lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C=C/CN(Cc1ccc2nc(C)n(C)c(=O)c2c1)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: UHJUHNDNYNZSKZ-SNAWJCMRSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 467.57, ALogP 4.15, HBA 6, HBD 1, PSA 80.12, QED 0.39
Compound (SMILES): C#CCCN(Cc1ccc2nc(C)n(C)c(=O)c2c1)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: HHBMXIINDKSLMT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 465.56, ALogP 3.6, HBA 6, HBD 1, PSA 80.12, QED 0.4
Compound (SMILES): Cc1nc2ccc(CN(CC3CC3)c3ccc(C(=O)NCc4cccnc4)cc3)cc2c(=O)n1C
InChIKey: OAFOKIZUJKLSIM-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 467.57, ALogP 3.98, HBA 6, HBD 1, PSA 80.12, QED 0.42
Compound (SMILES): Cc1nc2ccc(CN(C(=O)C3CC3)c3ccc(C(=O)NCc4cccnc4)cc3)cc2c(=O)n1C
InChIKey: RRQXCHMTVWLABU-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.56, ALogP 3.51, HBA 6, HBD 1, PSA 97.19, QED 0.44
Compound (SMILES): CC(C)=CC(=O)N(Cc1ccc2nc(C)n(C)c(=O)c2c1)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: AHTJSJNGHFIONK-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.58, ALogP 4.07, HBA 6, HBD 1, PSA 97.19, QED 0.39
Compound (SMILES): Cn1cnc2cc(Cl)c(C(=O)Nc3ccc(C(=O)NCc4cccnc4)cc3)cc2c1=O
InChIKey: ZHGOKKKKRAMWIA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 447.88, ALogP 3.16, HBA 6, HBD 2, PSA 105.98, QED 0.49
Compound (SMILES): Cn1cnc2cc(Cl)c(NCc3ccc(C(=O)NCc4cccnc4)cc3)cc2c1=O
InChIKey: IXNDCZWIQYIAQN-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 433.9, ALogP 3.52, HBA 6, HBD 2, PSA 88.91, QED 0.49
Compound (SMILES): C#CCN(Cc1cc2c(=O)n(C)c(CO)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: LYLSVBJJUVIZMD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 501.97, ALogP 3.04, HBA 7, HBD 2, PSA 100.35, QED 0.36
Compound (SMILES): C#CCN(Cc1cc2c(=O)n(C)c(CN3CCN(CCCN)CC3)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: PUTXDNZNQHTEGH-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 627.19, ALogP 3.02, HBA 9, HBD 2, PSA 112.62, QED 0.23
Compound (SMILES): CC(C)=CCN(Cc1cc2c(=O)n(C)nnc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: MSZUZUSMRFTNMO-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 503.01, ALogP 4.28, HBA 7, HBD 1, PSA 93.01, QED 0.36
Compound (SMILES): Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: LVKDQYGWLRMZCF-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 406.47, ALogP 2.62, HBA 6, HBD 4, PSA 129.55, QED 0.4
Compound (SMILES): Cc1c(Sc2ccc(C(=O)NCc3cccnc3)cc2)[nH]c2nc(N)nc(N)c12
InChIKey: SDAPSOQAKNSTLB-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 405.49, ALogP 2.91, HBA 7, HBD 4, PSA 135.6, QED 0.4
Compound (SMILES): Cc1c(Sc2ccc(C(=O)NCCc3cccnc3)cc2)[nH]c2nc(N)nc(N)c12
InChIKey: YOXUCKSEOXPTRT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 419.51, ALogP 2.95, HBA 7, HBD 4, PSA 135.6, QED 0.38
Compound (SMILES): C#CCN(Cc1coc2nc(N)nc(N)c12)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: VVCIVKBXTMYDPD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.47, ALogP 2.35, HBA 8, HBD 3, PSA 136.19, QED 0.38
Compound (SMILES): Nc1nc(N)c2c(CCc3ccc(C(=O)NCc4cccnc4)cc3)c[nH]c2n1
InChIKey: QCFHIVGPBSYQOI-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 387.45, ALogP 2.23, HBA 6, HBD 4, PSA 135.6, QED 0.4
Compound (SMILES): Cc1nc2c(c(=O)[nH]1)CN(C(=O)Nc1ccc(C(=O)NCc3cccnc3)cc1)CC2
InChIKey: AEQRPWFVQRXOHE-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 418.46, ALogP 1.99, HBA 5, HBD 3, PSA 120.08, QED 0.6
Compound (SMILES): Cc1nc2c(c(=O)[nH]1)CN(C(=O)c1ccc(C(=O)NCc3cccnc3)cc1)CC2
InChIKey: ABHOCMMLPGQSBW-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 403.44, ALogP 1.6, HBA 5, HBD 2, PSA 108.05, QED 0.69
Compound (SMILES): C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1Br)c1ccc(C(=O)NCc2ccccn2)cc1
InChIKey: QEIHOVQVUMYMLQ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 516.4, ALogP 3.96, HBA 5, HBD 2, PSA 90.98, QED 0.36
Compound (SMILES): C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1Br)c1ccc(C(=O)NCc2ccncc2)cc1
InChIKey: DONJWIQZEICRGJ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 516.4, ALogP 3.96, HBA 5, HBD 2, PSA 90.98, QED 0.36
Compound (SMILES): Clc1ccc2c(c1)Nc1ccccc1O2
InChIKey: ZLPPJJZCOCPXDE-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Time dependent inhibition of recombinant Trypanosoma brucei trypanothione reductase preincubated with protein for 10 to 180 mins followed by NADPH, trypanothione disulphide addition
Measurement: IC50 = 69200 nM (pChEMBL 4.159999847412109)
Descriptors: MW 217.66, ALogP 4.19, HBA 2, HBD 1, PSA 21.26, QED 0.61
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12
InChIKey: DNYBIOICMDTDAP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.54, ALogP 4.4, HBA 6, HBD 3, PSA 80.27, QED 0.43
Compound (SMILES): C#CCN(Cc1cc2c(=O)n(C)c(C)nc2cc1Cl)c1ccc(C(=O)NCc2nc3ccccc3[nH]2)cc1
InChIKey: XURQMQBJUAFURJ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 525.01, ALogP 4.34, HBA 6, HBD 2, PSA 95.91, QED 0.31
Compound (SMILES): C#CCN(Cc1cc2c(=O)n(C)c(C)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: ZYNMBYKLXSYMRF-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 485.98, ALogP 3.86, HBA 6, HBD 1, PSA 80.12, QED 0.4
Compound (SMILES): CC(C)=CCN(Cc1cc2c(=O)n(C)c(C)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: CZBNVFHQYYZDHR-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 516.05, ALogP 5.19, HBA 6, HBD 1, PSA 80.12, QED 0.33
Compound (SMILES): CC(C)=CCN(Cc1cc2c(=O)n(C)c(C)nc2cc1Cl)c1ccc(C(=O)NCc2nc3ccccc3[nH]2)cc1
InChIKey: PXNMRIVQHUBGJW-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 555.08, ALogP 5.67, HBA 6, HBD 2, PSA 95.91, QED 0.24
Compound (SMILES): C#CCN(Cc1ccc2nc(C)n(C)c(=O)c2c1)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: BBGIRUXEOIGNKP-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 451.53, ALogP 3.21, HBA 6, HBD 1, PSA 80.12, QED 0.44
Compound (SMILES): C#CCN(Cc1ccc2nc(C)n(C)c(=O)c2c1)c1ccc(C(=O)NCc2nc3ccccc3[nH]2)cc1
InChIKey: RTXIYUXAMFFHRD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 490.57, ALogP 3.69, HBA 6, HBD 2, PSA 95.91, QED 0.34
Compound (SMILES): C#CCN(Cc1ccc2nc(C)n(C)c(=O)c2c1)c1ccc(C(=O)NCC2CCCNC2)cc1
InChIKey: SWIHZHPUDOBQDF-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.58, ALogP 2.61, HBA 6, HBD 2, PSA 79.26, QED 0.53
Compound (SMILES): C#CCN(Cc1ccc2nc(C)n(C)c(=O)c2c1)c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIKey: XESMSQUQONXHHJ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 494.55, ALogP 3.54, HBA 7, HBD 1, PSA 85.69, QED 0.4
Compound (SMILES): C#CCN(Cc1ccc2nc(C)n(C)c(=O)c2c1)c1ccc(C(=O)NCc2ccccc2F)cc1
InChIKey: PMJUFHFCRADLKD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 468.53, ALogP 3.95, HBA 5, HBD 1, PSA 67.23, QED 0.42
Compound (SMILES): C[C@H]1C/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(O)cc(O)c2C(=O)O1
InChIKey: PVEKMPNUMRVXDU-DWCLIQAISA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of NFkappa p65 isolated from nuclear extract of human HeLa cells by ELISA
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 348.35, ALogP 1.3, HBA 7, HBD 4, PSA 124.29, QED 0.52
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)[C@H](O)/C=C/C[C@H](C)OC2=O
InChIKey: BPOLRDGTYHVUAY-OURSJTMWSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of NFkappa p65 isolated from nuclear extract of human HeLa cells by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.39, ALogP 1.39, HBA 7, HBD 4, PSA 116.45, QED 0.44
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C/C[C@H](C)OC2=O
InChIKey: NEQZWEXWOFPKOT-ULSULSEOSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of NFkappa p65 isolated from nuclear extract of human HeLa cells by ELISA
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 362.38, ALogP 1.6, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)CCC[C@H](C)OC2=O
InChIKey: WFIUAGOQGGAREU-XZUJVHTDSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MAP2K1 (unknown origin)
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 364.39, ALogP 1.82, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): COc1cccc(C(=O)/C=C/c2ccccc2)c1
InChIKey: YBUUDNGHUKBXSG-ZHACJKMWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 238.29, ALogP 3.59, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): COc1ccc(OC)c(C(=O)/C=C/c2ccccc2)c1
InChIKey: RARUAFIUCIRDKS-CSKARUKUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in rat RBL1 cells
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 268.31, ALogP 3.6, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccccc1C(F)(F)F)c1ccccc1
InChIKey: NUNGHCGIWAQKCC-ZHACJKMWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in rat RBL1 cells
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 276.26, ALogP 4.6, HBA 1, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): COc1ccccc1C(=O)/C=C/c1ccccc1C(F)(F)F
InChIKey: BDZOPPCXQXPRKH-ZHACJKMWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.28, ALogP 4.61, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): COc1cccc(C(=O)/C=C/c2ccccc2C(F)(F)F)c1
InChIKey: UAHVTPOMQNJCJU-MDZDMXLPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.28, ALogP 4.61, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1
InChIKey: OEGOGTZGMYUYAH-BJMVGYQFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.28, ALogP 4.61, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): CC(=O)NCCc1c(-c2ccccc2)nc2ccc3c(n12)CCO3
InChIKey: FQRYBWONTMVVIG-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 321.38, ALogP 2.61, HBA 4, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): CC(=O)NCCn1c(-c2ccccc2)nc2ccc3c(c21)CCO3
InChIKey: HXDMLNXTKCXVJM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 321.38, ALogP 2.77, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): CC(=O)NCCc1c(-c2ccccc2)nn2ccc3c(c12)CCO3
InChIKey: ZUNXJARMQXSYKS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 0.082 nM (pChEMBL 10.09000015258789)
Descriptors: MW 321.38, ALogP 2.61, HBA 4, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): CC(=O)NCCc1c(C)nn2ccc3c(c12)CCO3
InChIKey: QFLFQDPFCMVEHV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 259.31, ALogP 1.26, HBA 4, HBD 1, PSA 55.63, QED 0.9
Compound (SMILES): CCC(=O)NCCc1c(C)nn2ccc3c(c12)CCO3
InChIKey: GIJVMVBEOMPBKW-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 0.083 nM (pChEMBL 10.079999923706055)
Descriptors: MW 273.34, ALogP 1.65, HBA 4, HBD 1, PSA 55.63, QED 0.92
Compound (SMILES): CCc1nn2ccc3c(c2c1CCNC(C)=O)CCO3
InChIKey: IZDHETWMKYCGAU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 273.34, ALogP 1.51, HBA 4, HBD 1, PSA 55.63, QED 0.92
Compound (SMILES): CCC(=O)NCCc1c(CC)nn2ccc3c(c12)CCO3
InChIKey: YADLGPNBFFIGRF-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 287.36, ALogP 1.9, HBA 4, HBD 1, PSA 55.63, QED 0.91
Compound (SMILES): CC(=O)NCCc1c(C2CC2)nn2ccc3c(c12)CCO3
InChIKey: RDQFXRPWPORRHK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 0.044 nM (pChEMBL 10.359999656677246)
Descriptors: MW 285.35, ALogP 1.83, HBA 4, HBD 1, PSA 55.63, QED 0.93
Compound (SMILES): CCC(=O)NCCc1c(C2CC2)nn2ccc3c(c12)CCO3
InChIKey: UDDSCLMAPHXJFI-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 299.37, ALogP 2.22, HBA 4, HBD 1, PSA 55.63, QED 0.92
Compound (SMILES): CC(=O)NCCc1c(C(F)(F)F)nn2ccc3c(c12)CCO3
InChIKey: PKOBNGSYRZCTGZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 313.28, ALogP 1.97, HBA 4, HBD 1, PSA 55.63, QED 0.94
Compound (SMILES): CCC(=O)NCCc1c(C(F)(F)F)nn2ccc3c(c12)CCO3
InChIKey: KMROLSWGHJXKLU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 327.31, ALogP 2.36, HBA 4, HBD 1, PSA 55.63, QED 0.94
Compound (SMILES): C=C(C)[C@H]1CCc2c(c(C)cc(O)c(=O)c2O)C1
InChIKey: XZCVMNQLRNHDOD-JTQLQIEISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of his6-tagged HIV1 HXB2 reverse transcriptase p66/p51 expressed in Escherichia coli assessed as substrate cleavage at polypurine tract by PAGE-based fluorescent imaging method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 246.31, ALogP 2.45, HBA 3, HBD 2, PSA 57.53, QED 0.75
Compound (SMILES): Cc1cc(O)c(=O)c(O)c2c1C[C@@H](C(C)(O)CN1CCCCC1)CC2
InChIKey: ZUDNUZLSSFQSMM-PVCZSOGJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of his6-tagged HIV1 HXB2 reverse transcriptase p66/p51 expressed in Escherichia coli assessed as substrate cleavage at polypurine tract by PAGE-based fluorescent imaging method
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 347.46, ALogP 2.11, HBA 5, HBD 3, PSA 81, QED 0.78
Compound (SMILES): Cc1cc(O)c(=O)c(O)c2c1C[C@@H](C(C)(O)Cn1ccnc1)CC2
InChIKey: XPGWSOZHNBXSAS-RSXQAXDFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of his6-tagged HIV1 HXB2 reverse transcriptase p66/p51 expressed in Escherichia coli assessed as substrate cleavage at polypurine tract by PAGE-based fluorescent imaging method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 330.38, ALogP 1.52, HBA 6, HBD 3, PSA 95.58, QED 0.79
Compound (SMILES): CCN(CC)CC(C)(O)[C@H]1CCc2c(c(C)cc(O)c(=O)c2O)C1
InChIKey: ZMTPAAHDZUSVGP-YTJLLHSVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of his6-tagged HIV1 HXB2 reverse transcriptase p66/p51 expressed in Escherichia coli assessed as substrate cleavage at polypurine tract by PAGE-based fluorescent imaging method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 335.44, ALogP 1.96, HBA 5, HBD 3, PSA 81, QED 0.77
Compound (SMILES): CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O
InChIKey: IAWGZKRQDHPFCZ-OBHGTAHRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in insect cells assessed as decrease in production of 5-HPETE and 5-HETE using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 20 mins in dark by ferric ion oxidation-xylenol orange method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 498.75, ALogP 7.8, HBA 3, HBD 1, PSA 63.6, QED 0.31
Compound (SMILES): COc1ccccc1C(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIKey: ONFFVLQFJTYEPI-ZHACJKMWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCAP cells assessed as decrease in prostate specific antigen mRNA level after 20 hrs by real time RT-PCR analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 283.28, ALogP 3.5, HBA 4, HBD 0, PSA 69.44, QED 0.36
Compound (SMILES): [BH3-]P(=O)(OP(=O)([O-])CP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)([O-])CP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: YPYSJXSDPVOGLO-XMQROHIXSA-J
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate after 15 mins by malachite green reagent method
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 908.25
Compound (SMILES): [BH3-]P(=O)(OP(=O)([O-])CP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O)OP(=O)([O-])CP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: YBRXUFLEHFYAPQ-BNCCPBNFSA-J
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate after 15 mins by malachite green reagent method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 876.25
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])CP(=O)([O-])OP(=O)([O-])CP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: WRUMZGJBPNGAOZ-ONEIZVEPSA-J
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate after 15 mins by malachite green reagent method
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 832.45, ALogP -2.22, HBA 23, HBD 10, PSA 415.51, QED 0.06
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])CP(=O)([O-])OP(=O)([O-])CP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)O1.[Na+].[Na+].[Na+].[Na+]
InChIKey: WQZKGNULCHOJTP-OUVOEGGQSA-J
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate after 15 mins by malachite green reagent method
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 800.45, ALogP -0.17, HBA 21, HBD 8, PSA 375.05, QED 0.08
Compound (SMILES): Cc1c(O)c(C)c2c(c1O)C(=O)C[C@@H](c1ccccc1O)O2
InChIKey: WOGYXYDORXIAGE-ZDUSSCGKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase activity in Influenza A virus (A/PR/8/34 (H1N1)) infected in MDCK cells using 4-MU-NANA as substrate pretreated for 30 mins followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 300.31, ALogP 3.13, HBA 5, HBD 3, PSA 86.99, QED 0.75
Compound (SMILES): OC[C@H]1O[C@H](OCCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: MLRIJUWUQTVDQE-DGTMBMJNSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by calorimetric assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 284.31, ALogP -0.95, HBA 6, HBD 4, PSA 99.38, QED 0.56
Compound (SMILES): OC[C@H]1O[C@H](OCCCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: QHNJVZUXAYIKTA-MRLBHPIUSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by calorimetric assay
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 298.33, ALogP -0.56, HBA 6, HBD 4, PSA 99.38, QED 0.53
Compound (SMILES): O=C([O-])c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)cc1.[Na+]
InChIKey: ANKKJQZHPLEHGC-DKNLRZDWSA-M
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli UT189 FimH in guinea pig red blood cells assessed as disaggregation of bacteria after 600 secs by aggregometry assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.81, ALogP 0.88, HBA 7, HBD 5, PSA 136.68, QED 0.49
Compound (SMILES): O=C([O-])c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc1.[Na+]
InChIKey: YVDVUAHYVCAUSU-DKNLRZDWSA-M
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli UT189 FimH in guinea pig red blood cells assessed as disaggregation of bacteria after 600 secs by aggregometry assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 376.36, ALogP 0.23, HBA 7, HBD 5, PSA 136.68, QED 0.5
Compound (SMILES): COC(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)cc1
InChIKey: UYZZOIIIXKXPFB-JGLNRKDHSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli UT189 FimH in guinea pig red blood cells assessed as disaggregation of bacteria after 600 secs by aggregometry assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 424.83, ALogP 0.97, HBA 8, HBD 4, PSA 125.68, QED 0.52
Compound (SMILES): COC(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2Cl)cc1
InChIKey: ZMJKGQUTBTUUJI-JGLNRKDHSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli UT189 FimH in guinea pig red blood cells assessed as disaggregation of bacteria after 600 secs by aggregometry assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 424.83, ALogP 0.97, HBA 8, HBD 4, PSA 125.68, QED 0.52
Compound (SMILES): O=C([O-])c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2Cl)cc1.[Na+]
InChIKey: BDIDVBMDCRPVJP-DKNLRZDWSA-M
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli UT189 FimH in guinea pig red blood cells assessed as disaggregation of bacteria after 600 secs by aggregometry assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 410.81, ALogP 0.88, HBA 7, HBD 5, PSA 136.68, QED 0.49
Compound (SMILES): COC(=O)c1ccc(-c2cc(Cl)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)cc1
InChIKey: LGMPJLJIHTWSMR-GFAJBQDWSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli UT189 FimH in guinea pig red blood cells assessed as disaggregation of bacteria after 600 secs by aggregometry assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 459.28, ALogP 1.63, HBA 8, HBD 4, PSA 125.68, QED 0.5
Compound (SMILES): COC(=O)c1ccc(-c2c(Cl)cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2Cl)cc1
InChIKey: PRHJCSVIPWVXNC-XMUPAAEVSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by calorimetric assay
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 459.28, ALogP 1.63, HBA 8, HBD 4, PSA 125.68, QED 0.5
Compound (SMILES): O=C([O-])c1ccc(-c2c(Cl)cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2Cl)cc1.[Na+]
InChIKey: STNLTYJQOOPOJB-GIGFFRAWSA-M
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by calorimetric assay
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 445.25, ALogP 1.54, HBA 7, HBD 5, PSA 136.68, QED 0.47
Compound (SMILES): O=C([O-])c1ccc(-c2cccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)cc1.[Na+]
InChIKey: UFKQXGBBRRLBIY-DKNLRZDWSA-M
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli UT189 FimH in guinea pig red blood cells assessed as disaggregation of bacteria after 600 secs by aggregometry assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 376.36, ALogP 0.23, HBA 7, HBD 5, PSA 136.68, QED 0.5
Compound (SMILES): COC(=O)c1ccc(-c2ccc(Cl)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)cc1
InChIKey: WDDBPKRIAIETTE-JGLNRKDHSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli UT189 FimH in guinea pig red blood cells assessed as disaggregation of bacteria after 600 secs by aggregometry assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 424.83, ALogP 0.97, HBA 8, HBD 4, PSA 125.68, QED 0.52
Compound (SMILES): O=C([O-])c1ccc(-c2ccc(Cl)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)cc1.[Na+]
InChIKey: TXYAXDPMWOQAPR-DKNLRZDWSA-M
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by calorimetric assay
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 410.81, ALogP 0.88, HBA 7, HBD 5, PSA 136.68, QED 0.49
Compound (SMILES): COc1cccc2nc3ccccc3nc12
InChIKey: ZYDGCYWJDWIJCS-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation
Measurement: IC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 210.24, ALogP 2.79, HBA 3, HBD 0, PSA 35.01, QED 0.58
Compound (SMILES): COc1c(Br)ccc2nc3ccccc3nc12
InChIKey: GRULYNODWCZUJS-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 289.13, ALogP 3.55, HBA 3, HBD 0, PSA 35.01, QED 0.64
Compound (SMILES): COc1c(Br)cc(Br)c2nc3ccccc3nc12
InChIKey: MVQCVSKTSHOOMU-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 368.03, ALogP 4.32, HBA 3, HBD 0, PSA 35.01, QED 0.6
Compound (SMILES): COc1ccc(Br)c2nc3ccccc3nc12
InChIKey: BTPLLEQWBPUCQB-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation
Measurement: IC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 289.13, ALogP 3.55, HBA 3, HBD 0, PSA 35.01, QED 0.64
Compound (SMILES): Oc1ccc(Br)c2nc3ccccc3nc12
InChIKey: GSFRBXWGQZHKRU-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 275.11, ALogP 3.25, HBA 3, HBD 1, PSA 46.01, QED 0.64
Compound (SMILES): COc1cc(Br)cc2nc3ccccc3nc12
InChIKey: NBYICNJIRHYVFV-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 289.13, ALogP 3.55, HBA 3, HBD 0, PSA 35.01, QED 0.64
Compound (SMILES): COc1cc(Br)c(Br)c2nc3ccccc3nc12
InChIKey: RHDCTWTUJSDZCE-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 368.03, ALogP 4.32, HBA 3, HBD 0, PSA 35.01, QED 0.6
Compound (SMILES): C/C(=C\CCc1ccoc1)C[C@H](O)C[C@@H](C)CCCc1ccoc1
InChIKey: SFDYMPBPKHWFDV-MQPQBDNESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 330.47, ALogP 5.55, HBA 3, HBD 1, PSA 46.51, QED 0.55
Compound (SMILES): CN1CCc2cc(Sc3ccccc3)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: SHNWMDWBZSVNSQ-FSRHSHDFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat D2 dopamine receptor expressed in CHOK1 cells after 90 mins by liquid scintillation counter scintillation counter
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 375.49, ALogP 5, HBA 4, HBD 2, PSA 43.7, QED 0.62
Compound (SMILES): CN1CCc2cc(SCCC(=O)O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: NPMZKCWNYFCFDT-XFULWGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat D2 dopamine receptor expressed in CHOK1 cells after 90 mins by liquid scintillation counter scintillation counter
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 371.46, ALogP 3.42, HBA 5, HBD 3, PSA 81, QED 0.56
Compound (SMILES): CN1CCc2c3c(cc4c2[C@H]1Cc1ccc(O)c(O)c1-4)SCCC3=O.Cl
InChIKey: GMYKTVHNWLIJSX-BTQNPOSSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat D2 dopamine receptor expressed in CHOK1 cells after 90 mins by liquid scintillation counter scintillation counter
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 353.44, ALogP 3.53, HBA 5, HBD 2, PSA 60.77, QED 0.71
Compound (SMILES): Cc1cc(O)c(=O)c(O)c2c1C[C@@H](C(C)(O)CNCc1ccccc1F)CC2
InChIKey: UHJRXNLZTJGLSU-UEDXYCIISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of his6-tagged HIV1 HXB2 reverse transcriptase p66/p51 expressed in Escherichia coli assessed as substrate cleavage at polypurine tract by PAGE-based fluorescent imaging method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 387.45, ALogP 2.55, HBA 5, HBD 4, PSA 89.79, QED 0.63
Compound (SMILES): Cc1cc(O)c(=O)c(O)c2c1C[C@@H](C(C)(O)CNc1ccccc1)CC2
InChIKey: DKMGQTRCRUANGA-YXWRBFHGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of his6-tagged HIV1 HXB2 reverse transcriptase p66/p51 expressed in Escherichia coli assessed as substrate cleavage at polypurine tract by PAGE-based fluorescent imaging method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 355.43, ALogP 2.73, HBA 5, HBD 4, PSA 89.79, QED 0.68
Compound (SMILES): CCSCC(C)(O)[C@H]1CCc2c(c(C)cc(O)c(=O)c2O)C1
InChIKey: ZEMCFKKDGRYFGS-PIJUOJQZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of his6-tagged HIV1 HXB2 reverse transcriptase p66/p51 expressed in Escherichia coli assessed as substrate cleavage at polypurine tract by PAGE-based fluorescent imaging method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 324.44, ALogP 2.38, HBA 5, HBD 3, PSA 77.76, QED 0.79
Compound (SMILES): Cc1cc(O)c(=O)c(O)c2c1C[C@@H](C(C)(O)CSc1ccccc1)CC2
InChIKey: NRJKALHVLBENIW-YXWRBFHGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of his6-tagged HIV1 HXB2 reverse transcriptase p66/p51 expressed in Escherichia coli assessed as substrate cleavage at polypurine tract by PAGE-based fluorescent imaging method
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 372.49, ALogP 3.41, HBA 5, HBD 3, PSA 77.76, QED 0.72
Compound (SMILES): Cc1cc(O)c(=O)c(O)c2c1C[C@@H](C(C)(O)CSCc1ccccc1)CC2
InChIKey: GUKLCVLSGDVQDV-CISYCMJJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of his6-tagged HIV1 HXB2 reverse transcriptase p66/p51 expressed in Escherichia coli assessed as substrate cleavage at polypurine tract by PAGE-based fluorescent imaging method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 386.51, ALogP 3.56, HBA 5, HBD 3, PSA 77.76, QED 0.73
Compound (SMILES): CCS(=O)(=O)CC(C)(O)[C@H]1CCc2c(c(C)cc(O)c(=O)c2O)C1
InChIKey: MRIRABWUVLLOBQ-PIJUOJQZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of his6-tagged HIV1 HXB2 reverse transcriptase p66/p51 expressed in Escherichia coli assessed as substrate cleavage at polypurine tract by PAGE-based fluorescent imaging method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 356.44, ALogP 1.06, HBA 6, HBD 3, PSA 111.9, QED 0.74
Compound (SMILES): Cc1cc(O)c(=O)c(O)c2c1C[C@@H](C(C)(O)C[S+]([O-])c1ccccc1)CC2
InChIKey: JRNBDAVSAUMCRT-UEMDOVNJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of his6-tagged HIV1 HXB2 reverse transcriptase p66/p51 expressed in Escherichia coli assessed as substrate cleavage at polypurine tract by PAGE-based fluorescent imaging method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 388.49, ALogP 2.43, HBA 5, HBD 3, PSA 100.82, QED 0.7
Compound (SMILES): Cc1cc(O)c(=O)c(O)c2c1C[C@@H](C(C)(O)CS(=O)(=O)c1ccccc1)CC2
InChIKey: LZTDORCVXUJSHY-YXWRBFHGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of his6-tagged HIV1 HXB2 reverse transcriptase p66/p51 expressed in Escherichia coli assessed as substrate cleavage at polypurine tract by PAGE-based fluorescent imaging method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 404.48, ALogP 2.1, HBA 6, HBD 3, PSA 111.9, QED 0.72
Compound (SMILES): CC(=O)Oc1cc(C)c2c(c(OC(C)=O)c1=O)CC[C@H](C(C)(O)CO)C2
InChIKey: WFEVWIWESLZGPV-YTJLLHSVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of his6-tagged HIV1 HXB2 reverse transcriptase p66/p51 expressed in Escherichia coli assessed as substrate cleavage at polypurine tract by PAGE-based fluorescent imaging method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 364.39, ALogP 1.05, HBA 7, HBD 2, PSA 110.13, QED 0.77
Compound (SMILES): Cc1cc(O)c(=O)c(O)c2c1C[C@@H](C(C)O)CC2
InChIKey: MNXCDCDAUJZGSY-GKAPJAKFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of his6-tagged HIV1 HXB2 reverse transcriptase p66/p51 expressed in Escherichia coli assessed as substrate cleavage at polypurine tract by PAGE-based fluorescent imaging method
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 250.29, ALogP 1.25, HBA 4, HBD 3, PSA 77.76, QED 0.7
Compound (SMILES): Cc1cc(O)c(=O)c(O)c2c1C[C@@H](C(C)NCc1ccccc1)CC2
InChIKey: ZYWUDWYRRPZWTM-WMCAAGNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of his6-tagged HIV1 HXB2 reverse transcriptase p66/p51 expressed in Escherichia coli assessed as substrate cleavage at polypurine tract by PAGE-based fluorescent imaging method
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 339.44, ALogP 3.05, HBA 4, HBD 3, PSA 69.56, QED 0.8
Compound (SMILES): Oc1cc(Br)c(Br)c2nc3ccccc3nc12
InChIKey: XDGQFLAUZQHCFX-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 354, ALogP 4.01, HBA 3, HBD 1, PSA 46.01, QED 0.62
Compound (SMILES): Cc1cc2nc3ccccc3nc2cc1C
InChIKey: AXTJIDAKPWEJCR-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 208.26, ALogP 3.4, HBA 2, HBD 0, PSA 25.78, QED 0.53
Compound (SMILES): Cc1cc(Br)cc2nc3ccccc3nc12
InChIKey: GLEJNKZUJXQPDR-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 273.13, ALogP 3.85, HBA 2, HBD 0, PSA 25.78, QED 0.58
Compound (SMILES): Brc1cc(Br)c2nc3ccccc3nc2c1
InChIKey: PAOXQESFUFUCPV-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 338, ALogP 4.31, HBA 2, HBD 0, PSA 25.78, QED 0.57