lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1ccc(-c2ccccn2)c2c1C(=O)CC(C)C2
InChIKey: RCPDOEFGDWHVCA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 283.4, ALogP 4.24, HBA 3, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): CC1CC(=O)c2c(Sc3cccs3)ccc(-c3ccccn3)c2C1
InChIKey: AOZALWRGTMILIK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 351.5, ALogP 5.73, HBA 4, HBD 0, PSA 29.96, QED 0.6
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCc1ccc(Cl)cc1)CC(=O)O
InChIKey: LZZPPPZINPSHEI-VQCFNYAOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Tested for binding affinity towards cholecystokinin type A receptor in rat pancreas by displacement of [3H]pCCK-8 radioligand
Measurement: Ki = 1232 nM (pChEMBL 5.909999847412109)
Descriptors: MW 592.14, ALogP 5.83, HBA 4, HBD 3, PSA 111.73, QED 0.27
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cc(-c6ccccc6)ccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: LAFAZHYCYGLKBS-OPHJQFGOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from morphine-sensitive Opioid receptor delta 1 (presence of 300 nM DELT-II) of rat brain membranes
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 490.6, ALogP 5.24, HBA 4, HBD 3, PSA 68.72, QED 0.37
Compound (SMILES): COc1nc(CSc2ccc(-c3nccs3)c3c2C(=O)CC(C)C3)ns1
InChIKey: XBXOXHQNEMHVJF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 403.55, ALogP 4.73, HBA 8, HBD 0, PSA 64.97, QED 0.57
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cc(C)cc(Br)c1)O2)C(C)=CC(C)(C)N3
InChIKey: JLRMPPDXUOKHKL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Glucocorticoid-induced aromatase activity in human skin fibroblasts
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 476.41, ALogP 7.52, HBA 3, HBD 1, PSA 30.49, QED 0.41
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5ccc(/C=C/c6ccccn6)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: BXJRBGNXZAKXLL-NIHFJDDDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from morphine-sensitive Opioid receptor delta 1 (presence of 300 nM DELT-II) of rat brain membranes
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 517.63, ALogP 5.14, HBA 5, HBD 3, PSA 81.61, QED 0.35
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5ccc(Oc6ccccc6)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: VRPOLMJTYHGPAL-OPHJQFGOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from morphine-sensitive Opioid receptor delta 1 (presence of 300 nM DELT-II) of rat brain membranes
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 506.6, ALogP 5.36, HBA 5, HBD 3, PSA 77.95, QED 0.35
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cccc(OCc6ccccc6)c5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: BNKGLONSJXLHNY-HYXRUMHWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from morphine-sensitive Opioid receptor delta 1 (presence of 300 nM DELT-II) of rat brain membranes
Measurement: Ki = 74.1 nM (pChEMBL 7.130000114440918)
Descriptors: MW 520.63, ALogP 5.15, HBA 5, HBD 3, PSA 77.95, QED 0.34
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cccc(Oc6ccccc6)c5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JEUCGGOZAIJNFG-OBSSAXLPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from morphine-sensitive Opioid receptor delta 1 (presence of 300 nM DELT-II) of rat brain membranes
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 506.6, ALogP 5.36, HBA 5, HBD 3, PSA 77.95, QED 0.35
Compound (SMILES): CC1CC(=O)c2c(SCc3ncn(C)n3)ccc(-c3nccs3)c2C1
InChIKey: OXUTXRZFYPFZEZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 370.5, ALogP 4, HBA 7, HBD 0, PSA 60.67, QED 0.65
Compound (SMILES): CSc1ccc(-c2ccccn2)c2c1C(=O)CC(C)(C)C2
InChIKey: NRCNHRJESVKFJO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 297.42, ALogP 4.63, HBA 3, HBD 0, PSA 29.96, QED 0.76
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5c(-c6ccccc6)cccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: PKDUVBIPSGHDLQ-OBSSAXLPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from morphine-sensitive Opioid receptor delta 1 (presence of 300 nM DELT-II) of rat brain membranes
Measurement: Ki = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 490.6, ALogP 5.24, HBA 4, HBD 3, PSA 68.72, QED 0.37
Compound (SMILES): CCN(CC)C(=O)c1ccccc1NCC1=NCCN1
InChIKey: JQBLEBHNQPKFKG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Concentration required for 50% inhibition of binding against Alpha-1A adrenergic receptor in human
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 274.37, ALogP 1.58, HBA 4, HBD 2, PSA 56.73, QED 0.83
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5ccc(-c6ccccc6)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: KLYHOTNAJOEIKN-OPHJQFGOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from morphine-sensitive Opioid receptor delta 1 (presence of 300 nM DELT-II) of rat brain membranes
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 490.6, ALogP 5.24, HBA 4, HBD 3, PSA 68.72, QED 0.37
Compound (SMILES): O=C(c1cc(COCc2ccccc2)on1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: QVVDNCZGGYXLLJ-UIOOFZCWSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity determined against prolyl oligopeptidase (PO) in human
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 517.58, ALogP 4.37, HBA 7, HBD 0, PSA 102.18, QED 0.39
Compound (SMILES): CCSc1ccc(-c2ccccn2)c2c1C(=O)CCC2
InChIKey: GIWBACLLMIJHCB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 283.4, ALogP 4.38, HBA 3, HBD 0, PSA 29.96, QED 0.78
Compound (SMILES): CCN(C)C(=O)c1ccccc1NCC1=NCCN1
InChIKey: MJGIIZLIKBMVQO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Concentration required for 50% inhibition of binding against Alpha-1A adrenergic receptor in human
Measurement: IC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 260.34, ALogP 1.19, HBA 4, HBD 2, PSA 56.73, QED 0.84
Compound (SMILES): CCCCNC(=O)c1ccccc1NCC1=NCCN1
InChIKey: PIZWZQQKQFIBPD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Concentration required for 50% inhibition of binding against Alpha-1A adrenergic receptor in human
Measurement: IC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 274.37, ALogP 1.63, HBA 4, HBD 3, PSA 65.52, QED 0.66
Compound (SMILES): CCSc1ccc(-c2ccccn2)c2c1C(=O)CC(C)C2
InChIKey: GXYIMPYRUIKXIS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 297.42, ALogP 4.63, HBA 3, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): CCSc1ccc(-c2cnccn2)c2c1C(=O)CC(C)C2
InChIKey: LGRQUGHDTPHNOB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 298.41, ALogP 4.02, HBA 4, HBD 0, PSA 42.85, QED 0.8
Compound (SMILES): CCSc1ccc(-c2ncco2)c2c1C(=O)CC(C)C2
InChIKey: IMNDRTREIHGIIE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 287.38, ALogP 4.22, HBA 4, HBD 0, PSA 43.1, QED 0.79
Compound (SMILES): CCCNC(=O)c1ccccc1NCC1=NCCN1
InChIKey: CGRLAWJJBVDUOY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against cloned human alpha-1A-adrenoceptor receptors expressed in rat-1 fibroblasts
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 260.34, ALogP 1.24, HBA 4, HBD 3, PSA 65.52, QED 0.72
Compound (SMILES): CC1CC(=O)c2c(SCc3cn[nH]n3)ccc(-c3nccs3)c2C1
InChIKey: SFQDQVWLPSONMD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 356.48, ALogP 3.99, HBA 6, HBD 1, PSA 71.53, QED 0.72
Compound (SMILES): CCCN1CCO[C@H]2c3cc(O)ccc3OC[C@@H]21
InChIKey: YOILXOMTHPUMRG-JSGCOSHPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from human D2L receptor expressed in HEK293 cells after 90 mins by microbeta counting based assay
Measurement: Ki = 7580 nM (pChEMBL 5.119999885559082)
Descriptors: MW 249.31, ALogP 1.94, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): CCSc1ccc(-c2nccs2)c2c1C(=O)CC(C)C2
InChIKey: IREBWVNSEHBJRT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(OC)c4O[C@H]2c2oc4ccccc4c2C[C@@]3(O)C1C5
InChIKey: LAVVYFYZWOMWFT-NNMXSAHVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from Opioid receptor kappa 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.52, ALogP 4.31, HBA 5, HBD 1, PSA 55.07, QED 0.63
Compound (SMILES): O=c1ccsn1-c1ccccc1
InChIKey: VFUQPOSQUAVDEZ-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 = 13513.67 nM (pChEMBL 4.869999885559082)
Descriptors: MW 177.23, ALogP 1.9, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CCSc1ccc(-c2cccc[n+]2[O-])c2c1C(=O)CC(C)C2
InChIKey: VJZVGAVVQZUCQU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 313.42, ALogP 3.86, HBA 3, HBD 0, PSA 44.01, QED 0.49
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(OC)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(O)C1C5
InChIKey: SVFVXLQUTFNIGW-FKKYHJNPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 501.03, ALogP 5.28, HBA 5, HBD 1, PSA 54.82, QED 0.49
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1ccccc1)O2)C(C)=CC(C)(C)N3
InChIKey: JLKOGSSZSBFPNY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for androgen receptor
Measurement: Ki = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 383.49, ALogP 6.45, HBA 3, HBD 1, PSA 30.49, QED 0.55
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cc(OCc6ccccc6)ccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: KTXWLWWFYDYESF-MNKNVGQRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from morphine-sensitive Opioid receptor delta 1 (presence of 300 nM DELT-II) of rat brain membranes
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 520.63, ALogP 5.15, HBA 5, HBD 3, PSA 77.95, QED 0.34
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5c(Oc6ccccc6)cccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: SSFSWVIFTITAGI-OBSSAXLPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from morphine-sensitive Opioid receptor delta 1 (presence of 300 nM DELT-II) of rat brain membranes
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 506.6, ALogP 5.36, HBA 5, HBD 3, PSA 77.95, QED 0.35
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5c(OCc6ccccc6)cccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: RXOYYGMYKUAUNP-HYXRUMHWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from morphine-sensitive Opioid receptor delta 1 (presence of 300 nM DELT-II) of rat brain membranes
Measurement: Ki = 73.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 520.63, ALogP 5.15, HBA 5, HBD 3, PSA 77.95, QED 0.34
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cc(C)cc(C)c1)O2)C(C)=CC(C)(C)N3
InChIKey: BFFNEJBHCHAMGY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Glucocorticoid-induced aromatase activity in human skin fibroblasts
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 411.55, ALogP 7.07, HBA 3, HBD 1, PSA 30.49, QED 0.49
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5ccc(OCc6ccccc6)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: UWZCXFMGRUEOHE-MNKNVGQRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from morphine-sensitive Opioid receptor delta 1 (presence of 300 nM DELT-II) of rat brain membranes
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 520.63, ALogP 5.15, HBA 5, HBD 3, PSA 77.95, QED 0.34
Compound (SMILES): OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3ccccc3)CC2)CC1
InChIKey: QWOWPFGONZKUAH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Inhibitory concentration required against 5-hydroxytryptamine 1D receptor in bovine caudate using [3H]5-HT
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 394.52, ALogP 3.36, HBA 5, HBD 1, PSA 45.17, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(CN)cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO
InChIKey: LLNRGZBDXFVPFY-VXKWHMMOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Binding affinity against cathepsin B
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 439.56, ALogP 1.97, HBA 5, HBD 4, PSA 121.52, QED 0.4
Compound (SMILES): OCCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(C(F)(F)F)cc32)CC1
InChIKey: JSBWGXQXCRYYTG-PZJWPPBQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for the inhibition of [3H]spiperone binding to dopamine D2 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 408.44, ALogP 4.03, HBA 3, HBD 1, PSA 26.71, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(N)=O
InChIKey: NOOJLZTTWSNHOX-UWVGGRQHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitor constant of compound for low affinity component of [3H]spiroperidol/N-propylnorapomorphine binding to Dopamine receptor D2 in presence of Gpp(NH)p
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 284.36, ALogP -1.13, HBA 4, HBD 4, PSA 113.32, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)c1ccc(CN)cc1)C(C)CC)C(=O)CO
InChIKey: JJYZCBORPVSLNL-WGAGKFISSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Binding affinity against cathepsin B
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 391.51, ALogP 1.53, HBA 5, HBD 4, PSA 121.52, QED 0.43
Compound (SMILES): CCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO
InChIKey: SWDBTDNRUQLZFB-BUQVANKGSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Binding affinity against cathepsin B
Measurement: Ki = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 440.54, ALogP 3.01, HBA 5, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): CCC(C)[C@H](NC(=O)c1cccc(C(N)=O)c1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO
InChIKey: JYBPZVHLFOMEHP-OIGSQQCRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Binding affinity against cathepsin B
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 453.54, ALogP 1.61, HBA 5, HBD 4, PSA 138.59, QED 0.39
Compound (SMILES): Nc1nc(N)c2nc(CN3CCN(Cc4ccccc4)CC3)nnc2n1
InChIKey: IDGWYMMARYUEBB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: In vitro inhibitory concentration required against Leukocyte antigen related receptor phosphatase (LAR) in the presence of 300 nM DTT
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 351.42, ALogP 0.3, HBA 9, HBD 2, PSA 122.97, QED 0.68
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)c1cccc(C(N)=O)c1)C(C)CC)C(=O)CO
InChIKey: HIIHCLZTHBBBAH-DLJHKNHVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Binding affinity against cathepsin B
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 405.5, ALogP 1.17, HBA 5, HBD 4, PSA 138.59, QED 0.41
Compound (SMILES): CC(C)C[C@@H](C(=O)N1CCCCC1)[C@H](CN(C)S(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)NO
InChIKey: OHZMUNMVWGUMMY-PKTZIBPZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of HNC MMP-8
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 532.71, ALogP 3.32, HBA 6, HBD 2, PSA 110.26, QED 0.36
Compound (SMILES): CC(C)C[C@@H](C(=O)N1CCCCC1)[C@H](CN(C)S(C)(=O)=O)C(=O)NO
InChIKey: OVICMAJBKGLSNC-KGLIPLIRSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of HNC MMP-8
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 377.51, ALogP 0.67, HBA 5, HBD 2, PSA 107.02, QED 0.48
Compound (SMILES): CC(C)C[C@@H](C(=O)N(C)C)[C@H](CN(C)S(C)(=O)=O)C(=O)NO
InChIKey: CVJMAXDBGIRLPL-MNOVXSKESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Coll-3 MMP-13
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 337.44, ALogP -0.25, HBA 5, HBD 2, PSA 107.02, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N2CCCCC2)cc1
InChIKey: MVEPSFJZKBVDHV-UXHICEINSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of HNC MMP-8
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 469.6, ALogP 2.11, HBA 6, HBD 2, PSA 116.25, QED 0.4
Compound (SMILES): CCS(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1CCCCC1
InChIKey: ZNTBEHZFMMNDRG-CABCVRRESA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of HNC MMP-8
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 391.53, ALogP 1.06, HBA 5, HBD 2, PSA 107.02, QED 0.45
Compound (SMILES): CC(C)C[C@@H](C(=O)N1CCOCC1)[C@H](CN1C(=O)c2ccccc2C1=O)C(=O)NO
InChIKey: NFRICHJLQIOONF-SJORKVTESA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of HNC MMP-8
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 417.46, ALogP 0.93, HBA 6, HBD 2, PSA 116.25, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC2CCCC2)C(=O)N2CCCCC2)cc1
InChIKey: IRBWGGQXMBAYQL-YADHBBJMSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of HNC MMP-8
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 495.64, ALogP 2.65, HBA 6, HBD 2, PSA 116.25, QED 0.38
Compound (SMILES): CCS(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1
InChIKey: ZVAKMIZOMSWYGQ-SJORKVTESA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of HNC MMP-8
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 417.57, ALogP 1.6, HBA 5, HBD 2, PSA 107.02, QED 0.44
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(O)c4O[C@H]2c2oc4ccccc4c2C[C@@]3(O)C1C5
InChIKey: BBXYTWYGJXPWTP-RFTKNZGOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 415.49, ALogP 4, HBA 5, HBD 2, PSA 66.07, QED 0.62
Compound (SMILES): CNC(=O)c1ccccc1NCC1=NCCN1
InChIKey: SPDFYEGKQZMPHC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Concentration required for 50% inhibition of binding against Alpha-1A adrenergic receptor in human
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 232.29, ALogP 0.46, HBA 4, HBD 3, PSA 65.52, QED 0.71
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC3CCCC3)C(=O)N3CCCCC3)cccc12
InChIKey: ZRDGYJAMDSHROJ-RPBOFIJWSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of HNC MMP-8
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 558.75, ALogP 3.86, HBA 6, HBD 2, PSA 110.26, QED 0.34
Compound (SMILES): CCCN(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)S(C)(=O)=O
InChIKey: PTYZKNZXNKWTEF-MSOLQXFVSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of HNC MMP-8
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 431.6, ALogP 1.99, HBA 5, HBD 2, PSA 107.02, QED 0.41
Compound (SMILES): CS(=O)(=O)N(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)C1CC1
InChIKey: QHRUJPVXLYJUEM-MSOLQXFVSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of HNC MMP-8
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 429.58, ALogP 1.74, HBA 5, HBD 2, PSA 107.02, QED 0.43
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(OC)c4O[C@H]2c2n[nH]cc2C[C@@]3(O)C1C5
InChIKey: KIKDBGIHSKQHMV-WTZMOYRQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 379.46, ALogP 2.28, HBA 5, HBD 2, PSA 70.61, QED 0.8
Compound (SMILES): CN(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)S(=O)(=O)C(F)(F)F
InChIKey: LRVIJTRFTUQDKW-CABCVRRESA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of HNC MMP-8
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 457.52, ALogP 2.1, HBA 5, HBD 2, PSA 107.02, QED 0.43
Compound (SMILES): CS(=O)(=O)N(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)C1CCCC1
InChIKey: ARFFCGXUOISSHZ-UXHICEINSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of HNC MMP-8
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 457.64, ALogP 2.52, HBA 5, HBD 2, PSA 107.02, QED 0.41
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(O)ccc3SC[C@@H]21
InChIKey: OMQYELRKBALQJF-GXTWGEPZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Agonist activity by measuring the [3H]thymidine uptake against Dopamine receptor D2L from rat
Measurement: EC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 265.38, ALogP 2.65, HBA 4, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): CCCN1CCO[C@H]2c3cc(O)ccc3SC[C@@H]21
InChIKey: OMQYELRKBALQJF-JSGCOSHPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for binding affinity by measuring displacement of [3H]8-OH-DPAT from rat serotonin 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 265.38, ALogP 2.65, HBA 4, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(O)ccc3SC[C@H]21
InChIKey: OMQYELRKBALQJF-TZMCWYRMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for binding affinity by measuring displacement of [3H]8-OH-DPAT from rat serotonin 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 265.38, ALogP 2.65, HBA 4, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): Nc1ncnc2c1ncn2CCO
InChIKey: VAQOTZQDXZDBJK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.18, ALogP -0.6, HBA 6, HBD 2, PSA 89.85, QED 0.64
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cccc(OC(=O)N(C)C)c1)O2)C(C)=CC(C)(C)N3
InChIKey: VAGCBEBNRFICRM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for androgen receptor
Measurement: Ki = 3066 nM (pChEMBL 5.510000228881836)
Descriptors: MW 470.57, ALogP 6.51, HBA 5, HBD 1, PSA 60.03, QED 0.47
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccccc1)Oc1ccc(Cl)cc1-3
InChIKey: ANIOYQXTAMMUKZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity for progesterone receptor
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 387.91, ALogP 7.1, HBA 2, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): C[N+](C)(C)CC(=O)O
InChIKey: KWIUHFFTVRNATP-UHFFFAOYSA-O
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 118.16, ALogP -0.22, HBA 1, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): Cc1csc(/N=C/c2ccc([N+](=O)[O-])cc2)n1
InChIKey: USLUAHPXKJTFST-WUXMJOGZSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 247.28, ALogP 3.11, HBA 5, HBD 0, PSA 68.39, QED 0.48
Compound (SMILES): CC(C)OC(=O)c1ccccc1NCC1=NCCN1
InChIKey: OZXBSTCCARQDBM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Concentration required for 50% inhibition of binding against Alpha-1A adrenergic receptor in human
Measurement: IC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 261.32, ALogP 1.67, HBA 5, HBD 2, PSA 62.72, QED 0.79
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(C(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCc1ccc(Cl)cc1Cl)CC(=O)O
InChIKey: UIISAWYHPZCXHX-VKXCFGGISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Tested for binding affinity towards cholecystokinin type A receptor in rat pancreas by displacement of [3H]pCCK-8 radioligand
Measurement: Ki = 1224 nM (pChEMBL 5.909999847412109)
Descriptors: MW 611.57, ALogP 6.55, HBA 4, HBD 2, PSA 99.7, QED 0.2
Compound (SMILES): COCOc1cccc(C2Oc3cccc(OC)c3-c3ccc4c(c32)C(C)=CC(C)(C)N4)c1
InChIKey: AKWLHIKHZRXJAM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Glucocorticoid-induced aromatase activity in human skin fibroblasts
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 443.54, ALogP 6.43, HBA 5, HBD 1, PSA 48.95, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO
InChIKey: RUWQYEKJNXOXMW-VXKWHMMOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Binding affinity against cathepsin B
Measurement: Ki = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 440.54, ALogP 3.01, HBA 5, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: XOKJUSAYZUAMGJ-WOUKDFQISA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 291.27, ALogP -1.5, HBA 9, HBD 4, PSA 150.44, QED 0.52
Compound (SMILES): Nc1nc(N)c2nc(CN3CCN(Cc4ccc(-c5ccccc5)cc4)CC3)nnc2n1
InChIKey: DZEQIAGNCDPNJU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: In vitro inhibitory concentration required against Leukocyte antigen related receptor phosphatase (LAR) in the presence of 300 nM DTT
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.52, ALogP 1.96, HBA 9, HBD 2, PSA 122.97, QED 0.49
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCOCC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: QSRYPQMSBYPAQC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 496.59, ALogP 3.85, HBA 7, HBD 1, PSA 106.03, QED 0.21
Compound (SMILES): COc1ccc(/C=C/C(=O)O)cc1
InChIKey: AFDXODALSZRGIH-QPJJXVBHSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 178.19, ALogP 1.79, HBA 2, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): C[C@H](NC(=O)/C=C/c1ccccc1)c1cccc(N2CCOCC2)c1
InChIKey: QMIMHUDEVKGOTQ-DVQDXYAYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human Cytochrome P450 1A2
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 336.44, ALogP 3.41, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): Cc1cccnc1NC(P(C)(=O)O)P(=O)(O)O
InChIKey: VSTKZMZIQPQQSU-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 280.16, ALogP 1.16, HBA 4, HBD 4, PSA 119.75, QED 0.61
Compound (SMILES): CCN(CC)Cc1nnc2nc(N)nc(N)c2n1
InChIKey: YQHZTGWSLGCDMD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: In vitro inhibitory concentration required against Leukocyte antigen related receptor phosphatase (LAR) in the presence of 300 nM DTT
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 248.29, ALogP -0.18, HBA 8, HBD 2, PSA 119.73, QED 0.76
Compound (SMILES): CN(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)S(=O)(=O)c1cccc2ccccc12
InChIKey: FCGVXISUYVDDPU-RPWUZVMVSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of HNC MMP-8
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 515.68, ALogP 3.79, HBA 5, HBD 2, PSA 107.02, QED 0.39
Compound (SMILES): Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: WHSIXKUPQCKWBY-IOSLPCCCSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WID5
Assay: Inhibition of wild-type N-terminal TEV cleavage site-fused/His-tagged Mycobacterium tuberculosis H37Rv adenosine kinase expressed in Escherichia coli BL21 (DE3) using adenosine as substrate in presence of ATP and PEP by pyruvate kinase-lactate dehydrogenase coupled UV-vis spectrophotometric method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 392.15, ALogP -0.77, HBA 8, HBD 4, PSA 126.65, QED 0.49
Compound (SMILES): CSCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIKey: RJWLAIMXRBDUMH-ULQDDVLXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease expressed in Escherichia coli BL21(DE3) by FRET analysis
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 401.57, ALogP 1.5, HBA 5, HBD 3, PSA 104.37, QED 0.41
Compound (SMILES): CN(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)S(C)(=O)=O
InChIKey: MVRHXCGLUWVMKH-CVEARBPZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of HNC MMP-8
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.55, ALogP 1.21, HBA 5, HBD 2, PSA 107.02, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCN(OC(=O)C(C)(C)C)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: FUYGKZYSHSZHFI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 595.72, ALogP 4.64, HBA 9, HBD 1, PSA 126.34, QED 0.15
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC2CCCC2)C(=O)N2CCOCC2)cc1
InChIKey: GWEITLSXCOXESW-RTWAWAEBSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of HNC MMP-8
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 497.61, ALogP 1.49, HBA 7, HBD 2, PSA 125.48, QED 0.37
Compound (SMILES): CN(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCOCC1)S(C)(=O)=O
InChIKey: OEPLGUBYTRYCJX-CABCVRRESA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of HNC MMP-8
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 405.52, ALogP 0.05, HBA 6, HBD 2, PSA 116.25, QED 0.44
Compound (SMILES): CN(C)S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1
InChIKey: YLYMDJMYRSEUOA-SJORKVTESA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of HNC MMP-8
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 432.59, ALogP 1.06, HBA 5, HBD 2, PSA 110.26, QED 0.42
Compound (SMILES): CN(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OKYUILRERWOFCH-RTWAWAEBSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of HNC MMP-8
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 500.06, ALogP 3.29, HBA 5, HBD 2, PSA 107.02, QED 0.4
Compound (SMILES): CC(C)S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1
InChIKey: ZBTKKYFIZQHNDQ-MSOLQXFVSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of HNC MMP-8
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 431.6, ALogP 1.99, HBA 5, HBD 2, PSA 107.02, QED 0.43
Compound (SMILES): CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N[C@H](C)C(=O)O
InChIKey: JTOZWTDCDPQQIV-INTSVSHNSA-N
Target: Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P67774
Assay: Inhibitory concentration against protein phosphatase 2A (PP2A) using pNPP assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 444.57, ALogP 3.11, HBA 4, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): COc1cc2c(cc1O)CCN1Cc3c(ccc(O)c3OC)C[C@@H]21
InChIKey: OPLHOPJAFJJLPX-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from 5-HT2A receptor (unknown origin) expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 327.38, ALogP 2.77, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2cc(C)cc(C(C)C)c2)C(=O)N1
InChIKey: YINOLIYDTHQXKP-PKTNWEFCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Concentration required to inhibit the release of tumor necrosis factor -alpha (TNF-alpha) in THP-1 cellular assay.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 537.7, ALogP 4.22, HBA 5, HBD 4, PSA 116.76, QED 0.31
Compound (SMILES): Sc1nc2cc(Cl)ccc2o1
InChIKey: BOBIZYYFYLLRAH-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 185.63, ALogP 2.77, HBA 3, HBD 1, PSA 26.03, QED 0.64
Compound (SMILES): CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
InChIKey: WEXRUCMBJFQVBZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 226.28, ALogP 1.18, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
InChIKey: GPKJTRJOBQGKQK-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: DRUGMATRIX: Histamine H2 radioligand binding (ligand: [125I] Aminopotentidine)
Measurement: IC50 = 3535 nM (pChEMBL 5.449999809265137)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
InChIKey: VIROVYVQCGLCII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 226.28, ALogP 1.18, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): CCC1(CC)C(=O)NC(=O)N(C)C1=O
InChIKey: FWJKNZONDWOGMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.22, ALogP 0.5, HBA 3, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1
InChIKey: ANTSCNMPPGJYLG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.76, ALogP 2.95, HBA 3, HBD 1, PSA 50.46, QED 0.65
Compound (SMILES): O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1
InChIKey: DGBIGWXXNGSACT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.72, ALogP 3.04, HBA 4, HBD 1, PSA 84.6, QED 0.68
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C
InChIKey: NHUHCSRWZMLRLA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.31, ALogP 1.67, HBA 5, HBD 2, PSA 98.22, QED 0.82
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1
InChIKey: VLYWMPOKSSWJAL-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 280.31, ALogP 0.87, HBA 6, HBD 2, PSA 107.2, QED 0.8
Compound (SMILES): C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O
InChIKey: UZVHFVZFNXBMQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 224.26, ALogP 0.96, HBA 3, HBD 2, PSA 75.27, QED 0.55
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(N)cc1
InChIKey: SKIVFJLNDNKQPD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 214.25, ALogP 0.09, HBA 4, HBD 2, PSA 89.26, QED 0.68
Compound (SMILES): COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12
InChIKey: XCPGHVQEEXUHNC-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.47, ALogP 4.51, HBA 5, HBD 2, PSA 80.32, QED 0.49
Compound (SMILES): C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
InChIKey: AVOLMBLBETYQHX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.14, ALogP 3.61, HBA 3, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
InChIKey: TZBJGXHYKVUXJN-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 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC
InChIKey: GFNNBHLJANVSQV-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 315.76, ALogP 4.04, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1
InChIKey: HEMJJKBWTPKOJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.34, ALogP 3.57, HBA 2, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O
InChIKey: FELGMEQIXOGIFQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by patch clamp technique
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 293.37, ALogP 3.13, HBA 4, HBD 0, PSA 39.82, QED 0.73
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12
InChIKey: ZQSIJRDFPHDXIC-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: URLZCHNOLZSCCA-VABKMULXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at FLAG-tagged mouse mu opioid receptor expressed in human HEK293 cells assessed as inhibition of forskolin stimulated cAMP production preincubated for 20 mins followed by forskolin stimulation and measured after 15 mins by GloSensor assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 555.63, ALogP -0.16, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: QWCRAEMEVRGPNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Compound was evaluated for the binding affinity towards 5-hydroxytryptamine 2A receptor using [3H]-ketanserin radioligand.
Measurement: Ki = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 385.51, ALogP 2.09, HBA 6, HBD 0, PSA 69.64, QED 0.55
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12
InChIKey: FXNFHKRTJBSTCS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 1204 nM (pChEMBL 5.920000076293945)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: REFJWTPEDVJJIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human CA14 by stopped-flow CO2 hydration assay
Measurement: Ki = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.43