lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](CCCCCNC(C)=O)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: LEWXBXMXEGUQKN-MKKRQWMVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 30 mins by fluorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 680.89, ALogP 3.73, HBA 6, HBD 6, PSA 178.36, QED 0.14
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCCC(=O)CC)NC1=O
InChIKey: ANMUPVFDIZCWEB-KIHNNLCDSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 30 mins by fluorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 679.9, ALogP 4.96, HBA 6, HBD 5, PSA 166.33, QED 0.14
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCCC(=O)O)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1
InChIKey: MAUHIMNCPWDQKJ-VNNZRSTGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 30 mins by fluorimetric assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 651.81, ALogP 2.07, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): CC(=O)NCCCC[C@@H]1NC(=O)C[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CCCCCC(=O)O)NC1=O
InChIKey: OYYPQADPXQGLIL-UYDQTSAYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 30 mins by fluorimetric assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 715.85, ALogP 3.02, HBA 7, HBD 7, PSA 203.03, QED 0.12
Compound (SMILES): O=C(O)CCCCC[C@@H]1NC(=O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)C[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cccc3ccccc23)NC1=O
InChIKey: SIZHTDBLXAPBAY-DFZCOPKLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 30 mins by fluorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 782.76, ALogP 4.65, HBA 6, HBD 6, PSA 173.93, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCCC(=O)NO)NC1=O
InChIKey: CGGSYGIUDPYWMV-VMXMFDLUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 30 mins by fluorimetric assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 634.69, ALogP -1.53, HBA 9, HBD 11, PSA 285.16, QED 0.04
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: ADVAWAGNRHNMPQ-ABYARXGNSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 30 mins by fluorimetric assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 646.79, ALogP 2.8, HBA 6, HBD 7, PSA 181.52, QED 0.09
Compound (SMILES): CC(=O)NCCCC[C@@H]1NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CCCCCC(=O)O)NC1=O
InChIKey: KQFZOVRRCCMAER-QBCKSJLUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 30 mins by fluorimetric assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 665.83, ALogP 3.11, HBA 6, HBD 6, PSA 182.8, QED 0.16
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(C)CC2)cc1
InChIKey: CBAXBKFTFAZJRB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 381.52, ALogP 4.11, HBA 4, HBD 1, PSA 47.02, QED 0.82
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)C2CCN(CCc3ccccc3)CC2)cc1
InChIKey: JTEFDNVSAKUQED-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 485.67, ALogP 6.02, HBA 4, HBD 0, PSA 36.02, QED 0.35
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)C2CCN(CCc3cccs3)CC2)cc1
InChIKey: HPLBEWFHWQSGMS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 491.7, ALogP 6.08, HBA 5, HBD 0, PSA 36.02, QED 0.34
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)C2CCN(CCc3ccoc3)CC2)cc1
InChIKey: QYRIDQULGPNJJZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 475.63, ALogP 5.62, HBA 5, HBD 0, PSA 49.16, QED 0.38
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)C2CCN(CCc3ncc[nH]3)CC2)cc1
InChIKey: UHIQNBBDQHKNJV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 475.64, ALogP 4.75, HBA 5, HBD 1, PSA 64.7, QED 0.46
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: DKSKRBVXRDGYAS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 581.47, ALogP 5.75, HBA 6, HBD 3, PSA 131.03, QED 0.23
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3ccccc3F)CC2)cc1
InChIKey: FNPRFEGADGIAKY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 489.64, ALogP 5.86, HBA 4, HBD 1, PSA 47.02, QED 0.41
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3ccncc3)CC2)cc1
InChIKey: SRCHCGWKBLCANK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 5.87 nM (pChEMBL 8.229999542236328)
Descriptors: MW 472.63, ALogP 5.11, HBA 5, HBD 1, PSA 59.91, QED 0.47
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3nccn3C)CC2)cc1
InChIKey: WCLDGXPGWHNEMF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 475.64, ALogP 4.45, HBA 6, HBD 1, PSA 64.84, QED 0.5
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3ccccn3)CC2)cc1
InChIKey: SBIAACBNBGWKOI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 472.63, ALogP 5.11, HBA 5, HBD 1, PSA 59.91, QED 0.47
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc(C(=O)NC2CC2)cc1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: QSQVEBUZHUAEDX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human Prostanoid DP receptor expressed in human HEK293 cells by scintillation counter in presence of 50% human plasma
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 565.43, ALogP 5.11, HBA 6, HBD 3, PSA 131.03, QED 0.31
Compound (SMILES): C=CCCN1CCC(N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)CC1
InChIKey: LYRPGZVFVJKODV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 421.59, ALogP 5.05, HBA 4, HBD 1, PSA 47.02, QED 0.58
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCC3CCCCC3)CC2)cc1
InChIKey: XZVUWHKJPBDVIT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 477.69, ALogP 6.45, HBA 4, HBD 1, PSA 47.02, QED 0.45
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCC3CC3)CC2)cc1
InChIKey: KOPUPIPJZYWCGV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 435.61, ALogP 5.28, HBA 4, HBD 1, PSA 47.02, QED 0.58
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3c[nH]cn3)CC2)cc1
InChIKey: OLAMPAYCRHDOSE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 461.61, ALogP 4.44, HBA 5, HBD 2, PSA 75.7, QED 0.49
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3cccc(F)c3)CC2)cc1
InChIKey: KNAWLGCFMHPKJM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 489.64, ALogP 5.86, HBA 4, HBD 1, PSA 47.02, QED 0.41
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3ccoc3)CC2)cc1
InChIKey: IKBFUMQNTMWCJI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 461.61, ALogP 5.31, HBA 5, HBD 1, PSA 60.16, QED 0.47
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3ccsc3)CC2)cc1
InChIKey: HKTMYGZLERUFSV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 477.67, ALogP 5.78, HBA 5, HBD 1, PSA 47.02, QED 0.42
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3ccccc3)CC2)cc1
InChIKey: MCUUCGRZCLOQAB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 471.65, ALogP 5.72, HBA 4, HBD 1, PSA 47.02, QED 0.43
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CC(C)c3ccccc3)CC2)cc1
InChIKey: UJJLKLKIVAJGRK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 485.67, ALogP 6.28, HBA 4, HBD 1, PSA 47.02, QED 0.39
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3ccco3)CC2)cc1
InChIKey: IPEKTECOTLVVQL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 461.61, ALogP 5.31, HBA 5, HBD 1, PSA 60.16, QED 0.47
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3cccs3)CC2)cc1
InChIKey: BBKZREMGMNWSDD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 477.67, ALogP 5.78, HBA 5, HBD 1, PSA 47.02, QED 0.42
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3ccc(C)cc3)CC2)cc1
InChIKey: GUIZSHZGBWRXCY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 485.67, ALogP 6.03, HBA 4, HBD 1, PSA 47.02, QED 0.4
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3ncc[nH]3)CC2)cc1
InChIKey: ZGQRBMJYBGTTBC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 461.61, ALogP 4.44, HBA 5, HBD 2, PSA 75.7, QED 0.49
Compound (SMILES): C[C@@H](Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccc(Cl)cc1
InChIKey: GGKOYZAFZZEFKZ-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in GMCSF-stimulated human HT2 cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 365.83, ALogP 3.6, HBA 7, HBD 2, PSA 94.02, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCC2)c2ccccc12
InChIKey: FLUWUUPEIABQQO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Agonist activity at androgen receptor in mouse NIH3T3 cells transiently transfected with beta-galactosidase reporter gene assessed as cellular transformation by R-SAT assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 242.28, ALogP 3.35, HBA 3, HBD 0, PSA 46.38, QED 0.6
Compound (SMILES): C[C@@H](Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccc(F)cc1
InChIKey: PNFXHJHLWYEAPD-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in GMCSF-stimulated human HT2 cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 349.37, ALogP 3.08, HBA 7, HBD 2, PSA 94.02, QED 0.59
Compound (SMILES): Cc1cc(Nc2cnc(C#N)c(N[C@@H](C)c3ncc(F)cn3)n2)n[nH]1
InChIKey: PIRRYRRDDTYFPP-VIFPVBQESA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 339.34, ALogP 2.23, HBA 8, HBD 3, PSA 128.09, QED 0.65
Compound (SMILES): Nc1nn2cccnc2c1-c1cc(N[C@@H]2CCc3ccccc32)ncn1
InChIKey: XILUZFJBSJGJSN-CQSZACIVSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in GMCSF-stimulated human HT2 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 343.39, ALogP 2.87, HBA 7, HBD 2, PSA 94.02, QED 0.59
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)c(C#N)nc2C)n[nH]1
InChIKey: DCQUEYKYABNNDA-VIFPVBQESA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 353.37, ALogP 2.53, HBA 8, HBD 3, PSA 128.09, QED 0.64
Compound (SMILES): Nc1nn2cccnc2c1-c1cc(N2CCCC2c2ccc(F)cc2)ncn1
InChIKey: WNDJXHTVTVODGW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in GMCSF-stimulated human HT2 cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 375.41, ALogP 3.25, HBA 7, HBD 1, PSA 85.23, QED 0.59
Compound (SMILES): COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1O
InChIKey: HOHGWOUABYDGBN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 262.22, ALogP 0.15, HBA 5, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): COc1cc(/C=C2\SC(=N)NC2=O)ccc1O
InChIKey: ICKPGBPIOPGQTC-UITAMQMPSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  11780 nM (pChEMBL 4.928999900817871)
Descriptors: MW 250.28, ALogP 1.54, HBA 5, HBD 3, PSA 82.41, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3cc(Cl)sc3Cl)cs2)cc1
InChIKey: RHVHNNKSHMILLK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.3, ALogP 5.74, HBA 4, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): CCSc1nnc(NC(=O)c2ccc(Br)s2)s1
InChIKey: RRDSJRQNQLZRDM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain by quantitative high throughput screening
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 350.29, ALogP 3.73, HBA 6, HBD 1, PSA 54.88, QED 0.67
Compound (SMILES): c1ccc(-c2cc3c(NCC4COc5ccccc5O4)ncnc3s2)cc1
InChIKey: SYZTWBPKCRNLCK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 375.45, ALogP 4.61, HBA 6, HBD 1, PSA 56.27, QED 0.56
Compound (SMILES): CCCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(OC)cc3)nnn2-c2nonc2N)cc1
InChIKey: MGUQKBPSRZJMHA-ZMOGYAJESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 462.47, ALogP 2.46, HBA 11, HBD 2, PSA 155.57, QED 0.28
Compound (SMILES): O=C(Nc1nc(-c2cccs2)cs1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: XQCHCSNWSFGELX-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 419.55, ALogP 3.91, HBA 6, HBD 1, PSA 79.37, QED 0.68
Compound (SMILES): C=CCNC(=O)c1cc([N+](=O)[O-])cc2c(=O)[nH]c(Nc3ccc(Cl)c(Cl)c3)nc12
InChIKey: VUBILPOZTRGZJK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 434.24, ALogP 3.8, HBA 6, HBD 3, PSA 130.02, QED 0.31
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)c3ccno3)n2)cc1
InChIKey: WDTUFJHIGJTNSD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 285.33, ALogP 3.36, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)OCC(=O)Nc3cc(C)on3)c2)c1
InChIKey: OIWZYUXHQCIFCN-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 443.48, ALogP 3.2, HBA 7, HBD 2, PSA 127.6, QED 0.54
Compound (SMILES): Cn1c(C(C#N)C(=O)c2sc3ccccc3c2Cl)nc2ccccc21
InChIKey: NWOAKOHSNMYZJJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain by quantitative high throughput screening
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 365.85, ALogP 4.93, HBA 5, HBD 0, PSA 58.68, QED 0.48
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc3nccnc3c2)S1
InChIKey: SQWZFLMPDUSYGV-POHAHGRESA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 10322.5 nM (pChEMBL 4.989999771118164)
Descriptors: MW 257.27, ALogP 1.95, HBA 5, HBD 1, PSA 71.95, QED 0.79
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccco2)c(C#N)c1N
InChIKey: SLQVQKSDEBBOSA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.31, ALogP 3.94, HBA 4, HBD 1, PSA 86.74, QED 0.72
Compound (SMILES): CCNc1nc(C#N)nc2c1ncn2-c1cc(F)cc(F)c1
InChIKey: VLZYXSQGILGQAI-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human Cathepsin K/O2
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 300.27, ALogP 2.4, HBA 6, HBD 1, PSA 79.42, QED 0.8
Compound (SMILES): NCc1ccc2oc(=O)ccc2c1
InChIKey: MXXNUQUOHJMQEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration assay
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 175.19, ALogP 1.25, HBA 3, HBD 1, PSA 56.23, QED 0.66
Compound (SMILES): CC(C)=CCC[C@H](C(=O)O)[C@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3
InChIKey: XLPAINGDLCDYQV-DXXDIINSSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.7, ALogP 7.75, HBA 2, HBD 1, PSA 54.37, QED 0.43
Compound (SMILES): N#Cc1nc(N)nc(N(c2ccccc2)c2ccccc2)n1
InChIKey: KTIBTQAECPZEKI-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 288.31, ALogP 2.8, HBA 6, HBD 1, PSA 91.72, QED 0.8
Compound (SMILES): O=c1ccc2cc(C[N+]34CN5CN(CN(C5)C3)C4)ccc2o1.[Cl-]
InChIKey: MFOBRAVAJQWRKN-UHFFFAOYSA-M
Target: Carbonic anhydrase 15 (SINGLE PROTEIN), Mus musculus
UniProt: Q99N23
Assay: Inhibition of mouse carbonic anhydrase 15 by stopped flow CO2 hydration assay
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 299.35, ALogP 0.8, HBA 5, HBD 0, PSA 39.93, QED 0.61
Compound (SMILES): CCOc1nc(C#N)nc(N2CCCCC2)n1
InChIKey: NDVFBWWXDABNKV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 233.28, ALogP 1.13, HBA 6, HBD 0, PSA 74.93, QED 0.78
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)NCc1ccc2c(c1)OCO2
InChIKey: YOXCBPZFDXIVTL-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 430.42, ALogP 3.7, HBA 7, HBD 1, PSA 99.89, QED 0.47
Compound (SMILES): Cn1cnnc1SCC(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIKey: NRLUONFWDLIFKS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.43, ALogP 1.19, HBA 7, HBD 2, PSA 102.9, QED 0.8
Compound (SMILES): CC(C)Nc1nc(C#N)nc(Nc2ccccc2)n1
InChIKey: SBCCNMDXOPPQRI-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant His-tagged cathepsin K using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 254.3, ALogP 2.31, HBA 6, HBD 2, PSA 86.52, QED 0.87
Compound (SMILES): CCCOc1ccc2ccc(=O)oc2c1
InChIKey: FCCCOTWGEKNZMI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 204.22, ALogP 2.58, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CCCCOc1ccc2ccc(=O)oc2c1
InChIKey: BDOGTORASJEUBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 218.25, ALogP 2.97, HBA 3, HBD 0, PSA 39.44, QED 0.58
Compound (SMILES): N#Cc1nc(Nc2cc(F)cc(F)c2)nc(NC2CCCC2)n1
InChIKey: YKFSGPSMOHAYEG-UHFFFAOYSA-N
Target: Caspase-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51878
Assay: Inhibition of human Caspase 5
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 316.32, ALogP 3.12, HBA 6, HBD 2, PSA 86.52, QED 0.9
Compound (SMILES): O=c1ccc2ccc(CCc3ccccc3)cc2o1
InChIKey: FQWWPSNGCTYUHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 250.3, ALogP 3.58, HBA 2, HBD 0, PSA 30.21, QED 0.67
Compound (SMILES): N#Cc1nc(NCC(F)F)nc(Nc2cc(F)cc(F)c2)n1
InChIKey: VCHWTZGSALOUAW-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 312.23, ALogP 2.44, HBA 6, HBD 2, PSA 86.52, QED 0.82
Compound (SMILES): CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(C#N)nc21
InChIKey: SZYYBVWPURUFRR-UHFFFAOYSA-N
Target: Caspase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49662
Assay: Inhibition of human Caspase 4
Measurement: IC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 300.27, ALogP 2.74, HBA 6, HBD 1, PSA 79.42, QED 0.8
Compound (SMILES): N#Cc1nc(Nc2cc(F)cc(F)c2)c2ncn(CC(F)F)c2n1
InChIKey: VMJFQUMKCMNFSX-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 336.25, ALogP 2.98, HBA 6, HBD 1, PSA 79.42, QED 0.74
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)O)cc2c1
InChIKey: FJICLQQBBFWGMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 15 (SINGLE PROTEIN), Mus musculus
UniProt: Q99N23
Assay: Inhibition of mouse carbonic anhydrase 15 by stopped flow CO2 hydration assay
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 204.18, ALogP 1.8, HBA 3, HBD 1, PSA 67.51, QED 0.72
Compound (SMILES): CCc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)NC(C)=O)cc3)c3ccccc3n2)cc1
InChIKey: BFDIEQUQKQXLAS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 473.55, ALogP 4.54, HBA 5, HBD 2, PSA 105.23, QED 0.43
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)O)cc2c1
InChIKey: XIQQAIQZABTSNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 220.18, ALogP 1.5, HBA 4, HBD 1, PSA 76.74, QED 0.78
Compound (SMILES): O=C(O)c1cc2cc(CO)ccc2oc1=O
InChIKey: AESUZZDVQZTHIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 15 (SINGLE PROTEIN), Mus musculus
UniProt: Q99N23
Assay: Inhibition of mouse carbonic anhydrase 15 by stopped flow CO2 hydration assay
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 220.18, ALogP 0.98, HBA 4, HBD 2, PSA 87.74, QED 0.74
Compound (SMILES): COc1cccc2cc(C(=O)O)c(=O)oc12
InChIKey: SFAPWVZFUHJZIC-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration assay
Measurement: Ki = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 220.18, ALogP 1.5, HBA 4, HBD 1, PSA 76.74, QED 0.78
Compound (SMILES): N#Cc1nc(Nc2cccc(Cl)c2)nc(NC2CCCC2)n1
InChIKey: QNUYHZAYXDMWMT-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human Caspase 6
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 314.78, ALogP 3.49, HBA 6, HBD 2, PSA 86.52, QED 0.9
Compound (SMILES): O=C(O)c1cc2ccccc2sc1=O
InChIKey: CIMFYGICTNZOPT-UHFFFAOYSA-N
Target: Carbonic anhydrase 15 (SINGLE PROTEIN), Mus musculus
UniProt: Q99N23
Assay: Inhibition of mouse carbonic anhydrase 15 by stopped flow CO2 hydration assay
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 206.22, ALogP 1.96, HBA 3, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): COC(=O)c1ccc(-c2nc(-c3ccc(Br)o3)no2)cc1
InChIKey: CTDNSFYIPHJIFG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain by quantitative high throughput screening
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 349.14, ALogP 3.55, HBA 6, HBD 0, PSA 78.36, QED 0.67
Compound (SMILES): O=C(CSCc1ccc(Cl)cc1)c1ccco1
InChIKey: JYQMRDBZBBXHMC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 266.75, ALogP 4.05, HBA 3, HBD 0, PSA 30.21, QED 0.77
Compound (SMILES): Oc1cc(-c2ccc(Cl)c(Cl)c2)[nH]n1
InChIKey: ANMVQJHGOQOZLG-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 229.07, ALogP 3.09, HBA 2, HBD 2, PSA 48.91, QED 0.79
Compound (SMILES): COC(=O)c1cc2cc(CO)ccc2oc1=O
InChIKey: BVABSSGMJLREHA-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 234.21, ALogP 1.07, HBA 5, HBD 1, PSA 76.74, QED 0.62
Compound (SMILES): CCOC(=O)c1cc2cc(CO)ccc2oc1=O
InChIKey: LJKJRALGZCZICN-UHFFFAOYSA-N
Target: Carbonic anhydrase 15 (SINGLE PROTEIN), Mus musculus
UniProt: Q99N23
Assay: Inhibition of mouse carbonic anhydrase 15 by stopped flow CO2 hydration assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 248.23, ALogP 1.46, HBA 5, HBD 1, PSA 76.74, QED 0.66
Compound (SMILES): CCOC(=O)c1cc2ccc(OC)cc2oc1=O
InChIKey: FWFVXBZXJKTVGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 248.23, ALogP 1.98, HBA 5, HBD 0, PSA 65.74, QED 0.61
Compound (SMILES): O=c1ccc2cc(CO)ccc2o1
InChIKey: BPTGMUVORRVIEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration assay
Measurement: Ki = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 176.17, ALogP 1.29, HBA 3, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): O=C1C(c2ccccc2)=[N+]([O-])c2ccccc21
InChIKey: WXFLHMJSSLDOPA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 223.23, ALogP 2.51, HBA 2, HBD 0, PSA 43.14, QED 0.55
Compound (SMILES): Cc1nnc(NN)n(N)c1=O
InChIKey: KFFPBWZQPPESLP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 156.15, ALogP -2.05, HBA 7, HBD 3, PSA 111.85, QED 0.32
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4cc(-c5cccs5)cn(-c5ccccc5)c4=O)nc3)c2cc1OC
InChIKey: WZTFASVDMINVIL-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q9QVP9
Assay: Inhibition of mouse Pyk2 in MC3TC3 cells assessed as increase in calcium level
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 576.63, ALogP 6.57, HBA 9, HBD 1, PSA 104.57, QED 0.22
Compound (SMILES): NCCCCCCCCCCN
InChIKey: YQLZOAVZWJBZSY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 172.32, ALogP 2.02, HBA 2, HBD 2, PSA 52.04, QED 0.52
Compound (SMILES): CNc1ccc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: RMLHDMTUTOMVIX-WUKNDPDISA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 by stopped flow CO2 hydration assay
Measurement: Ki = 9180 nM (pChEMBL 5.039999961853027)
Descriptors: MW 290.35, ALogP 2.79, HBA 5, HBD 2, PSA 96.91, QED 0.85
Compound (SMILES): CN(CS(=O)(=O)[O-])c1ccc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc1.[Na+]
InChIKey: KLIHDSZCFUNFRP-CMBBICFISA-M
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 by stopped flow CO2 hydration assay
Measurement: Ki = 9030 nM (pChEMBL 5.039999961853027)
Descriptors: MW 384.44, ALogP 2.03, HBA 7, HBD 2, PSA 142.49, QED 0.58
Compound (SMILES): NS(=O)(=O)c1cccc(/N=N/c2ccc(O)cc2)c1
InChIKey: HJVKSSWMWPZDOV-CCEZHUSRSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 catalytic domain expressed in Sf9 cells by stopped flow CO2 hydration assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 277.31, ALogP 2.46, HBA 5, HBD 2, PSA 105.11, QED 0.84
Compound (SMILES): Nc1ccc(/N=N/c2cccc(S(N)(=O)=O)c2)cc1
InChIKey: VAOWCMBATGAWIO-FOCLMDBBSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 by stopped flow CO2 hydration assay
Measurement: Ki = 8680 nM (pChEMBL 5.059999942779541)
Descriptors: MW 276.32, ALogP 2.33, HBA 5, HBD 2, PSA 110.9, QED 0.66
Compound (SMILES): CN(C)c1ccc(/N=N/c2cccc(S(N)(=O)=O)c2)cc1
InChIKey: AZWGZSIGPVBVHJ-WUKNDPDISA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 catalytic domain expressed in Sf9 cells by stopped flow CO2 hydration assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 304.38, ALogP 2.82, HBA 5, HBD 1, PSA 88.12, QED 0.88
Compound (SMILES): CNc1ccn(-c2ccccc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cn1
InChIKey: DSTDNBAORRODRL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 523.55, ALogP 4.88, HBA 9, HBD 2, PSA 116.6, QED 0.3
Compound (SMILES): NS(=O)(=O)c1cccc(/N=N/c2ccc(NCS(=O)(=O)[O-])cc2)c1.[Na+]
InChIKey: ISSUYOHGSQTGCE-CMBBICFISA-M
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 by stopped flow CO2 hydration assay
Measurement: Ki = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 370.41, ALogP 2.01, HBA 7, HBD 3, PSA 151.28, QED 0.52
Compound (SMILES): CN(CS(=O)(=O)[O-])c1ccc(/N=N/c2cccc(S(N)(=O)=O)c2)cc1.[Na+]
InChIKey: LMFUVMZOQGPKKM-CMBBICFISA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 catalytic domain expressed in Sf9 cells by stopped flow CO2 hydration assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 384.44, ALogP 2.03, HBA 7, HBD 2, PSA 142.49, QED 0.58
Compound (SMILES): O=S(=O)([O-])CNc1ccccc1.[Na+]
InChIKey: AJSINQAAKNYUDA-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 catalytic domain expressed in Sf9 cells by stopped flow CO2 hydration assay
Measurement: Ki = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 187.22, ALogP 0.94, HBA 3, HBD 2, PSA 66.4, QED 0.69
Compound (SMILES): CN(CS(=O)(=O)[O-])c1ccccc1.[Na+]
InChIKey: XIDHWXUDYZMZID-UHFFFAOYSA-M
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 by stopped flow CO2 hydration assay
Measurement: Ki = 9110 nM (pChEMBL 5.039999961853027)
Descriptors: MW 201.25, ALogP 0.97, HBA 3, HBD 1, PSA 57.61, QED 0.74
Compound (SMILES): COc1ccc(-c2cc3ccccc3[nH]2)cc1
InChIKey: BHCBPEBRFMLOND-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 223.28, ALogP 3.84, HBA 1, HBD 1, PSA 25.02, QED 0.7
Compound (SMILES): COc1ccc2[nH]c(-c3ccccc3)cc2c1
InChIKey: XLYAWBZMLNSOBU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 223.28, ALogP 3.84, HBA 1, HBD 1, PSA 25.02, QED 0.7
Compound (SMILES): Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)CC3c1ccccc1
InChIKey: SVSTYSYPFVAERR-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 334.4, ALogP 3.53, HBA 5, HBD 2, PSA 91.8, QED 0.71
Compound (SMILES): Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)CC3c1ccccc1Cl
InChIKey: LUTXIHFTNWRKIR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.85, ALogP 4.19, HBA 5, HBD 2, PSA 91.8, QED 0.67
Compound (SMILES): Cc1c(C#N)c(Cl)nc2c3c(sc12)NC(=O)CC3c1ccccc1Cl
InChIKey: RWOFRSMYUDDPAI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor expressed in CV-1 cells by MMTV luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.28, ALogP 5.26, HBA 4, HBD 1, PSA 65.78, QED 0.58
Compound (SMILES): CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccc(-c3ccccc3C)cc2)C(N)=O)cc1
InChIKey: FQOJQWPQOOFFLK-SWNSGIGISA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at glucagon receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1527.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O
InChIKey: HRPOQXWQRXFQTM-XWLPCZSASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1 receptor (unknown origin) expressed in HEK293 cells
Measurement: EC50 = 0.0218 nM (pChEMBL 10.65999984741211)
Descriptors: MW 4187.62
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccccc3)cc2N)cc1
InChIKey: FQICFDBMQBCJDT-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.39, ALogP 1.93, HBA 8, HBD 1, PSA 113.51, QED 0.68
Compound (SMILES): Cc1cc(OC(=O)c2ccccc2)n(CCC#N)n1
InChIKey: GUZMAFFEUZOWIP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 255.28, ALogP 2.32, HBA 5, HBD 0, PSA 67.91, QED 0.79
Compound (SMILES): COc1cccc([C@]2(O)CCCC[C@H]2CN2CC[C@@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@@H](OC)C2)c1
InChIKey: POJMJIIKSJRQPV-QZOFJNMOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human recombinant 5-HT3 receptor expressed in HEK293 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.08, ALogP 3.84, HBA 7, HBD 3, PSA 106.28, QED 0.44
Compound (SMILES): COC1=CC(=O)O[C@@H](/C=C/c2ccc3c(c2)OCO3)C1
InChIKey: GTEXBOVBADJOQH-FWEMWIAWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 274.27, ALogP 2.27, HBA 5, HBD 0, PSA 53.99, QED 0.79