lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1cc(Oc2c(I)cc(CP(=O)(O)O)cc2I)ccc1O
InChIKey: DNPNACPXAAGJJZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 574.09, ALogP 5.19, HBA 3, HBD 3, PSA 86.99, QED 0.34
Compound (SMILES): O=P(O)(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: PYHCZIXNZWZCBY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 657.9, ALogP 4.68, HBA 3, HBD 3, PSA 86.99, QED 0.33
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(OCP(=O)(O)O)cc2Br)ccc1O
InChIKey: KHQSAJNTRGEQEQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay
Measurement: Ki = 2.51 nM (pChEMBL 8.600000381469727)
Descriptors: MW 496.09, ALogP 5.35, HBA 4, HBD 3, PSA 96.22, QED 0.47
Compound (SMILES): CC(C)c1cc(Oc2c(I)cc(OCP(=O)(O)O)cc2I)ccc1O
InChIKey: RDLLRWXCZWZHEC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 590.09, ALogP 5.03, HBA 4, HBD 3, PSA 96.22, QED 0.32
Compound (SMILES): Cc1cc(OCP(=O)(O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: NHIDWXMLJGPDMM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 366.35, ALogP 4.44, HBA 4, HBD 3, PSA 96.22, QED 0.65
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(NCP(=O)(O)O)cc2Cl)ccc1O
InChIKey: VBUJXSSBBJJPKZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay
Measurement: Ki = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 406.2, ALogP 5.16, HBA 4, HBD 4, PSA 99.02, QED 0.49
Compound (SMILES): CC(CCOC(=O)C1CC1)N(C)C.O=C(O)C(=O)O
InChIKey: UENXJDODFCXESP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 185.27, ALogP 1.28, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CC(CCOC(=O)c1ccccc1)N(C)C.Cl
InChIKey: XKYPBBXBNHNEGY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 221.3, ALogP 2.18, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIKey: UYJNQQDJUOUFQJ-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of Pyk2 kinase (unknown origin) by bioluminescent ADP-Glo kinase assay
Measurement: IC50 = 16.95 nM (pChEMBL 7.769999980926514)
Descriptors: MW 468.95, ALogP 3.82, HBA 8, HBD 3, PSA 100.64, QED 0.48
Compound (SMILES): COc1cccc([C@H]2CC[C@H](N3CCN(c4ccccn4)CC3)CC2)c1
InChIKey: SHEZXZSIBXLQMP-KESTWPANSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](-)-(S)-emopamil from EBP in guinea pig liver membrane
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 351.49, ALogP 3.94, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): COc1ccc([C@H]2CC[C@H](N3CCN(c4ccccn4)CC3)CC2)cc1
InChIKey: PQGLTWUOVHNAGW-KESTWPANSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](-)-(S)-emopamil from EBP in guinea pig liver membrane
Measurement: Ki = 71.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 351.49, ALogP 3.94, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): c1ccc([C@H]2CC[C@@H](N3CCN(c4ccccn4)CC3)CC2)cc1
InChIKey: FSAWWDNTYVTGLO-BGYRXZFFSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](-)-(S)-emopamil from EBP in guinea pig liver membrane
Measurement: Ki = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 321.47, ALogP 3.93, HBA 3, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): c1ccc([C@H]2CC[C@H](N3CCN(c4ccccn4)CC3)CC2)cc1
InChIKey: FSAWWDNTYVTGLO-MXVIHJGJSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](-)-(S)-emopamil from EBP in guinea pig liver membrane
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 321.47, ALogP 3.93, HBA 3, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): Cc1ccccc1[C@H]1CC[C@@H](N2CCN(c3ccccn3)CC2)CC1
InChIKey: ISKQMAXCHQFYHK-BGYRXZFFSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](-)-(S)-emopamil from EBP in guinea pig liver membrane
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 335.49, ALogP 4.24, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: BMCQMVFGOVHVNG-TUFAYURCSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.56, ALogP 3.13, HBA 6, HBD 2, PSA 100.9, QED 0.65
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(NCP(=O)(O)O)cc2Br)ccc1O
InChIKey: YZCJJTBDQXIRJA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay
Measurement: Ki = 1.51 nM (pChEMBL 8.819999694824219)
Descriptors: MW 495.1, ALogP 5.38, HBA 4, HBD 4, PSA 99.02, QED 0.4
Compound (SMILES): CN1C(=O)/C(=C/c2ccccc2)SC1=S
InChIKey: WGWHJLDAXAFZNG-CLFYSBASSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichia coli BL21 by Cheng-Prusoff analysis
Measurement: Ki = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 235.33, ALogP 2.52, HBA 3, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cccc([N+](=O)[O-])c1O
InChIKey: YSONDVUDUHZIBU-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus thermolysin
Measurement: IC50 = 46989.41 nM (pChEMBL 4.329999923706055)
Descriptors: MW 306.71, ALogP 3.51, HBA 4, HBD 2, PSA 92.47, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccc3nonc3c2)CC1
InChIKey: XKKQDWMQMVRHDS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2L receptor by liquid scintillation counting
Measurement: Ki = 89.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 395.46, ALogP 2.17, HBA 7, HBD 1, PSA 83.73, QED 0.61
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3ccc(-n4ccnc4)cc3)CC2)c1
InChIKey: QSHZDFROGASVTB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2L receptor by liquid scintillation counting
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 433.56, ALogP 3.21, HBA 6, HBD 1, PSA 62.63, QED 0.53
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3ccc4nonc4c3)CC2)c1
InChIKey: NUEKBJSFUOTLCO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2L receptor by liquid scintillation counting
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 409.49, ALogP 2.56, HBA 7, HBD 1, PSA 83.73, QED 0.57
Compound (SMILES): CC(C)NCC(O)COc1ccc2c(c1)CCCN2Cc1ccccc1
InChIKey: JUVWASPQEPNQTK-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at adrenergic beta-3 receptor in human SK-N-MC cells
Measurement: EC50 = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 354.49, ALogP 3.38, HBA 4, HBD 2, PSA 44.73, QED 0.76
Compound (SMILES): Cc1ccccc1[C@H]1CC[C@H](N2CCN(c3ccccn3)CC2)CC1
InChIKey: ISKQMAXCHQFYHK-MXVIHJGJSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](-)-(S)-emopamil from EBP in guinea pig liver membrane
Measurement: Ki = 9.04 nM (pChEMBL 8.039999961853027)
Descriptors: MW 335.49, ALogP 4.24, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIKey: OHXPGWPVLFPUSM-KLRNGDHRSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.53, ALogP 4.07, HBA 4, HBD 1, PSA 88.51, QED 0.77
Compound (SMILES): O=C(O)c1ccccc1Sc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: IKWFQXGEZRZQLT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 388.28, ALogP 4.37, HBA 6, HBD 1, PSA 123.58, QED 0.6
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2ccccc2c1
InChIKey: ATGWUPYXIYFRKP-WQLSENKSSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 271.37, ALogP 3.33, HBA 3, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc3ccccc3c2)S1
InChIKey: YZXMJWJVDAPREH-WQLSENKSSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-2 peptide substrate incubated for 30 mins by kinase-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.3, ALogP 3.16, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cccc2ccccc12
InChIKey: KHWBBJGNDBRXEW-WQLSENKSSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 271.37, ALogP 3.33, HBA 3, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccc(-n3ccnc3)cc2)CC1
InChIKey: RFBKHFYKBNFXJB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2L receptor by liquid scintillation counting
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 419.53, ALogP 2.82, HBA 6, HBD 1, PSA 62.63, QED 0.57
Compound (SMILES): COc1ccc(N2CCN(CCCCNC(=O)c3ccc4nonc4c3)CC2)cc1
InChIKey: DDFNIAVTIHLFOR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2L receptor by liquid scintillation counting
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 409.49, ALogP 2.56, HBA 7, HBD 1, PSA 83.73, QED 0.57
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc(-n2ccnc2)cc1
InChIKey: UILMTLNPQHNZIS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2L receptor by liquid scintillation counting
Measurement: Ki = 5.92 nM (pChEMBL 8.229999542236328)
Descriptors: MW 465.57, ALogP 3.55, HBA 6, HBD 1, PSA 62.63, QED 0.44
Compound (SMILES): COc1ccc(N2CCN(CCCCNC(=O)c3ccc(-n4ccnc4)cc3)CC2)cc1
InChIKey: RLJNOVFKZCYMTH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2L receptor by liquid scintillation counting
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 433.56, ALogP 3.21, HBA 6, HBD 1, PSA 62.63, QED 0.53
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc2nonc2c1
InChIKey: VZGCIZBAKNLDRR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2L receptor by liquid scintillation counting
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 441.51, ALogP 2.9, HBA 7, HBD 1, PSA 83.73, QED 0.48
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(OCCF)c2)CC1)c1ccc(-n2ccnc2)cc1
InChIKey: FVTIZFQEARZLMQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2L receptor by liquid scintillation counting
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 465.57, ALogP 3.55, HBA 6, HBD 1, PSA 62.63, QED 0.44
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(OCCF)c2)CC1)c1ccc2nonc2c1
InChIKey: BCWFLMWROQYMGK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2L receptor by liquid scintillation counting
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 441.51, ALogP 2.9, HBA 7, HBD 1, PSA 83.73, QED 0.48
Compound (SMILES): c1ccc(CC2(c3ccc4cc[nH]c4c3)CCNC2)cc1
InChIKey: VHOZFHYPZOTVKS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 276.38, ALogP 3.64, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): c1ccc(CC2(c3c[nH]c4ccccc34)CCNC2)cc1
InChIKey: DUCJOVLKXCHFKO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 276.38, ALogP 3.64, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): c1ccc(CC2(c3ccc4[nH]ccc4c3)CCNC2)nc1
InChIKey: ABAOWFCFAADMKA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 277.37, ALogP 3.04, HBA 2, HBD 2, PSA 40.71, QED 0.77
Compound (SMILES): Fc1ccc(CC2(c3ccc4[nH]ccc4c3)CCNC2)cc1
InChIKey: RBNFIIOAQFISLC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 294.37, ALogP 3.78, HBA 1, HBD 2, PSA 27.82, QED 0.76
Compound (SMILES): COc1ccc(N2CCc3c(-n4ccc(N5CCNC5=O)n4)cc(C)nc32)c(C)c1
InChIKey: JFHJGXQFESYQGY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO cells assessed as effect on sauvagine-induced cAMP production
Measurement: Kd = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 404.47, ALogP 3.12, HBA 6, HBD 1, PSA 75.52, QED 0.72
Compound (SMILES): COC(=O)CCCN[C@@H](Cn1c(=O)c(-c2cccc(OC)c2F)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: FRLGCDYZXBVROR-SANMLTNESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 645.63, ALogP 5.62, HBA 8, HBD 1, PSA 91.56, QED 0.12
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCC(=O)O)c3ccccc3)c2=O)c1F
InChIKey: HOAMIPKTWNMGQI-QHCPKHFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 603.54, ALogP 4.75, HBA 7, HBD 2, PSA 102.56, QED 0.25
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCC(=O)O)c3ccccc3)c2=O)c1F
InChIKey: HTGWEIMTGKBAKN-DEOSSOPVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 617.57, ALogP 5.14, HBA 7, HBD 2, PSA 102.56, QED 0.23
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F
InChIKey: AXGALHYEZXVPRS-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in RBL1 cells assessed as inhibition of GnRH-stimulated inositol phosphate production
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 581.59, ALogP 4.66, HBA 7, HBD 2, PSA 102.56, QED 0.24
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)[O-])c3ccccc3)c2=O)c1F.[Na+]
InChIKey: DQYGXRQUFSRDCH-UQIIZPHYSA-M
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in RBL1 cells assessed as inhibition of GnRH-stimulated inositol phosphate production
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 631.6, ALogP 5.54, HBA 7, HBD 2, PSA 102.56, QED 0.16
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3Cl)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F
InChIKey: VPAUFXIBDRBNIX-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in RBL1 cells assessed as inhibition of GnRH-stimulated inositol phosphate production
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 598.05, ALogP 5.17, HBA 7, HBD 2, PSA 102.56, QED 0.22
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCCC(=O)O)c3ccccc3)c2=O)c1F
InChIKey: KLOIUBZMBUJOJL-SANMLTNESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 645.63, ALogP 5.93, HBA 7, HBD 2, PSA 102.56, QED 0.14
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@@H](c3ccccc3)N(C)CCCC(=O)O)c2=O)c1F
InChIKey: SSTWFLYMZFXJLL-SANMLTNESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 645.63, ALogP 5.88, HBA 7, HBD 1, PSA 93.77, QED 0.19
Compound (SMILES): CCc1ccc(Cn2c(=O)nc(NCCNC(=N)N)n(Cc3ccc(OC)cc3)c2=O)cc1
InChIKey: FIIIITZGLKCLHY-UHFFFAOYSA-N
Target: Prokineticin receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFJ6
Assay: Displacement of [I125]MIT from PKR2 expressed in CHO cell membrane
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 451.53, ALogP 0.97, HBA 8, HBD 4, PSA 140.05, QED 0.2
Compound (SMILES): CCc1ccc(Cn2c(=O)nc(NCCN)n(Cc3ccc(OC)cc3)c2=O)cc1
InChIKey: SBCYNSAHFDNMMM-UHFFFAOYSA-N
Target: Prokineticin receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFJ6
Assay: Displacement of [I125]MIT from PKR2 expressed in CHO cell membrane
Measurement: Ki = 23422 nM (pChEMBL 4.630000114440918)
Descriptors: MW 409.49, ALogP 1.44, HBA 8, HBD 2, PSA 104.17, QED 0.55
Compound (SMILES): Clc1ccccc1[C@H]1CC[C@@H](N2CCN(c3ccccn3)CC2)CC1
InChIKey: QSUQNNQRYGZRHL-HDICACEKSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](-)-(S)-emopamil from EBP in guinea pig liver membrane
Measurement: Ki = 85.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 355.91, ALogP 4.58, HBA 3, HBD 0, PSA 19.37, QED 0.8
Compound (SMILES): Clc1ccccc1[C@H]1CC[C@H](N2CCN(c3ccccn3)CC2)CC1
InChIKey: QSUQNNQRYGZRHL-IYARVYRRSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](-)-(S)-emopamil from EBP in guinea pig liver membrane
Measurement: Ki = 7.21 nM (pChEMBL 8.140000343322754)
Descriptors: MW 355.91, ALogP 4.58, HBA 3, HBD 0, PSA 19.37, QED 0.8
Compound (SMILES): Fc1cccc(F)c1[C@H]1CC[C@@H](N2CCN(c3ccccn3)CC2)CC1
InChIKey: UETLUCBWJPUFQM-CALCHBBNSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](-)-(S)-emopamil from EBP in guinea pig liver membrane
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 357.45, ALogP 4.21, HBA 3, HBD 0, PSA 19.37, QED 0.82
Compound (SMILES): Fc1cccc(F)c1[C@H]1CC[C@H](N2CCN(c3ccccn3)CC2)CC1
InChIKey: UETLUCBWJPUFQM-QAQDUYKDSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](-)-(S)-emopamil from EBP in guinea pig liver membrane
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 357.45, ALogP 4.21, HBA 3, HBD 0, PSA 19.37, QED 0.82
Compound (SMILES): COc1cccc(OC)c1[C@H]1CC[C@@H](N2CCN(c3ccccn3)CC2)CC1
InChIKey: NYWPLIFCHQRPAI-KDURUIRLSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](-)-(S)-emopamil from EBP in guinea pig liver membrane
Measurement: Ki = 4.95 nM (pChEMBL 8.300000190734863)
Descriptors: MW 381.52, ALogP 3.95, HBA 5, HBD 0, PSA 37.83, QED 0.78
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O
InChIKey: HDWIHXWEUNVBIY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 421.42, ALogP 1.63, HBA 5, HBD 3, PSA 118.36, QED 0.7
Compound (SMILES): COc1cccc(CC2(c3ccc4[nH]ccc4c3)CCNC2)c1
InChIKey: NPBACWUTGOBPGG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 306.41, ALogP 3.65, HBA 2, HBD 2, PSA 37.05, QED 0.77
Compound (SMILES): c1ccc(CCC2(c3ccc4[nH]ccc4c3)CCNC2)cc1
InChIKey: IYTYICIRVUHWDC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 290.41, ALogP 4.03, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): Cn1ccc2cc(C3(Cc4ccccc4)CCNC3)ccc21
InChIKey: OSXVIZKTSFAUPG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 290.41, ALogP 3.65, HBA 2, HBD 1, PSA 16.96, QED 0.78
Compound (SMILES): CCOC(=O)c1cc2cc(C3(Cc4ccccc4)CCNC3)ccc2[nH]1
InChIKey: JIQNPRNQHOWEMG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 348.45, ALogP 3.82, HBA 3, HBD 2, PSA 54.12, QED 0.69
Compound (SMILES): N#Cc1cc2cc(C3(Cc4ccccc4)CCNC3)ccc2[nH]1
InChIKey: OSAULANLOUKVQI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 301.39, ALogP 3.51, HBA 2, HBD 2, PSA 51.61, QED 0.78
Compound (SMILES): NC(=O)c1cc2cc(C3(Cc4ccccc4)CCNC3)ccc2[nH]1
InChIKey: CRTQNTKRJCYBET-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 319.41, ALogP 2.74, HBA 2, HBD 3, PSA 70.91, QED 0.69
Compound (SMILES): N#CC(C#N)=C(Nc1cccc2c(Cl)c[nH]c12)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O
InChIKey: RRLHIEVDUMVEBI-FQEVSTJZSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 479.97, ALogP 3.09, HBA 6, HBD 3, PSA 128.05, QED 0.55
Compound (SMILES): CCc1ccc(Cn2c(=O)nc(NCCNC3=NCCN3)n(Cc3ccc(OC)cc3)c2=O)cc1
InChIKey: IQQIHJNOLKQKPV-UHFFFAOYSA-N
Target: Prokineticin receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFJ6
Assay: Displacement of [I125]MIT from PKR2 expressed in CHO cell membrane
Measurement: Ki = 71162 nM (pChEMBL 4.150000095367432)
Descriptors: MW 477.57, ALogP 1.03, HBA 10, HBD 3, PSA 114.57, QED 0.37
Compound (SMILES): N#Cc1ccc(COc2ccc3cc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)ccc3c2)c(F)c1
InChIKey: IRJUSGUHNFMVCK-OAQYLSRUSA-N
Target: UDP-N-acetylmuramoylalanine--D-glutamate ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P14900
Assay: Binding affinity to 6x His-tagged and 15N/13C-labeled Escherichia coli MurD ligase measured at NMR signal 13 by 1H/13C-HSQC 2D NMR spectroscopy
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 486.48, ALogP 3.03, HBA 6, HBD 3, PSA 153.79, QED 0.4
Compound (SMILES): COc1cccc(OC)c1[C@H]1CC[C@H](N2CCN(c3ccccn3)CC2)CC1
InChIKey: NYWPLIFCHQRPAI-WGSAOQKQSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](-)-(S)-emopamil from EBP in guinea pig liver membrane
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 381.52, ALogP 3.95, HBA 5, HBD 0, PSA 37.83, QED 0.78
Compound (SMILES): Cc1cccc(C)c1[C@H]1CC[C@@H](N2CCN(c3ccccn3)CC2)CC1
InChIKey: MKVCCKQARVUBPK-OYRHEFFESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane without cerebellum
Measurement: Ki = 6.32 nM (pChEMBL 8.199999809265137)
Descriptors: MW 349.52, ALogP 4.55, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): Cc1cccc(C)c1C1=CCC(N2CCN(c3ccccn3)CC2)CC1
InChIKey: CXRPNLXEOUCETI-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](-)-(S)-emopamil from EBP in guinea pig liver membrane
Measurement: Ki = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 347.51, ALogP 4.46, HBA 3, HBD 0, PSA 19.37, QED 0.82
Compound (SMILES): CCCCOC(=O)c1ccc(O)cc1
InChIKey: QFOHBWFCKVYLES-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 194.23, ALogP 2.35, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): CNC(=O)c1cc2cc(C3(Cc4ccccc4)CCNC3)ccc2[nH]1
InChIKey: WQZFFUKLKSSLDH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 333.44, ALogP 3, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): CN(C)C(=O)c1cc2cc(C3(Cc4ccccc4)CCNC3)ccc2[nH]1
InChIKey: XBZYPUYXVGRGJR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 347.46, ALogP 3.34, HBA 2, HBD 2, PSA 48.13, QED 0.76
Compound (SMILES): N#Cc1c[nH]c2ccc(C3(Cc4ccccc4)CCNC3)cc12
InChIKey: GVFNSRVEVUSCRN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 301.39, ALogP 3.51, HBA 2, HBD 2, PSA 51.61, QED 0.78
Compound (SMILES): CC1(c2ccc3[nH]ccc3c2)CCNC1
InChIKey: YOAPWCHKPSMTER-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 200.28, ALogP 2.42, HBA 1, HBD 2, PSA 27.82, QED 0.73
Compound (SMILES): CCCC1(c2ccc3[nH]ccc3c2)CCNC1
InChIKey: PNEAEOHMGHCGPC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 228.34, ALogP 3.2, HBA 1, HBD 2, PSA 27.82, QED 0.83
Compound (SMILES): CCCCC1(c2ccc3[nH]ccc3c2)CCNC1
InChIKey: FIIZGBLPZZYXCS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 242.37, ALogP 3.59, HBA 1, HBD 2, PSA 27.82, QED 0.84
Compound (SMILES): CCCCNC(=O)Oc1ccc(C2=NCCS2)cc1
InChIKey: OUBMDYCXTDANEM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in Wistar rat cerebral membrane by HPLC
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 278.38, ALogP 3.07, HBA 4, HBD 1, PSA 50.69, QED 0.84
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnn[nH]1
InChIKey: JVOYAZCLPXVADL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 258.33, ALogP 2.58, HBA 4, HBD 1, PSA 71.53, QED 0.58
Compound (SMILES): CN(C)C(=O)/C(C#N)=C(\Nc1cccc2c(Cl)c[nH]c12)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O
InChIKey: WLGSNIINFUDWJC-PESPDQJRSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 526.04, ALogP 2.65, HBA 6, HBD 3, PSA 124.57, QED 0.38
Compound (SMILES): CN[C@@H](C)C(=O)Nc1ccc(Oc2ccc(OC)cc2)c(C(=O)NCc2csc(-c3cccs3)n2)c1
InChIKey: JRGQZQQTSQNVKL-INIZCTEOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to histidine6-tagged human XIAP Bir3 domain expressed in Escherichia coli BL21(DE3) by fluorescence polarization displacement assay in presence of FITC-labeled SMAC peptide
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 522.65, ALogP 5.15, HBA 8, HBD 3, PSA 101.58, QED 0.27
Compound (SMILES): Cc1cc(SCP(=O)(O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: YYSMKKABVHWWAR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay
Measurement: Ki = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 382.42, ALogP 5.15, HBA 4, HBD 3, PSA 86.99, QED 0.47
Compound (SMILES): OB(O)c1ccc(Oc2ccccc2)cc1
InChIKey: KFXUHRXGLWUOJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 214.03
Compound (SMILES): O=C(Nc1noc2ccccc12)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: FXEXASVEXQCUMU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of human FAAH expressed in CHO-K1 cells using ethanolamine 1-3[H] as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 406.47, ALogP 3.7, HBA 7, HBD 1, PSA 87.39, QED 0.56
Compound (SMILES): O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-SCSAIBSYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta40 secretion by ELISA
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): CC(C)(CCl)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: QCQZFHOGRCQNIH-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 279.69, ALogP 3.91, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CN4CCN(C)CC4)c3)c2c1
InChIKey: SUSDGTMJKOGWSZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 462.98, ALogP 5.25, HBA 6, HBD 2, PSA 60.86, QED 0.31
Compound (SMILES): N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1
InChIKey: BMZRVOVNUMQTIN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 254.17, ALogP 2.4, HBA 5, HBD 1, PSA 81.2, QED 0.66
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)CC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: ISLGZADZWRVFMN-SCFUHWHPSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis BAG RV143 MbtA expressed in Escherichia coli BL21 (DE3) assessed as ATP-[32P]PPi exchange by liquid scintillation counting
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 465.44, ALogP -1.04, HBA 13, HBD 4, PSA 199.98, QED 0.24
Compound (SMILES): O=C(O)CCCc1ccc(OCCN(c2ccccc2)c2ccccn2)cc1
InChIKey: WQXHZCYCKCQFQP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in T-REx HEK293 cells assessed as effect on intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 376.46, ALogP 4.71, HBA 4, HBD 1, PSA 62.66, QED 0.56
Compound (SMILES): O=S(=O)(N[C@@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIKey: PSXOKXJMVRSARX-BYPYZUCNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]5-chloro-N-((2S,3R)-5,5,5-trifluoro-1-hydroxy-3-methylpentan-2-yl)thiophene-2-sulfonamide from gamma secretase in human SH-SY5Y cells by competitive binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.74, ALogP 2.78, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): CC[C@H](NC)C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)N(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: MIWHOUGMEANWCH-ZJZGAYNASA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of fluorescently tagged SMF5 from human cloned cIAP1 BIR3 expressed in Escherichia coli BL21 (DE3) by competitive fluorescence polarization assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 462.59, ALogP 3.38, HBA 4, HBD 2, PSA 81.75, QED 0.66
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cc(I)c(O)c(I)c1
InChIKey: UWZSTBUXXVVCKT-CLTKARDFSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of NAT1 in human ZR75 cell lysate assessed as acetylation of aryl amine using PABA as substrate
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 489.1, ALogP 3.09, HBA 4, HBD 2, PSA 49.33, QED 0.36
Compound (SMILES): Clc1cc2c(cc1Cl)C(Nc1nc3ccccc3[nH]1)CCC2
InChIKey: JHLGZRSIUIFADK-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of wild type human SK3 channel expressed in HEK293 cells assessed as Ca2+ sensitivity by inside-out patch clamp technique
Measurement: EC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 332.23, ALogP 5.36, HBA 2, HBD 2, PSA 40.71, QED 0.66
Compound (SMILES): O=C1CCc2cc(-c3cncc4ccccc34)ccc2N1
InChIKey: TVVPAZUMRVMIFM-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human recombinant CYP2B6 expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 274.32, ALogP 3.79, HBA 2, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): S=C1CCc2cc(-c3cccnc3)ccc2N1
InChIKey: BBIRVEDVKRWBOZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 240.33, ALogP 3.43, HBA 2, HBD 1, PSA 24.92, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(c2cn(-c3ccccc3)nn2)CC1
InChIKey: ASVIRPJBVKLRRZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 326.4, ALogP 3.29, HBA 5, HBD 0, PSA 60.25, QED 0.85
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(c2cn(-c3ccccc3F)nn2)CC1
InChIKey: GFWSBYBQNHQKCS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 344.39, ALogP 3.43, HBA 5, HBD 0, PSA 60.25, QED 0.84
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(c2cn(-c3cccc(F)c3)nn2)CC1
InChIKey: GPAJUPZSYHOYEW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 344.39, ALogP 3.43, HBA 5, HBD 0, PSA 60.25, QED 0.84
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccccc3)c(O)c2n(CCC)c1=O
InChIKey: WMMQZUWLDBUPNK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 327.38, ALogP 2.68, HBA 5, HBD 2, PSA 80.02, QED 0.76
Compound (SMILES): N=C(N)N/N=C/C1=C(Cl)c2ccccc2CCC1
InChIKey: GQGNCDWOCROBBL-CAOOACKPSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Maedi visna virus (strain 1514) (MVV) (Visna lentivirus)
UniProt: P03379
Assay: Antagonist activity at estrogen receptor alpha expressed in human HEC1 cells assessed as inhibition of 100 nM estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 262.74, ALogP 2.44, HBA 2, HBD 3, PSA 74.26, QED 0.44
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(C(C)(C)O)S1)c1ccc(F)cc1
InChIKey: HYVZYASDRIAOPU-HJULIUOESA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 expressed in CHO cells using [3H]cortisol by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.39, ALogP 2.64, HBA 4, HBD 2, PSA 61.69, QED 0.9
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(C2(O)CCC2)S1)c1ccc(F)cc1
InChIKey: ITBTWAJBZMDXOD-MYHCZTBNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 expressed in CHO cells using [3H]cortisol by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 2.78, HBA 4, HBD 2, PSA 61.69, QED 0.9
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(C2(O)CCCC2)S1)c1ccc(F)cc1
InChIKey: WWOQHILNLFODCY-CHPOKUKFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 expressed in CHO cells using [3H]cortisol by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.43, ALogP 3.17, HBA 4, HBD 2, PSA 61.69, QED 0.89
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(c2cn(-c3ccc(F)cc3)nn2)CC1
InChIKey: KSSMUDDDTIMETC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 344.39, ALogP 3.43, HBA 5, HBD 0, PSA 60.25, QED 0.84
Compound (SMILES): Cc1ccccc1-n1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)nn1
InChIKey: JMIBSVABGHKOBI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 340.43, ALogP 3.6, HBA 5, HBD 0, PSA 60.25, QED 0.84
Compound (SMILES): COc1ccccc1-n1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)nn1
InChIKey: YFCBVJGIYXXZBZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.43, ALogP 3.3, HBA 6, HBD 0, PSA 69.48, QED 0.84
Compound (SMILES): CC(C)(C)NC(=O)N1CC=C(c2cn(-c3ccccc3F)nn2)CC1
InChIKey: VOFZVGRAKOZVJU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 343.41, ALogP 3, HBA 4, HBD 1, PSA 63.05, QED 0.91
Compound (SMILES): CC(C)(C)CC(=O)N1CC=C(c2cn(-c3ccccc3F)nn2)CC1
InChIKey: WZEYRRLDGJKLKG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 3.46, HBA 4, HBD 0, PSA 51.02, QED 0.86
Compound (SMILES): CC(/C=N/NC(=N)N)=C(/Cl)c1ccccc1
InChIKey: VCLKKKYMLVHJES-SRTZDBFQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estradiol-induced coactivator peptide SRC binding to recombinant estrogen receptor by fluorescence polarization assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 236.71, ALogP 2.13, HBA 2, HBD 3, PSA 74.26, QED 0.43
Compound (SMILES): O=C1Cc2ccc(Br)cc2C(=O)N1O
InChIKey: STSCKBWRFHBKND-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 256.06, ALogP 1.36, HBA 3, HBD 1, PSA 57.61, QED 0.56
Compound (SMILES): C[C@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-AAEUAGOBSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Binding affinity to Mst1
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(c2cn(-c3ccccn3)nn2)CC1
InChIKey: GTQLSJCVKBHBDL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 327.39, ALogP 2.69, HBA 6, HBD 0, PSA 73.14, QED 0.85
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(c2cn(-c3cccnc3)nn2)CC1
InChIKey: BZAKDBCUMWDPGV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 327.39, ALogP 2.69, HBA 6, HBD 0, PSA 73.14, QED 0.85
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(c2cn(-c3ccncc3)nn2)CC1
InChIKey: YZMQBHNRNAXMLR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.39, ALogP 2.69, HBA 6, HBD 0, PSA 73.14, QED 0.85
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(c2cn(-c3ncccc3F)nn2)CC1
InChIKey: RKNNQMRATSYLMB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 345.38, ALogP 2.83, HBA 6, HBD 0, PSA 73.14, QED 0.84
Compound (SMILES): Cc1c(C2=CCN(C(=O)OC(C)(C)C)CC2)nnn1-c1ncccc1F
InChIKey: INXYUZGZBZNQGF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 359.41, ALogP 3.13, HBA 6, HBD 0, PSA 73.14, QED 0.82
Compound (SMILES): CCCCC(=O)c1ccc(OC)c(OC2CCOCC2)c1
InChIKey: SVGRLSICKZQFGO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 292.38, ALogP 3.63, HBA 4, HBD 0, PSA 44.76, QED 0.72
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCCC3)cc21
InChIKey: XMBJTDKKHXHJMK-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 388.42, ALogP 2.34, HBA 4, HBD 0, PSA 74.76, QED 0.75