ALogP 4.02, HBA 7, HBD 2, PSA 108.13, QED 0.37
Compound (SMILES): O=C(CCc1ccc(-c2ccc(O)cc2Cl)cc1)Nc1ccccc1C(=O)O
InChIKey: IGQQDBCXUBUFTM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 395.84, ALogP 4.98, HBA 3, HBD 3, PSA 86.63, QED 0.55
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1
InChIKey: DHISSSXEEMPPQB-XMMPIXPASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 537.62, ALogP 3.42, HBA 7, HBD 2, PSA 113.92, QED 0.37
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N1)C(N)=O
InChIKey: DGQKRQOCJFODHN-OIHVMPBRSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 in MDA-MB-231 cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 2037.47
Compound (SMILES): CNC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc(-c3ccccc3CN3CC[C@@H](O)C3)cc1)C2=O
InChIKey: KXKURQAXASTNBV-RUZDIDTESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 551.65, ALogP 3.68, HBA 7, HBD 2, PSA 99.93, QED 0.36
Compound (SMILES): COc1ccc(-n2nc(C(=O)N(C)C)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1
InChIKey: WLBWFTGACLTMDU-AREMUKBSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 565.67, ALogP 4.02, HBA 7, HBD 1, PSA 91.14, QED 0.36
Compound (SMILES): COc1ccc(-n2nc(C#N)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1
InChIKey: HSEWIGIEWJQWBI-RUZDIDTESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 519.61, ALogP 4.19, HBA 7, HBD 1, PSA 94.62, QED 0.41
Compound (SMILES): COc1ccc(-n2nc(NC(=O)OC(C)(C)C)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1
InChIKey: ZGFNARQDWZHFIU-HHHXNRCGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 609.73, ALogP 5.66, HBA 8, HBD 2, PSA 109.16, QED 0.28
Compound (SMILES): COc1ccc(-n2nc(N)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1
InChIKey: IWJWKIXKIBPVSL-XMMPIXPASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 509.61, ALogP 3.9, HBA 7, HBD 2, PSA 96.85, QED 0.41
Compound (SMILES): COc1ccc(-n2nc(N(C)C(=O)OC(C)(C)C)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1
InChIKey: WAGIMACQVHFHAK-MUUNZHRXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 623.75, ALogP 5.69, HBA 8, HBD 1, PSA 100.37, QED 0.28
Compound (SMILES): CNc1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc(-c3ccccc3CN3CC[C@@H](O)C3)cc1)C2=O
InChIKey: CFMAGVSIRHKWHW-RUZDIDTESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 523.64, ALogP 4.36, HBA 7, HBD 2, PSA 82.86, QED 0.37
Compound (SMILES): COc1ccc(-n2nc(N(C)C)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1
InChIKey: JJEPTCSFQFAEHF-AREMUKBSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 537.66, ALogP 4.38, HBA 7, HBD 1, PSA 74.07, QED 0.38
Compound (SMILES): COc1ccc(-n2nc(-n3cnnn3)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1
InChIKey: HDWBKYNEUKAHLE-RUZDIDTESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 562.63, ALogP 3.29, HBA 10, HBD 1, PSA 114.43, QED 0.32
Compound (SMILES): COc1ccc(-n2nc(-c3nnn[nH]3)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1
InChIKey: RCLCUBQVOBFWDF-XMMPIXPASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 562.63, ALogP 3.5, HBA 9, HBD 2, PSA 125.29, QED 0.31
Compound (SMILES): COc1ccc(-n2nc(Cn3ccnn3)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1
InChIKey: WEKJJVKHRKQPFJ-HHHXNRCGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 575.67, ALogP 3.96, HBA 9, HBD 1, PSA 101.54, QED 0.3
Compound (SMILES): COc1ccc(-n2nc(Cn3nccn3)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1
InChIKey: JFZUXBACKAQZEY-HHHXNRCGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 575.67, ALogP 3.96, HBA 9, HBD 1, PSA 101.54, QED 0.3
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C)C(=O)N2)OC(=O)CNC1=O
InChIKey: HSJYBAMFGRGVOF-OIFMFDPVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in presence of DTT
Measurement: IC50 = 881 nM (pChEMBL 6.050000190734863)
Descriptors: MW 486.62, ALogP -0.11, HBA 8, HBD 4, PSA 142.7, QED 0.23
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H](C(C)C)C(=O)NCC(=O)O2
InChIKey: YNBQKVQQYSCIRN-KXCVLRSSSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in presence of DTT
Measurement: IC50 = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 514.67, ALogP 0.53, HBA 8, HBD 4, PSA 142.7, QED 0.24
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)CNC1=O
InChIKey: ZUKSPXZKBQODPU-BLYWNKSJSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in presence of DTT
Measurement: IC50 = 4922 nM (pChEMBL 5.309999942779541)
Descriptors: MW 456.57, ALogP -0.56, HBA 7, HBD 5, PSA 142.7, QED 0.22
Compound (SMILES): CC(=O)SCC/C=C/[C@@H]1CC(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](C(C)C)C(=O)NCC(=O)O1
InChIKey: DSOSPBZVBBLRHS-MGYDIJNBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in presence of DTT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.6, ALogP -0.21, HBA 8, HBD 4, PSA 159.77, QED 0.23
Compound (SMILES): COc1ccc(-n2nc(Cn3cncn3)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1
InChIKey: CDRVDOQSQDVYKT-HHHXNRCGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 575.67, ALogP 3.96, HBA 9, HBD 1, PSA 101.54, QED 0.3
Compound (SMILES): COc1ccc(-n2nc(Cn3cnnn3)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1
InChIKey: XSEZTBVLOUTJTF-AREMUKBSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 576.66, ALogP 3.35, HBA 10, HBD 1, PSA 114.43, QED 0.3
Compound (SMILES): COc1ccc(-n2nc(Cn3ncnn3)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1
InChIKey: UAIGJMNMKWFEGL-AREMUKBSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 576.66, ALogP 3.35, HBA 10, HBD 1, PSA 114.43, QED 0.3
Compound (SMILES): CNCc1ccccc1-c1ccc(N2CCc3c(C(N)=O)nn(-c4ccc(OC)cc4)c3C2=O)cc1
InChIKey: WBJAPJNKSSQXAT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 481.56, ALogP 3.57, HBA 6, HBD 2, PSA 102.48, QED 0.42
Compound (SMILES): NNC(=O)Nc1n[nH]c(=S)s1
InChIKey: TWYZXRQRSYNTBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human cloned carbonic anhydrase9 by CO2 hydration method
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 191.24, ALogP 0.2, HBA 5, HBD 4, PSA 95.83, QED 0.22
Compound (SMILES): O=C(N/N=C/c1ccccc1)Nc1n[nH]c(=S)s1
InChIKey: LENKNOYOCGHKCP-IZZDOVSWSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human cloned carbonic anhydrase9 by CO2 hydration method
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 279.35, ALogP 2.36, HBA 5, HBD 3, PSA 82.17, QED 0.46
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1)Nc1n[nH]c(=S)s1
InChIKey: KLJFSUKNUPWZKI-VZUCSPMQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human cloned carbonic anhydrase9 by CO2 hydration method
Measurement: Ki = 7150 nM (pChEMBL 5.150000095367432)
Descriptors: MW 295.35, ALogP 2.06, HBA 6, HBD 4, PSA 102.4, QED 0.4
Compound (SMILES): COc1cccc(/C=N/NC(=O)Nc2n[nH]c(=S)s2)c1
InChIKey: UYHORNAFBURWKB-WUXMJOGZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human cloned carbonic anhydrase9 by CO2 hydration method
Measurement: Ki = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 309.38, ALogP 2.36, HBA 6, HBD 3, PSA 91.4, QED 0.46
Compound (SMILES): COc1ccc(/C=N/NC(=O)Nc2n[nH]c(=S)s2)cc1
InChIKey: IWXYMJYWMSFUPE-WUXMJOGZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human cloned carbonic anhydrase9 by CO2 hydration method
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 309.38, ALogP 2.36, HBA 6, HBD 3, PSA 91.4, QED 0.46
Compound (SMILES): COc1cc(/C=N/NC(=O)Nc2n[nH]c(=S)s2)ccc1O
InChIKey: QHSNHXYQPCGNTR-LFYBBSHMSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human cloned carbonic anhydrase9 by CO2 hydration method
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 325.38, ALogP 2.07, HBA 7, HBD 4, PSA 111.63, QED 0.39
Compound (SMILES): O=C(N/N=C/c1ccccc1Cl)Nc1n[nH]c(=S)s1
InChIKey: CGRVHZIOGDYGJY-LFYBBSHMSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human cloned carbonic anhydrase9 by CO2 hydration method
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 313.8, ALogP 3.01, HBA 5, HBD 3, PSA 82.17, QED 0.46
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)Nc1n[nH]c(=S)s1
InChIKey: BSHHCSKFMMIYNE-LFYBBSHMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase2 by CO2 hydration method
Measurement: Ki = 13460 nM (pChEMBL 4.869999885559082)
Descriptors: MW 313.8, ALogP 3.01, HBA 5, HBD 3, PSA 82.17, QED 0.46
Compound (SMILES): O=C(N/N=C/c1cccc(Br)c1)Nc1n[nH]c(=S)s1
InChIKey: ALOJVSOBMWFXCI-LFYBBSHMSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human cloned carbonic anhydrase9 by CO2 hydration method
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 358.25, ALogP 3.12, HBA 5, HBD 3, PSA 82.17, QED 0.45
Compound (SMILES): O=C(N/N=C/c1ccc(Br)cc1)Nc1n[nH]c(=S)s1
InChIKey: IFEPNUWGMXQWOG-LFYBBSHMSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human cloned carbonic anhydrase9 by CO2 hydration method
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 358.25, ALogP 3.12, HBA 5, HBD 3, PSA 82.17, QED 0.45
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)Nc1n[nH]c(=S)s1
InChIKey: TUIIAWLZJYEVCV-LFYBBSHMSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human cloned carbonic anhydrase9 by CO2 hydration method
Measurement: Ki = 7530 nM (pChEMBL 5.119999885559082)
Descriptors: MW 297.34, ALogP 2.5, HBA 5, HBD 3, PSA 82.17, QED 0.46
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)Nc1n[nH]c(=S)s1
InChIKey: NOSDSQCIYODVMW-VZUCSPMQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human cloned carbonic anhydrase9 by CO2 hydration method
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 324.35, ALogP 2.26, HBA 7, HBD 3, PSA 125.31, QED 0.34
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1
InChIKey: WPLIQPBJRRXRKP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 368.37, ALogP 1.47, HBA 8, HBD 2, PSA 128.74, QED 0.78
Compound (SMILES): CN(C)c1ccccc1/C=N/NC(=O)Nc1n[nH]c(=S)s1
InChIKey: ARMNKAWKMRPICQ-NTUHNPAUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase2 by CO2 hydration method
Measurement: Ki = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 322.42, ALogP 2.42, HBA 6, HBD 3, PSA 85.41, QED 0.46
Compound (SMILES): C/C(=N\NC(=O)Nc1n[nH]c(=S)s1)c1ccccc1
InChIKey: JHHREGZEXSFYNR-NTUHNPAUSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human cloned carbonic anhydrase9 by CO2 hydration method
Measurement: Ki = 7440 nM (pChEMBL 5.130000114440918)
Descriptors: MW 293.38, ALogP 2.75, HBA 5, HBD 3, PSA 82.17, QED 0.46
Compound (SMILES): COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1
InChIKey: SEERZIQQUAZTOL-ANMDKAQQSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMG-CoA reductase assessed as inhibition of cholesterol synthesis after 30 mins
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 459.56, ALogP 4.88, HBA 5, HBD 3, PSA 99.88, QED 0.44
Compound (SMILES): C/C(=N\NC(=O)Nc1n[nH]c(=S)s1)c1ccc(C)cc1
InChIKey: XYKSMBYSKAGJKH-RIYZIHGNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase2 by CO2 hydration method
Measurement: Ki = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 307.4, ALogP 3.05, HBA 5, HBD 3, PSA 82.17, QED 0.46
Compound (SMILES): C/C(=N\NC(=O)Nc1n[nH]c(=S)s1)c1ccc(O)cc1
InChIKey: ATSBCPWZSVNLRN-AWNIVKPZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human cloned carbonic anhydrase9 by CO2 hydration method
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 309.38, ALogP 2.45, HBA 6, HBD 4, PSA 102.4, QED 0.4
Compound (SMILES): COc1ccc(/C(C)=N/NC(=O)Nc2n[nH]c(=S)s2)cc1
InChIKey: CXBVPOUCAQNQBE-VGOFMYFVSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human cloned carbonic anhydrase9 by CO2 hydration method
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.4, ALogP 2.75, HBA 6, HBD 3, PSA 91.4, QED 0.46
Compound (SMILES): CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)Nc1ccccc1.[Na+]
InChIKey: KPLDGCHOLKPSQL-CNZCJKERSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 558.65, ALogP 6.31, HBA 5, HBD 4, PSA 111.79, QED 0.16
Compound (SMILES): C/C(=N\NC(=O)Nc1n[nH]c(=S)s1)c1ccc(Cl)cc1
InChIKey: ZFQFPYLMIYXQLH-MKMNVTDBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase2 by CO2 hydration method
Measurement: Ki = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 327.82, ALogP 3.4, HBA 5, HBD 3, PSA 82.17, QED 0.46
Compound (SMILES): C/C(=N\NC(=O)Nc1n[nH]c(=S)s1)c1ccc(Br)cc1
InChIKey: VPIGZYKZWYUIHM-MKMNVTDBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human cloned carbonic anhydrase9 by CO2 hydration method
Measurement: Ki = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 372.27, ALogP 3.51, HBA 5, HBD 3, PSA 82.17, QED 0.44
Compound (SMILES): C/C(=N\NC(=O)Nc1n[nH]c(=S)s1)c1ccc([N+](=O)[O-])cc1
InChIKey: FFTSFRVNCFVUPV-AWNIVKPZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human cloned carbonic anhydrase9 by CO2 hydration method
Measurement: Ki = 7540 nM (pChEMBL 5.119999885559082)
Descriptors: MW 338.37, ALogP 2.65, HBA 7, HBD 3, PSA 125.31, QED 0.34
Compound (SMILES): O=C(NN=C(c1ccccc1)c1ccccc1)Nc1n[nH]c(=S)s1
InChIKey: YCZBGUSXFSSHGA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human cloned carbonic anhydrase9 by CO2 hydration method
Measurement: Ki = 8430 nM (pChEMBL 5.070000171661377)
Descriptors: MW 355.45, ALogP 3.77, HBA 5, HBD 3, PSA 82.17, QED 0.38
Compound (SMILES): O=C(N/N=C/c1cccnc1)Nc1n[nH]c(=S)s1
InChIKey: UJIPSGBPLWMFPA-VZUCSPMQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human cloned carbonic anhydrase9 by CO2 hydration method
Measurement: Ki = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 280.34, ALogP 1.75, HBA 6, HBD 3, PSA 95.06, QED 0.45
Compound (SMILES): O=C(N/N=C/c1ccco1)Nc1n[nH]c(=S)s1
InChIKey: IABTUCFZAWJELB-RUDMXATFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human cloned carbonic anhydrase9 by CO2 hydration method
Measurement: Ki = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 269.31, ALogP 1.95, HBA 6, HBD 3, PSA 95.31, QED 0.45
Compound (SMILES): CC(C)C/C=N/NC(=O)Nc1n[nH]c(=S)s1
InChIKey: PINOROQDJJEYIM-RUDMXATFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Compound was evaluated for the inhibition of dTMP synthetase with respect to dUMP.
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 259.36, ALogP 2.35, HBA 5, HBD 3, PSA 82.17, QED 0.44
Compound (SMILES): O=C(N/N=C1\C(=O)Nc2ccccc21)Nc1n[nH]c(=S)s1
InChIKey: RNMWXHQLUATZEX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human cloned carbonic anhydrase9 by CO2 hydration method
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 320.36, ALogP 1.68, HBA 6, HBD 4, PSA 111.27, QED 0.5
Compound (SMILES): O=C(N/N=C1\C(=O)Nc2ccc(Br)cc21)Nc1n[nH]c(=S)s1
InChIKey: QWOSHSULVITANU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human cloned carbonic anhydrase9 by CO2 hydration method
Measurement: Ki = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 399.26, ALogP 2.44, HBA 6, HBD 4, PSA 111.27, QED 0.46
Compound (SMILES): O=C(N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21)Nc1n[nH]c(=S)s1
InChIKey: GGKRHRIXTQNXAZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human cloned carbonic anhydrase9 by CO2 hydration method
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 365.36, ALogP 1.59, HBA 8, HBD 4, PSA 154.41, QED 0.37
Compound (SMILES): Cc1ccc2cccc(SCC(=O)N3CCOCC3)c2n1
InChIKey: LNLGZDQNKQAKRB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.4, ALogP 2.49, HBA 4, HBD 0, PSA 42.43, QED 0.82
Compound (SMILES): Cc1ccc(SCC(=O)N2CCOCC2)cc1
InChIKey: ZTALQRPWNSLNHJ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 251.35, ALogP 1.95, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)N1CCOCC1
InChIKey: DCTFZTBAZMXMFI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 271.77, ALogP 2.29, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): O=C(O)c1ccccc1SCC(=O)N1CCOCC1
InChIKey: BPCHMUBDRHYFIM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 281.33, ALogP 1.34, HBA 4, HBD 1, PSA 66.84, QED 0.84
Compound (SMILES): Cc1ccc(SCC(=O)N2CC(C)OC(C)C2)cc1
InChIKey: LDLGJKBWGNYPLQ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd > 4000000 nM (pChEMBL 2.3980000019073486)
Descriptors: MW 279.41, ALogP 2.72, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COc1ccc(OCC(=O)N2CCOCC2)cc1
InChIKey: DLBMNRYKMGJMGK-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 357000 nM (pChEMBL 3.450000047683716)
Descriptors: MW 251.28, ALogP 0.93, HBA 4, HBD 0, PSA 48, QED 0.8
Compound (SMILES): O=C(Nc1ccc(OCC(=O)N2CCOCC2)cc1)c1ccccc1F
InChIKey: CCRCAQOWXNGHOY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.37, ALogP 2.32, HBA 4, HBD 1, PSA 67.87, QED 0.89
Compound (SMILES): O=C(Nc1ccc(OCC(=O)N2CCOCC2)cc1)c1ccccc1Cl
InChIKey: INMOAYLOWZZRMG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.82, ALogP 2.83, HBA 4, HBD 1, PSA 67.87, QED 0.87
Compound (SMILES): O=C(O)CCCCCN1C(=O)C(C2C(=O)N(Cc3ccc(F)cc3)c3ccccc32)SC1=S
InChIKey: SNAJDYQXEQRHSJ-UHFFFAOYSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Ovis aries
UniProt: Q29495
Assay: Inhibition of ovine AANAT by TLC-based radioactive assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 486.59, ALogP 4.33, HBA 5, HBD 1, PSA 77.92, QED 0.42
Compound (SMILES): CC(=O)N1C(=O)C(C2SC(=S)N(CCCCCC(=O)O)C2=O)c2ccccc21
InChIKey: SMZWJXJAYLXFGX-UHFFFAOYSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Ovis aries
UniProt: Q29495
Assay: Inhibition of ovine AANAT by TLC-based radioactive assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 420.51, ALogP 2.54, HBA 6, HBD 1, PSA 94.99, QED 0.53
Compound (SMILES): Cc1ccc(-c2ccc(OCC(=O)N3CCOCC3)cc2)cc1
InChIKey: ZVVXZCOLSNAVEP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.38, ALogP 2.9, HBA 3, HBD 0, PSA 38.77, QED 0.87
Compound (SMILES): Cc1ccc(OCC(=O)N2CCOCC2)cc1C
InChIKey: GLZIDKKPKNREPI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 249.31, ALogP 1.54, HBA 3, HBD 0, PSA 38.77, QED 0.82
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(N)cc2)CC3)cc1
InChIKey: OGVWKHPUKXDHAB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 402.38, ALogP 3.68, HBA 5, HBD 1, PSA 73.38, QED 0.68
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(NC(C)=O)cc2)CC3)cc1
InChIKey: IOBGUEKYOXMMMZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 444.41, ALogP 4.06, HBA 5, HBD 1, PSA 76.46, QED 0.66
Compound (SMILES): CNc1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccc(OC)cc4)c3C2=O)cc1
InChIKey: LRJGICFBUGSISP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 416.4, ALogP 4.14, HBA 5, HBD 1, PSA 59.39, QED 0.69
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(N(C)C(C)=O)cc2)CC3)cc1
InChIKey: JEEDSFZNOOUNBM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 458.44, ALogP 4.09, HBA 5, HBD 0, PSA 67.67, QED 0.59
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(N(C)C)cc2)CC3)cc1
InChIKey: OJHOOIOSDPIZFU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 430.43, ALogP 4.17, HBA 5, HBD 0, PSA 50.6, QED 0.62
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(N4CCCCC4)cc2)CC3)cc1
InChIKey: OALCVKVJNNZBEH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 470.5, ALogP 5.09, HBA 5, HBD 0, PSA 50.6, QED 0.53
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1
InChIKey: ADVBFHLRMYDWJH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 484.48, ALogP 4.62, HBA 5, HBD 0, PSA 67.67, QED 0.54
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(N4CCCCCC4=O)cc2)CC3)cc1
InChIKey: XQRZFLUPOAPZLV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 498.51, ALogP 5.01, HBA 5, HBD 0, PSA 67.67, QED 0.51
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N(C)C(C)=O)cc2)CC3)cc1
InChIKey: FDHXDGIWUSXLEQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 433.47, ALogP 2.17, HBA 6, HBD 1, PSA 110.76, QED 0.66
Compound (SMILES): CCOc1ccc(OCC(=O)N2CCOCC2)cc1
InChIKey: GDJNQCRCAFHDLJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 265.31, ALogP 1.32, HBA 4, HBD 0, PSA 48, QED 0.81
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCOCC3)cc2)cc1
InChIKey: BTDKTUBPVBEYGA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 390.46, ALogP 2.03, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=S)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: XXAJNKNWDIGHGD-IZZDOVSWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 353.49, ALogP 5.21, HBA 3, HBD 1, PSA 30.49, QED 0.61
Compound (SMILES): O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1ccc(Cl)cc1
InChIKey: OIKBKPMWVRBXOV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.85, ALogP 4.45, HBA 5, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): N#Cc1ccccc1Cn1c(-c2cscn2)nc2ccccc21
InChIKey: ZJPPZLOGRKAZHT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.39, ALogP 4.08, HBA 5, HBD 0, PSA 54.5, QED 0.57
Compound (SMILES): CC(=O)Nc1cc2c(O)c(/N=N/c3ccc(S(N)(=O)=O)cc3)c(S(=O)(=O)O)cc2cc1S(=O)(=O)O
InChIKey: RALNLQYPLYWQRT-QURGRASLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned full length carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 544.55, ALogP 2.06, HBA 10, HBD 5, PSA 242.95, QED 0.22
Compound (SMILES): Fc1ccc(Cn2c(-c3cscn3)nc3ccccc32)c(Cl)c1
InChIKey: QXUWSKAPXVQYOC-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd > 4000000 nM (pChEMBL 2.3980000019073486)
Descriptors: MW 343.81, ALogP 5, HBA 4, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): Nc1nc(-c2nc3ccccc3[nH]2)cs1
InChIKey: QNFRWSFKMIBEFK-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 216.27, ALogP 2.27, HBA 4, HBD 2, PSA 67.59, QED 0.66
Compound (SMILES): Brc1ccccc1Cn1c(-c2cscn2)nc2ccccc21
InChIKey: FVJPKLSAOOKJNU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.27, ALogP 4.97, HBA 4, HBD 0, PSA 30.71, QED 0.51
Compound (SMILES): CSc1ccccc1NC(=O)Cn1c(-c2cscn2)nc2ccccc21
InChIKey: MKXADKWNFKWNQP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.5, ALogP 4.52, HBA 6, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): CC(=O)c1cccc(NS(=O)(=O)N2CCCCC2)c1
InChIKey: YXKBCWWBQVEINW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.37, ALogP 2.03, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)N1CCCCC1)oc1ccccc12
InChIKey: VYVDAYMGVDTUOF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.44, ALogP 3.74, HBA 4, HBD 1, PSA 71.78, QED 0.77
Compound (SMILES): Cc1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1
InChIKey: ZNNCXSVPJQOPBZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 287.41, ALogP 5.2, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): COc1ccc(NCc2ccccc2)cc1
InChIKey: LIJJGMDKVVOEFT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 213.28, ALogP 3.31, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): COc1ccc(NC(C)c2ccccc2)cc1
InChIKey: QKBUMGWVDNFABU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 227.31, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): Cc1ccc(NCc2ccccc2)cc1
InChIKey: KEVOWRWHMCBERP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 197.28, ALogP 3.61, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): c1ccc(CNc2ccccn2)cc1
InChIKey: WYHXNQXDQQMTQI-UHFFFAOYSA-N
Target: Gastrotropin (SINGLE PROTEIN), Homo sapiens
UniProt: P51161
Assay: Binding affinity to recombinant human N-terminal His6 and Avi-tagged FABP6 expressed in Escherichia coli NEB cells by surface plasmon resonance method
Measurement: Kd = 300000 nM (pChEMBL 3.5199999809265137)
Descriptors: MW 184.24, ALogP 2.69, HBA 2, HBD 1, PSA 24.92, QED 0.79
Compound (SMILES): O=C(CO/N=C/c1cccc([N+](=O)[O-])c1)Nc1nc2ccccc2s1
InChIKey: PYQXVPUBSSDVCT-RQZCQDPDSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli enoyl-ACP reductase FabI
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 356.36, ALogP 3.19, HBA 7, HBD 1, PSA 106.72, QED 0.41
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)Nc1nc2ccccc2s1
InChIKey: DETOLMLOYLGMIB-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae KU197 FabK
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 340.43, ALogP 3.9, HBA 5, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)NCc1nc2ccccc2s1
InChIKey: ZFULTPFZJGEELB-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli enoyl-ACP reductase FabI
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 354.46, ALogP 3.58, HBA 5, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): O=C(Nc1nc2ccccc2s1)OCc1nc2ccccc2[nH]1
InChIKey: BCJQBEVYTSNOFA-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae KU197 FabK
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 324.37, ALogP 3.92, HBA 5, HBD 2, PSA 79.9, QED 0.6
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)Nc1nc2ccccc2s1
InChIKey: LAYDDMGCESDLDU-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli enoyl-ACP reductase FabI
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 323.38, ALogP 3.49, HBA 4, HBD 3, PSA 82.7, QED 0.54
Compound (SMILES): COc1cccc2sc(NC(=O)NCc3nc4ccccc4[nH]3)nc12
InChIKey: KYNCQJBRKHRSIX-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae KU197 FabK
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 353.41, ALogP 3.5, HBA 5, HBD 3, PSA 91.93, QED 0.52
Compound (SMILES): COc1ccc2sc(NC(=O)NCc3nc4ccccc4[nH]3)nc2c1
InChIKey: TYBRGTOCRZCDLR-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae KU197 FabK
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 353.41, ALogP 3.5, HBA 5, HBD 3, PSA 91.93, QED 0.52
Compound (SMILES): COc1ccc2nc(NC(=O)NCc3nc4ccccc4[nH]3)sc2c1
InChIKey: BRTBLQKMUVXCPU-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli enoyl-ACP reductase FabI
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 353.41, ALogP 3.5, HBA 5, HBD 3, PSA 91.93, QED 0.52