lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCS[C@@H]1CCCCC1C(=O)CCCc1c[nH]c2ccccc12
InChIKey: KLTMCAHVSNZBRV-SCLCGYTRSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Ovis aries
UniProt: Q29495
Assay: Inhibition of serotonin N-acetyl-transferase
Measurement: Ki = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 1034.91
Compound (SMILES): Cc1cc(CNC(=N)/N=C(/N)S)c(C)cc1CNC(=N)CC(=N)S
InChIKey: ZYYUJOQYDCDOIK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli Dihydrofolate reductase in presence of 30 uM Dihydrofolate reductase
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 365.53, ALogP 1.94, HBA 3, HBD 8, PSA 133.99, QED 0.22
Compound (SMILES): CC(C)(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O
InChIKey: MUPQZWGSBCWCAV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 225.29, ALogP 1.52, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCCP(=O)(O)C(=O)O
InChIKey: SFEHHYFEEGGICV-QKXOVSGLSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity measured against rat squalene synthase(SQS) enzyme
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 342.42, ALogP 6.13, HBA 2, HBD 2, PSA 74.6, QED 0.27
Compound (SMILES): CCCCNC1N[C@@H](CO)C(O)[C@@H](O)[C@@H](CO)N1.O=C(O)C(F)(F)F
InChIKey: OOTOSDGHYXSFOS-BSQJROMVSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: In vitro inhibition of alpha-L-fucosidase isolated from bovine kidney.
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 263.34, ALogP -2.7, HBA 7, HBD 7, PSA 117.01, QED 0.26
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCOP(=O)(O)C(=O)O
InChIKey: WRFUTYXFOCGGSP-NCZFFCEISA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity measured against rat squalene synthase(SQS) enzyme
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 344.39, ALogP 5.68, HBA 3, HBD 2, PSA 83.83, QED 0.29
Compound (SMILES): O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WNBYTJKDDLUPCV-KQYNXXCUSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Agonist activity at human P2X1R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 526.61, ALogP -0.56, HBA 13, HBD 6, PSA 253.11, QED 0.19
Compound (SMILES): O=C(O)c1ccc2ccccc2n1
InChIKey: LOAUVZALPPNFOQ-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin)
Measurement: IC50 = 53600 nM (pChEMBL 4.269999980926514)
Descriptors: MW 173.17, ALogP 1.93, HBA 2, HBD 1, PSA 50.19, QED 0.72
Compound (SMILES): NCCCCC(S)C(=O)NCC(=O)N1[C@@H](c2ccccc2)CC[C@H]1C(=O)O
InChIKey: SXPUZDXLVGBRTH-YSPPHNQVSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of neutral endopeptidase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 393.51, ALogP 1.35, HBA 5, HBD 4, PSA 112.73, QED 0.37
Compound (SMILES): CCCCCCC(N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)OC)C(=O)O
InChIKey: HYOIXDQZRRYZMK-MCSJAMFESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 604.79, ALogP 2.24, HBA 7, HBD 6, PSA 198.23, QED 0.05
Compound (SMILES): N[C@@H](CCCNC(=O)CP(=O)(O)O)C(=O)O
InChIKey: FCIHAQFHXJOLIF-YFKPBYRVSA-N
Target: Ornithine transcarbamylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00480
Assay: Binding affinity against ornithine transcarbamoylase (OTC) produced by Streptococcus faecalis The buffer taken for this study is 50 mM Tris.HCl, 0.5 mM EDTA at pH 8.0.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 254.18, ALogP -1.53, HBA 4, HBD 5, PSA 149.95, QED 0.27
Compound (SMILES): CCCCCCC(N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCc1ccccc1)C(=O)OC)C(=O)O
InChIKey: JTDLQABYTLWHGW-QCVPMONFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 652.84, ALogP 2.83, HBA 7, HBD 6, PSA 198.23, QED 0.05
Compound (SMILES): CCCCCCC(N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCC)C(=O)OC)C(=O)O
InChIKey: NFDGDKSWNHBFPY-MCSJAMFESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 604.79, ALogP 2.39, HBA 7, HBD 6, PSA 198.23, QED 0.05
Compound (SMILES): O=P(O)(O)OP(=O)(O)O
InChIKey: XPPKVPWEQAFLFU-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21
Measurement: Ki = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 177.97, ALogP -0.81, HBA 3, HBD 4, PSA 124.29, QED 0.41
Compound (SMILES): NCP(=O)(O)CP(=O)(O)O
InChIKey: SUGJRESONGYMNQ-UHFFFAOYSA-N
Target: Ornithine transcarbamylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00480
Assay: Binding affinity against ornithine transcarbamoylase (OTC) produced by Streptococcus faecalis The buffer taken for this study is 50 mM maleate, 0.5 mM EDTA at pH 6.0.
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 189.04, ALogP -0.69, HBA 3, HBD 4, PSA 120.85, QED 0.44
Compound (SMILES): CCCCCCC(N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)OC)C(=O)O
InChIKey: XRNHYCWNCWJTCZ-KYYDNFDVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 677.85, ALogP 2.92, HBA 7, HBD 7, PSA 214.02, QED 0.04
Compound (SMILES): CCCCCCC(N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)OC)C(=O)O
InChIKey: IJSCISRMHJAJIZ-CNFXVBRLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 619.76, ALogP 0.46, HBA 8, HBD 7, PSA 241.32, QED 0.04
Compound (SMILES): Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2N)c(=O)[nH]c1=O
InChIKey: KXDMCBPRFZBEMV-JXOAFFINSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Compound was tested for binding affinity against Mycobacterium tuberculosis thymidine monophosphate kinase
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 337.23, ALogP -2.46, HBA 8, HBD 5, PSA 177.1, QED 0.37
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1Br
InChIKey: LHLHVDBXXZVYJT-RRKCRQDMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Time-independent inhibition of thymidylate synthase from parenteral L1210 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 387.08, ALogP -0.94, HBA 7, HBD 4, PSA 151.08, QED 0.48
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1I
InChIKey: WXFYBFRZROJDLL-RRKCRQDMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Time-independent inhibition of thymidylate synthase from parenteral L1210 cells
Measurement: Ki = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 434.08, ALogP -1.1, HBA 7, HBD 4, PSA 151.08, QED 0.34
Compound (SMILES): Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](N)[C@H]2O)c(=O)[nH]c1=O
InChIKey: BOECYGFZFFYWPU-JXOAFFINSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Compound was tested for binding affinity against Mycobacterium tuberculosis thymidine monophosphate kinase
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 337.23, ALogP -2.46, HBA 8, HBD 5, PSA 177.1, QED 0.37
Compound (SMILES): Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2F)c(=O)[nH]c1=O
InChIKey: XJQFIHYTCPKUTK-JXOAFFINSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Compound was tested for binding affinity against Mycobacterium tuberculosis thymidine monophosphate kinase
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 340.2, ALogP -1.45, HBA 7, HBD 4, PSA 151.08, QED 0.49
Compound (SMILES): Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2Cl)c(=O)[nH]c1=O
InChIKey: ZSKDLXBFUZKPRR-JXOAFFINSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Compound was tested for binding affinity against Mycobacterium tuberculosis thymidine monophosphate kinase
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 356.66, ALogP -1.18, HBA 7, HBD 4, PSA 151.08, QED 0.39
Compound (SMILES): CCOP(=O)(O)N[C@H](C(=O)NC(Cc1ccc(OC)cc1)C(=O)NC)[C@@H](C)CC
InChIKey: AXYVPEUJFOLNRT-KAKCIXEOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Assayed against human skin fibroblast Collagenase using the spectrophotometric assay with the thiol ester substrate at pH 6.5.
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 429.45, ALogP 1.61, HBA 5, HBD 4, PSA 125.99, QED 0.37
Compound (SMILES): CCOP(=O)(O)N[C@H](C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC)[C@@H](C)CC
InChIKey: IHAZHCJWGLQJQS-VCMPKCBFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Assayed against human skin fibroblast Collagenase using the spectrophotometric assay with the thiol ester substrate at pH 6.5.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 438.47, ALogP 2.08, HBA 4, HBD 5, PSA 132.55, QED 0.34
Compound (SMILES): CCOP(=O)(O)N[C@H](C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NC)[C@@H](C)CC
InChIKey: SYJDNYDJYYTCSB-DGCGVQPYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Assayed against human skin fibroblast Collagenase using the spectrophotometric assay with the thiol ester substrate at pH 6.5.
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 505.55, ALogP 3.18, HBA 5, HBD 4, PSA 125.99, QED 0.29
Compound (SMILES): CCOC(=O)[C@@H](NC(=O)[C@@H]1[C@@H](O)[C@@H](O)CN1C(=O)CCCC(=O)O)[C@@H](C)O[C@@H]1O[C@@H](C)[C@@H](O)C(O)C1O
InChIKey: JWUPFDJCPMGAQJ-VQABQTKUSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibitory activity against Selectin E
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 536.53, ALogP -3.55, HBA 12, HBD 7, PSA 232.62, QED 0.13
Compound (SMILES): CCOC(=O)[C@@H](NC(=O)[C@H]1C[C@H](O)CN1C(=O)CCCC(=O)O)[C@@H](C)O[C@@H]1O[C@@H](C)[C@@H](O)C(O)C1O
InChIKey: COKKTSOFEKXYJR-SEVGULRTSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibitory activity against Selectin E
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 520.53, ALogP -2.52, HBA 11, HBD 6, PSA 212.39, QED 0.16
Compound (SMILES): CCOC(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CCCC(=O)O)[C@@H](C)O[C@H]1O[C@@H](C)[C@@H](O)C(O)C1O
InChIKey: COKKTSOFEKXYJR-DGJNGUBSSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibitory activity against Selectin E
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 520.53, ALogP -2.52, HBA 11, HBD 6, PSA 212.39, QED 0.16
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)c(C)c1)Oc1ccc(F)cc1-3.O=S(=O)(O)O
InChIKey: UKLASWHQPHIUAG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration for half-maximal activation of human progesterone receptor expressed in CV-1 cells
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 419.93, ALogP 7.54, HBA 2, HBD 1, PSA 21.26, QED 0.44
Compound (SMILES): CC(C)CNC(=O)P(=O)(O)O.NC1CCCCC1
InChIKey: JAOQWUBVSCNFML-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-1 was determined
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 280.31
Compound (SMILES): CC(C)CCNC(=O)P(=O)(O)O.NC1CCCCC1
InChIKey: SPZJLPXBRLFGFY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-1 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.33
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSCCCCCC(=O)N[C@@H](CCN)C(=O)N1)[C@@H](C)O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: IQSDTIOMNJCKRS-DGONOLKGSA-N
Target: Dolichyl-diphosphooligosaccharide--protein glycosyltransferase 48 kDa subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P39656
Assay: Inhibition of asparagine-linked glycosylation by oligosaccharyl transferase
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 617.77, ALogP -3.03, HBA 10, HBD 9, PSA 255.07, QED 0.11
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSCCCCCC(=O)N[C@@H](CCN)C(=O)N1)[C@@H](C)O)C(=O)N[C@H](C(=O)NCCCCc1ccccc1)[C@@H](C)O
InChIKey: CSAFWPHXHMAQMV-SLONIWEISA-N
Target: Dolichyl-diphosphooligosaccharide--protein glycosyltransferase 48 kDa subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P39656
Assay: Inhibition of asparagine-linked glycosylation by oligosaccharyl transferase
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 749.98, ALogP -0.38, HBA 10, HBD 9, PSA 241.08, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSCCCCCC(=O)N[C@@H](CCNc2ccc3ccccc3c2)C(=O)N1)[C@@H](C)O)C(=O)N[C@H](C(=O)NCCc1ccccc1)[C@@H](C)O
InChIKey: VYMAGLYPIAUDIG-GXMFKNHZSA-N
Target: Dolichyl-diphosphooligosaccharide--protein glycosyltransferase 48 kDa subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P39656
Assay: Inhibition of asparagine-linked glycosylation by oligosaccharyl transferase
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 848.08, ALogP 2.15, HBA 10, HBD 9, PSA 227.09, QED 0.1
Compound (SMILES): O=C(O)C1=C[C@@H](OP(=O)(O)O)[C@@H](O)CC1
InChIKey: AFCOESRWEAFCHQ-NTSWFWBYSA-N
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Compound was tested for inhibitory activity against EPSP(5-enolpyruvylshikimate 3-phosphate) synthase in Escherichia coli.
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 238.13, ALogP -0.37, HBA 4, HBD 4, PSA 124.29, QED 0.49
Compound (SMILES): O=C(O)c1cc(C(O)P(=O)(O)O)c[nH]1
InChIKey: FUIBIIXRDPUFOF-UHFFFAOYSA-N
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Compound was tested for inhibitory activity against EPSP(5-enolpyruvylshikimate 3-phosphate) synthase in Escherichia coli.
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 221.1, ALogP -0.12, HBA 3, HBD 5, PSA 130.85, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSCCCCCC(=O)N[C@@H](CCN)C(=O)N1)[C@@H](C)O)C(=O)N[C@H](C(=O)NCCc1ccccc1)[C@@H](C)O
InChIKey: YEIIKZDEJOPBOT-RDGKFROPSA-N
Target: Dolichyl-diphosphooligosaccharide--protein glycosyltransferase 48 kDa subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P39656
Assay: Inhibition of asparagine-linked glycosylation by oligosaccharyl transferase
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 721.92, ALogP -1.16, HBA 10, HBD 9, PSA 241.08, QED 0.11
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(O)c(O)c1
InChIKey: BTOQOGYPRARWDT-VIFPVBQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2-adrenergic receptor (unknown origin) expressed in HEK293T cells harboring GFP/Rluc2-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment incubated for 5 mins in presence of GSK2 and coelenterazine 400a by BRET assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 241.29, ALogP 0.84, HBA 5, HBD 4, PSA 81.95, QED 0.55
Compound (SMILES): NC[C@H](O)c1ccc(O)cc1
InChIKey: QHGUCRYDKWKLMG-QMMMGPOBSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 153.18, ALogP 0.38, HBA 3, HBD 3, PSA 66.48, QED 0.58
Compound (SMILES): CCNC[C@H](O)c1cccc(O)c1
InChIKey: SQVIAVUSQAWMKL-JTQLQIEISA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 181.24, ALogP 1.04, HBA 3, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): CC(C)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: LMOINURANNBYCM-NSHDSACASA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.6
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(O)cc1
InChIKey: ADUKCCWBEDSMEB-NSHDSACASA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 225.29, ALogP 1.13, HBA 4, HBD 3, PSA 61.72, QED 0.68
Compound (SMILES): CC(C)NC[C@H](O)c1ccc(O)c(O)c1
InChIKey: JWZZKOKVBUJMES-NSHDSACASA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P04274
Assay: Displacement of [125I](-)-iodopindolol from adrenergic beta2 receptor in Syrian hamster DDT1 MF2 cells
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CC(C)NC[C@H](O)c1ccc2ccccc2c1
InChIKey: HRSANNODOVBCST-HNNXBMFYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 229.32, ALogP 2.87, HBA 2, HBD 2, PSA 32.26, QED 0.84
Compound (SMILES): C=CCc1ccccc1OC[C@@H](O)CNC(C)C
InChIKey: PAZJSJFMUHDSTF-AWEZNQCLSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at beta2 adrenergic receptor (unknown origin) expressed in HEK293 cell assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 15 mins
Measurement: IC50 = 0.7244 nM (pChEMBL 9.140000343322754)
Descriptors: MW 249.35, ALogP 2.15, HBA 3, HBD 2, PSA 41.49, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(CN2CCCC[C@H](NC(=O)c3ccc(OP(=O)(O)O)cc3)C2=O)cc1
InChIKey: DYWKARYBKVIDMT-NRFANRHFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against SH2 domain of human p60 Src tyrosine kinase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 474.49, ALogP 3.77, HBA 4, HBD 3, PSA 116.17, QED 0.55
Compound (SMILES): O=C(N[C@H]1CSCCN(CCCc2ccccc2)C1=O)c1ccc(OP(=O)(O)O)cc1
InChIKey: VPJSDPAJWQWRCV-IBGZPJMESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against SH2 domain of human p60 Src tyrosine kinase
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 464.48, ALogP 2.46, HBA 5, HBD 3, PSA 116.17, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: LVZDQVATAQEMCX-NSOVKSMOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against SH2 domain of human p60 Src tyrosine kinase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 613.6, ALogP 4.33, HBA 4, HBD 4, PSA 136.04, QED 0.25
Compound (SMILES): C=C(C)C[C@]1(N)C[C@H](OC)[C@@H]2[C@H](CC)CC(C(=O)NCc3ccc(C(=N)N)cc3)N2C1=O.O=C(O)/C=C/C(=O)O
InChIKey: RBEVSYIOFKEOLC-RTPHOBEWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibitory activity against Thrombin
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 441.58, ALogP 1.66, HBA 5, HBD 4, PSA 134.53, QED 0.28
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)N[C@H]1CCCCN(CCCC2CCCCC2)C1=O
InChIKey: FFADFKAUBUZNPR-ZEQRLZLVSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against SH2 domain of human p60 Src tyrosine kinase
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 571.6, ALogP 3.82, HBA 4, HBD 4, PSA 136.04, QED 0.3
Compound (SMILES): N=C(N)Nc1ccc(Br)cc1
InChIKey: RNEXKKNNOIRYGI-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition against Urokinase-type plasminogen activator
Measurement: Ki = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 214.07, ALogP 1.75, HBA 1, HBD 3, PSA 61.9, QED 0.49
Compound (SMILES): N=C(N)Nc1ccc(F)cc1
InChIKey: STTLMODNENPLQQ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition against Urokinase-type plasminogen activator
Measurement: Ki = 72400 nM (pChEMBL 4.139999866485596)
Descriptors: MW 153.16, ALogP 1.13, HBA 1, HBD 3, PSA 61.9, QED 0.42
Compound (SMILES): COc1cc(CCN)ccc1O
InChIKey: DIVQKHQLANKJQO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity at wild type Dopamine receptor D2 on C6 (glioma) cell membranes.
Measurement: Kd = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 167.21, ALogP 0.9, HBA 3, HBD 2, PSA 55.48, QED 0.7
Compound (SMILES): Oc1cc2c(c(Cl)c1O)CCNC[C@@H]2c1ccccc1
InChIKey: GHWJEDJMOVUXEC-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity at wild type Dopamine receptor D2 on C6 (glioma) cell membranes.
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 289.76, ALogP 3.03, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): N[C@@H]1CCc2cc(O)c(O)cc2C1
InChIKey: ASXGAOFCKGHGMF-MRVPVSSYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 179.22, ALogP 0.91, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): N=C(N)c1cccc(N2CCCCN(C3CCN(S(=O)(=O)c4ccccc4N)CC3)C2=O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IGOKEFIIZXEJHQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor Xa
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 470.6, ALogP 2.43, HBA 5, HBD 3, PSA 136.82, QED 0.35
Compound (SMILES): N=C(N)c1cccc(N2CCCCN(C3CCN(S(=O)(=O)Cc4ccccn4)CC3)C2=O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GAMHXFCQTLKRKE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor Xa
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 470.6, ALogP 2.38, HBA 5, HBD 2, PSA 123.69, QED 0.5
Compound (SMILES): N=C(N)c1cccc(N2CCCCN(C3CCN(Cc4ccncc4)CC3)C2=O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OOGTWEAFXVHPNM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor Xa
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 406.53, ALogP 3.05, HBA 4, HBD 2, PSA 89.55, QED 0.59
Compound (SMILES): N=C(N)c1cccc(N2CCCCN(C3CCN(Cc4cccnc4)CC3)C2=O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CHUHFSWVGATDQE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor Xa
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 406.53, ALogP 3.05, HBA 4, HBD 2, PSA 89.55, QED 0.59
Compound (SMILES): O=P(O)(O)OC1CCC(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]1O
InChIKey: GCQVSVDNSSJLME-KTGMNZKDSA-N
Target: Inositol polyphosphate-5-phosphatase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14642
Assay: Tested for inhibition of 5-phosphatase isolated from human erythrocyte membrane (S substrate)
Measurement: Ki = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 388.1, ALogP -1.43, HBA 7, HBD 7, PSA 220.51, QED 0.26
Compound (SMILES): O=P(O)(O)OC1[C@H](O)CC(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]1O
InChIKey: BGGUSFMGMVDPIN-SRTNFBBXSA-N
Target: Inositol polyphosphate-5-phosphatase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14642
Assay: Tested for inhibition of 5-phosphatase isolated from human erythrocyte membrane (S substrate)
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 404.09, ALogP -2.45, HBA 8, HBD 8, PSA 240.74, QED 0.21
Compound (SMILES): O=P(O)(O)OC1CCC(OP(=O)(O)O)[C@H](OP(=O)(O)O)C1
InChIKey: RBNXFLOHCIXXBR-JMMWHDCWSA-N
Target: Inositol polyphosphate-5-phosphatase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14642
Assay: Tested for inhibition of 5-phosphatase isolated from human erythrocyte membrane (S substrate)
Measurement: Ki = 81400 nM (pChEMBL 4.090000152587891)
Descriptors: MW 372.1, ALogP -0.4, HBA 6, HBD 6, PSA 200.28, QED 0.33
Compound (SMILES): CC(C)(C)[C@@H](NC(=O)N1CCOCC1)C(=O)NCC(=O)NC(Cc1ccc(NC(=N)N)cc1)C(=O)C(F)(F)F
InChIKey: CHUNZFVEPFJQIA-DAFXYXGESA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory activity of compound against human plasma Kallikrein (PK)
Measurement: Ki = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 557.57, ALogP 0.72, HBA 6, HBD 6, PSA 178.74, QED 0.19
Compound (SMILES): CC(C)(C)[C@@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)C(=O)C(F)(F)F
InChIKey: FTLDPBFWZHZPSN-VYCPFJESSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory activity of compound against human plasma Kallikrein (PK)
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 647.7, ALogP 2.33, HBA 6, HBD 6, PSA 178.74, QED 0.16
Compound (SMILES): CC(C)(C)[C@@H](NC(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)N[C@H](C(=O)NC(Cc1ccc(NC(=N)N)cc1)C(=O)C(F)(F)F)c1ccc2ccccc2c1
InChIKey: FSQMPBMPAVBLCK-RQEWZCSHSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory activity of compound against human plasma Kallikrein (PK)
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 748.85, ALogP 6.27, HBA 6, HBD 6, PSA 175.5, QED 0.1
Compound (SMILES): N=C(N)Nc1ccc(CC(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCc2ccccc2)NC(=O)OC23CC4CC(CC(C4)C2)C3)C(=O)C(F)(F)F)cc1
InChIKey: XLHSSBIQAHXJLK-ARJXSWPHSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory activity of compound against human plasma Kallikrein (PK)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 760.86, ALogP 5.57, HBA 6, HBD 6, PSA 175.5, QED 0.09
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NC(Cc1ccc(NC(=N)N)cc1)C(=O)C(F)(F)F)c1ccc2ccccc2c1
InChIKey: NGYXFSALIODLKO-ZECMKTFBSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory activity of compound against human plasma Kallikrein (PK)
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 704.75, ALogP 5.3, HBA 6, HBD 6, PSA 175.5, QED 0.09
Compound (SMILES): CC(C)[C@@H](NC(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)C(=O)C(F)(F)F
InChIKey: AKQUVFNDHGSFAN-XRCFIFCTSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory activity of compound against human plasma Kallikrein (PK)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 698.79, ALogP 4.6, HBA 6, HBD 6, PSA 175.5, QED 0.13
Compound (SMILES): N=C(N)c1cccc(N2CCCCN(C3CCN(Cc4ccccn4)CC3)C2=O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZFAMFKZOUMQBLD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor Xa
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 406.53, ALogP 3.05, HBA 4, HBD 2, PSA 89.55, QED 0.59
Compound (SMILES): N=C(N)c1cccc(N2CCCCN(C3CCN(S(=O)(=O)c4ccc(N)cc4)CC3)C2=O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: HWXUFOJJKOLHTH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor Xa
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 470.6, ALogP 2.43, HBA 5, HBD 3, PSA 136.82, QED 0.35
Compound (SMILES): CC(C)(C)[C@@H](NC(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)C(=O)C(F)(F)F
InChIKey: MOTVVQLGXZCTOJ-NKCWJFQASA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory activity of compound against human plasma Kallikrein (PK)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 712.81, ALogP 4.99, HBA 6, HBD 6, PSA 175.5, QED 0.13
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1Cc1ccccc1
InChIKey: ZJPWXRDQGVJJPT-BFHYXJOUSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.31, ALogP -0.11, HBA 7, HBD 4, PSA 151.08, QED 0.49
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1CO
InChIKey: WEBVWKFGRVLCNS-XLPZGREQSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Time-independent inhibition of thymidylate synthase from parenteral L1210 cells
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 338.21, ALogP -2.21, HBA 8, HBD 5, PSA 171.31, QED 0.37
Compound (SMILES): O=C(O)C(F)(F)F.Oc1nc2ccc(N3C[C@H]4C[C@@H]3CN4)nc2c2ccccc12
InChIKey: PYRBVGOMBOXOAR-NDXYWBNTSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 292.34, ALogP 2.04, HBA 5, HBD 2, PSA 61.28, QED 0.67
Compound (SMILES): C[C@H]1CNc2cc(S(=O)(=O)N[C@H](CCCNC(=N)N)C(=O)N3CCCCC3C(=O)O)ccc2C1
InChIKey: WUNFPOIYYUUSDL-PQHWSOKGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 494.62, ALogP 0.67, HBA 6, HBD 6, PSA 177.71, QED 0.16
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(C(Cc3ccc4ccc(C(=N)N)cc4c3)C(=O)O)cc2)CC1
InChIKey: FZLDAJVXFYWRCX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor Xa
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 458.56, ALogP 4.38, HBA 4, HBD 4, PSA 123.49, QED 0.31
Compound (SMILES): CC(O)(C(O)CO[PH](O)(O)O)C(O)CC(=O)O
InChIKey: NNNGSXAZIPNULY-UHFFFAOYSA-N
Target: 6-phosphogluconate dehydrogenase, decarboxylating (SINGLE PROTEIN), Homo sapiens
UniProt: P52209
Assay: Inhibition constant against 6-phosphogluconate dehydrogenase of Trypanosoma brucei expressed in Escherichia coli
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 276.18, ALogP -2.66, HBA 8, HBD 7, PSA 167.91, QED 0.25
Compound (SMILES): CC(O)(C(O)CO[PH](O)(O)O)C(O)C(O)C(=O)O
InChIKey: KCJSRWPPWSGDLH-UHFFFAOYSA-N
Target: 6-phosphogluconate dehydrogenase, decarboxylating (SINGLE PROTEIN), Homo sapiens
UniProt: P52209
Assay: Inhibition constant against 6-phosphogluconate dehydrogenase of Trypanosoma brucei expressed in Escherichia coli
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 292.18, ALogP -3.69, HBA 9, HBD 8, PSA 188.14, QED 0.22
Compound (SMILES): O=C(O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIKey: ZCZXOHUILRHRQJ-PWNYCUMCSA-N
Target: 6-phosphogluconate dehydrogenase, decarboxylating (SINGLE PROTEIN), Homo sapiens
UniProt: P52209
Assay: Inhibition constant against 6-phosphogluconate dehydrogenase of Trypanosoma brucei expressed in Escherichia coli
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 216.08, ALogP -2.1, HBA 5, HBD 5, PSA 144.52, QED 0.33
Compound (SMILES): c1ccc2c(CNc3ccnc(N4CCCC4)n3)cccc2c1
InChIKey: NAYIVRUMIMUOGQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE incubated with compounf for 5 mins before addition of substrate acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 304.4, ALogP 3.84, HBA 4, HBD 1, PSA 41.05, QED 0.79
Compound (SMILES): c1ccc2c(CNc3ccnc(N4CCOCC4)n3)cccc2c1
InChIKey: IWVKLFVNDFNPIF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE incubated with compounf for 5 mins before addition of substrate acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 320.4, ALogP 3.08, HBA 5, HBD 1, PSA 50.28, QED 0.8
Compound (SMILES): c1ccc2c(CNc3ccnc(N4CCSCC4)n3)cccc2c1
InChIKey: KYTJYEBPIKSQIT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE incubated with compounf for 5 mins before addition of substrate acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 336.46, ALogP 3.8, HBA 5, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): CN1CCN(c2nccc(NCc3cccc4ccccc34)n2)CC1
InChIKey: NFCOLVLKQFZNOB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's assay
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 333.44, ALogP 2.99, HBA 5, HBD 1, PSA 44.29, QED 0.8
Compound (SMILES): CC[C@H]1CNCC[C@@H]1CNC(=O)c1c(F)cccc1-c1cccc(Cl)c1
InChIKey: XRFSBFDSFFGNLO-GOEBONIOSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of human muscarinic M3 receptor expressed in CHO cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 374.89, ALogP 4.51, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): O=C(NC[C@H]1CCNC[C@H]1F)c1c(F)cccc1-c1cccc(Cl)c1
InChIKey: JGFRSSUKDACYEW-CXAGYDPISA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of human muscarinic M3 receptor expressed in CHO cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.82, ALogP 3.82, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): O=C(NCC1=C(F)CNCC1)c1c(-c2cccc(Cl)c2)ccc(Cl)c1F
InChIKey: WBOODGFYHYTNPC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of human muscarinic M3 receptor expressed in CHO cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 397.25, ALogP 4.75, HBA 2, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): O=C(NCC1(F)CCNCC1)c1c(F)cccc1-c1cccc(Cl)c1
InChIKey: QZHQGKPLHXJZRJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of human muscarinic M3 receptor expressed in CHO cells
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 364.82, ALogP 3.97, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): COC1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: MQTOKSMFKGKZIF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 448.78, ALogP 7.62, HBA 3, HBD 0, PSA 31.35, QED 0.41
Compound (SMILES): CC1(C)CC(N)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: JQSKLRZZZNTNOZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 433.77, ALogP 6.94, HBA 3, HBD 1, PSA 48.14, QED 0.48
Compound (SMILES): CC1(C)CC(NC(=O)CO)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2O1
InChIKey: XFJREZUFRMFGKX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 457.36, ALogP 5.43, HBA 4, HBD 2, PSA 71.45, QED 0.55
Compound (SMILES): CN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)Nc6ccccc6Cl)cc5)cnc34)cc2)CC1
InChIKey: MXPLPMSWGMUSSK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 553.07, ALogP 5.69, HBA 7, HBD 3, PSA 103.82, QED 0.26
Compound (SMILES): CN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)NCC6CCCCC6)cc5)cnc34)cc2)CC1
InChIKey: LVSWEGNPHRUXSW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 538.7, ALogP 5.1, HBA 7, HBD 3, PSA 103.82, QED 0.32
Compound (SMILES): CN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)N(C)C6CCCCC6)cc5)cnc34)cc2)CC1
InChIKey: YLLYKQYSOWECSZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 538.7, ALogP 5.19, HBA 7, HBD 2, PSA 95.03, QED 0.36
Compound (SMILES): COC(=O)N1C[C@H]2C[C@@H](NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1
InChIKey: GJZCHOOEZHNNNK-CRWXNKLISA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 18240 nM (pChEMBL 4.739999771118164)
Descriptors: MW 320.39, ALogP 0.57, HBA 5, HBD 1, PSA 85.67, QED 0.82
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIKey: WLKIAUCQKBNLKE-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 398.83, ALogP 4.16, HBA 6, HBD 1, PSA 112.68, QED 0.3
Compound (SMILES): COc1cccc(N2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)c1
InChIKey: RMMYIAVIROFVLC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 475.57, ALogP 1.85, HBA 8, HBD 2, PSA 108.41, QED 0.48
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2)CCOCC1
InChIKey: REXXRRWHIZEEBC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 513.54, ALogP 2.86, HBA 7, HBD 2, PSA 99.18, QED 0.47
Compound (SMILES): COc1ccc(N2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)cc1
InChIKey: QQPOIMHFFPBDQM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 475.57, ALogP 1.85, HBA 8, HBD 2, PSA 108.41, QED 0.48
Compound (SMILES): Cc1ccc(N2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)cc1
InChIKey: HBPYDCJRDHWDAE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 459.57, ALogP 2.15, HBA 7, HBD 2, PSA 99.18, QED 0.52
Compound (SMILES): O=C(NCCC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCC(Oc2cnccn2)CC1
InChIKey: MPNWZPXDQGSZCC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 452.51, ALogP 4.53, HBA 4, HBD 1, PSA 67.35, QED 0.57
Compound (SMILES): CCNCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O
InChIKey: FHJATBIERQTCTN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in NF-kappaB-stimulated HEK293 cells assessed as induction of secreted alkaline phosphatase expression by reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 313.4, ALogP 2.05, HBA 6, HBD 3, PSA 88.99, QED 0.67
Compound (SMILES): C[C@H]1CNCC[C@]1(F)CNC(=O)c1c(F)cccc1-c1cccc(Cl)c1
InChIKey: MVPPAPVWAOWBNM-RBZFPXEDSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of human muscarinic M3 receptor expressed in CHO cells
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 378.85, ALogP 4.21, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CC1(C)CC(NC(=O)CO)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: LGJVWHPVWBOBEW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 491.8, ALogP 6.09, HBA 4, HBD 2, PSA 71.45, QED 0.46
Compound (SMILES): CC1(C)CC(NC(=O)C(C)(C)CO)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: BRSUJFVKAISEFW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 533.88, ALogP 7.11, HBA 4, HBD 2, PSA 71.45, QED 0.37
Compound (SMILES): Cc1nc2c(-c3cccc(N4CCN(C)CC4)c3)cnn2c(N)c1-c1ccc(NC(=O)OCC(C)C)cc1
InChIKey: LVPFKJJHXQHRCM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 513.65, ALogP 4.91, HBA 8, HBD 2, PSA 101.02, QED 0.38
Compound (SMILES): Cc1cc(NC(=O)OCC(C)C)ccc1-c1cnc2c(-c3cccc(N4CCN(C)CC4)c3)cnn2c1N
InChIKey: SRDCKXVGOFJLJK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 513.65, ALogP 4.91, HBA 8, HBD 2, PSA 101.02, QED 0.38
Compound (SMILES): COc1cc(-c2cnc3c(-c4cccc(N5CCN(C)CC5)c4)cnn3c2N)ccc1NC(=O)OCC(C)C
InChIKey: RZZRUWWETOHEPU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 529.65, ALogP 4.61, HBA 9, HBD 2, PSA 110.25, QED 0.36
Compound (SMILES): CN1CCN(c2ccc(-c3cnn4c(N)c(-c5cccc(O)c5)cnc34)cc2)CC1
InChIKey: BMHCYYLFLWTPHZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 400.49, ALogP 3.1, HBA 7, HBD 2, PSA 82.92, QED 0.55
Compound (SMILES): O=C(C1CCC1)N1CCCCC1c1nc(-c2cccc(Cl)c2)no1
InChIKey: INTBVGDNRFKKFQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Allosteric modulation of mGluR5 in E17 rat neuronal cultures assessed as inhibition of (S)-3,5-dihydroxyphenylglycine-induced calcium level
Measurement: IC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 345.83, ALogP 4.24, HBA 4, HBD 0, PSA 59.23, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)N2CSCC2c2nc(-c3cccc(Cl)c3)no2)s1
InChIKey: AUSNSOZGIUAIGQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Allosteric modulation of mGluR5 in E17 rat neuronal cultures assessed as inhibition of (S)-3,5-dihydroxyphenylglycine-induced calcium level
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 391.91, ALogP 4.65, HBA 6, HBD 0, PSA 59.23, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)N2CCCC2c2nc(-c3cccc(Cl)c3)no2)s1
InChIKey: ABWONHBWGCZVOP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Allosteric modulation of mGluR5 in E17 rat neuronal cultures assessed as inhibition of (S)-3,5-dihydroxyphenylglycine-induced calcium level
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 373.87, ALogP 4.74, HBA 5, HBD 0, PSA 59.23, QED 0.67
Compound (SMILES): CN(C)C(=O)N1C[C@@H]2C[C@](C)(NCC(=O)N3CCC[C@H]3C#N)C[C@@H]2C1
InChIKey: LLSCQXDHRRWZJM-KRXQYRFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 347.46, ALogP 0.87, HBA 4, HBD 1, PSA 79.68, QED 0.82
Compound (SMILES): CN(C)C(=O)N1C[C@@H]2C[C@@](C)(NCC(=O)N3CCC[C@H]3C#N)C[C@@H]2C1
InChIKey: LLSCQXDHRRWZJM-JTOWHCCKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 38480 nM (pChEMBL 4.420000076293945)
Descriptors: MW 347.46, ALogP 0.87, HBA 4, HBD 1, PSA 79.68, QED 0.82
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)CN[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1
InChIKey: HRUCLXLAVVCDMY-RYSJKHHISA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 by chemical luminescent assay
Measurement: IC50 = 7930 nM (pChEMBL 5.099999904632568)
Descriptors: MW 277.37, ALogP 0.64, HBA 4, HBD 2, PSA 76.36, QED 0.79
Compound (SMILES): COc1ccccc1/N=C/c1nc(-c2ccccc2)oc1OC(C)=O
InChIKey: BYASTERBUAMEAY-UDWIEESQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 336.35, ALogP 4.03, HBA 6, HBD 0, PSA 73.92, QED 0.52
Compound (SMILES): Cc1ccc(N2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)c(C)c1
InChIKey: GWRXKVPUXYYCMA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 473.6, ALogP 2.46, HBA 7, HBD 2, PSA 99.18, QED 0.51
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccccc4)CC3)cc2)CCN(C2CC2)CC1
InChIKey: UWCWCXPWHSKCKX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 484.62, ALogP 2.29, HBA 7, HBD 2, PSA 93.19, QED 0.48
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2)CCN(C2CC2)CC1
InChIKey: VGQUGXBRZGFKOH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.62, ALogP 3.31, HBA 7, HBD 2, PSA 93.19, QED 0.42