lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(/C=C/Cn3ccnc3)ccc1C2)c1ccc(Cl)s1
InChIKey: QGCMTZLAQQNVTP-OWOJBTEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 474.05, ALogP 4.78, HBA 5, HBD 1, PSA 63.99, QED 0.56
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(OCCN3CCC(O)C3)ccc1C2)c1ccc(Cl)s1
InChIKey: JVXYJXUPEYPPEF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 497.08, ALogP 3.32, HBA 6, HBD 2, PSA 78.87, QED 0.61
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(OCCN3CCOCC3)ccc1C2)c1ccc(Cl)s1
InChIKey: HLOHGSQIYIKVGL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 497.08, ALogP 3.58, HBA 6, HBD 1, PSA 67.87, QED 0.63
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(/C=C/CN3CCOCC3)ccc1C2)c1ccc(Cl)s1
InChIKey: JLUUIRBCSWTDEQ-OWOJBTEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 493.09, ALogP 4.22, HBA 5, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(/C=C/CN3CCCCC3)ccc1C2)c1ccc(Cl)s1
InChIKey: ILCUBDGRKATXJR-SNAWJCMRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 491.12, ALogP 5.37, HBA 4, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(OCCN3CCC(O)CC3)ccc1C2)c1ccc(Cl)s1
InChIKey: HBMAXJIBKXCEEQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 511.11, ALogP 3.71, HBA 6, HBD 2, PSA 78.87, QED 0.59
Compound (SMILES): CN1CCN(C/C=C/c2ccc3c(c2)CC2CCC(C3)C2NS(=O)(=O)c2ccc(Cl)s2)CC1
InChIKey: PRHSSTWRJVSBAX-NSCUHMNNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 506.14, ALogP 4.13, HBA 5, HBD 1, PSA 52.65, QED 0.64
Compound (SMILES): CC1CCCN1CCOc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: KHZONJYOJMWNJP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 495.11, ALogP 4.74, HBA 5, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(/C=C/CN3CCN(c4ccccc4)CC3)ccc1C2)c1ccc(Cl)s1
InChIKey: IOWRLBKYIIYWKF-SNAWJCMRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 568.21, ALogP 5.71, HBA 5, HBD 1, PSA 52.65, QED 0.4
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(/C=C/Cn3ccnc3)ccc1C2)c1ccc(Cl)s1
InChIKey: QGCMTZLAQQNVTP-OWOJBTEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 474.05, ALogP 4.78, HBA 5, HBD 1, PSA 63.99, QED 0.56
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(OCCN3CCC(O)C3)ccc1C2)c1ccc(Cl)s1
InChIKey: JVXYJXUPEYPPEF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 497.08, ALogP 3.32, HBA 6, HBD 2, PSA 78.87, QED 0.61
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(OCCN3CCOCC3)ccc1C2)c1ccc(Cl)s1
InChIKey: HLOHGSQIYIKVGL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 497.08, ALogP 3.58, HBA 6, HBD 1, PSA 67.87, QED 0.63
Compound (SMILES): COc1ccc(CN[C@@H](C(=O)N[C@H](C(=O)NCc2nc3ccccc3[nH]2)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)(C)C)cc1
InChIKey: KBEORHYUNGNGSC-FSYSLULESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Selectivity for their inhibitory potency against human renin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 820, ALogP 4.92, HBA 9, HBD 7, PSA 195.8, QED 0.06
Compound (SMILES): COc1ccccc1C1CC(c2ccc(O)cc2)=NN1C(C)=O
InChIKey: VYYPQTOHWMMVHV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human monoamine oxidase B
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 310.35, ALogP 3.1, HBA 4, HBD 1, PSA 62.13, QED 0.95
Compound (SMILES): O=C(O)CCc1cccc(CCNS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: AGRAPFFXIAIYEB-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human prostanoid TP receptor expressed in QBI-HEK 293A cells assessed as inhibition of 1-BOP-induced increase in inositol monophosphate after 1 hr by time-resolved fluorescence method
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 367.85, ALogP 2.88, HBA 3, HBD 2, PSA 83.47, QED 0.75
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: DBLOTXLMFNXDEW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused PPARalpha assessed as transcriptional activity by cell based assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 381.43, ALogP 4.51, HBA 5, HBD 1, PSA 81.79, QED 0.62
Compound (SMILES): Cc1oc(-c2ccc(Br)cc2)nc1CCOc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: YJHYSUSIHLLMIF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity at human PPAR alpha
Measurement: EC50 = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 460.32, ALogP 5.28, HBA 5, HBD 1, PSA 81.79, QED 0.49
Compound (SMILES): O=C(O)CC/C=C\CC[C@@H]1[C@@H](c2cccnc2)SC[C@H]1OCc1ccc(-c2ccccc2)cc1
InChIKey: SHRNOBNPOTZEAM-RMZINKPKSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane receptor antagonist activity was determined by inhibition of U-46619 induced aggregation of washed human platelets
Measurement: IC50 = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 473.64, ALogP 6.94, HBA 4, HBD 1, PSA 59.42, QED 0.31
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(OC(C)C(=O)O)cc1
InChIKey: ZBKLXHAHCJHQOK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity at human PPAR alpha
Measurement: EC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 367.4, ALogP 4.12, HBA 5, HBD 1, PSA 81.79, QED 0.64
Compound (SMILES): Cc1cccc(C#Cc2ccccc2)n1
InChIKey: NEWKHUASLBMWRE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist potency against cloned human Metabotropic glutamate receptor 4 (mGluR-4)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 193.25, ALogP 2.79, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): CN(C)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: HENBLLXAHPTGHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor alpha expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 214.31, ALogP 2.59, HBA 1, HBD 1, PSA 19.03, QED 0.77
Compound (SMILES): Cn1c(=O)c2nc(-c3ccccc3)[nH]c2n(C)c1=O
InChIKey: PJFMAVHETLRJHJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Antagonist binding of N6-cyclohexyl-[3H]-adenosine to bovine brain
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 256.26, ALogP 0.63, HBA 5, HBD 1, PSA 72.68, QED 0.69
Compound (SMILES): CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: MQOBSOSZFYZQOK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.76, ALogP 3.81, HBA 3, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): Cc1ccc(Cn2cnc(-c3ccsc3)c2)cc1
InChIKey: DHBTWCAOUVLMCW-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI in the presence of NADH using crotonyl CoA as substrate by measuring NADH consumption rate
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 254.36, ALogP 3.97, HBA 3, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(c3nc4scc(-c5ccccc5)c4n4cccc34)CC2)c1
InChIKey: HEUZTEKWBIBQQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 87096.36 nM (pChEMBL 4.059999942779541)
Descriptors: MW 478.54, ALogP 6.56, HBA 5, HBD 0, PSA 23.78, QED 0.29
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(c3nc4sc(-c5ccccc5)cc4n4cccc34)CC2)c1
InChIKey: VFBDQDRLYCWTOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.54, ALogP 6.56, HBA 5, HBD 0, PSA 23.78, QED 0.29
Compound (SMILES): Nc1ncnc2c1ncn2C1CCCO1
InChIKey: UKHMZCMKHPHFOT-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 205.22, ALogP 0.72, HBA 6, HBD 1, PSA 78.85, QED 0.74
Compound (SMILES): Nc1ncnc2c1ncn2C1CCCCCC1
InChIKey: FHZRSYFMJLJWBS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 231.3, ALogP 2.3, HBA 5, HBD 1, PSA 69.62, QED 0.76
Compound (SMILES): c1ccc(CN2CCN(c3nc4sccc4n4cccc34)CC2)cc1
InChIKey: OYASVWZGKNBLSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 348.48, ALogP 3.87, HBA 5, HBD 0, PSA 23.78, QED 0.56
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cccc(Br)c3)c12
InChIKey: RQCXKDWOCUJWQZ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: In vitro concentration required for 50% inhibition against Adenosine Kinase (AK) in the presence of enzyme
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 463.34, ALogP 3.94, HBA 7, HBD 1, PSA 90.05, QED 0.49
Compound (SMILES): CCCC(=O)[O-].[Na+]
InChIKey: MFBOGIVSZKQAPD-UHFFFAOYSA-M
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant His-tagged HDAC3 expressed in baculovirus expression system incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 110.09
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NO)cc1
InChIKey: BYPIURIATSUHDW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 221.3, ALogP 2.49, HBA 2, HBD 2, PSA 49.33, QED 0.61
Compound (SMILES): COC(=O)[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C/c1ccccc1)CN23
InChIKey: XTYJQBUILMRWGE-GZAGPRJLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Compound was evaluated for binding affinity using [125I]RTI-55 as a radioligand in HEK-hNET cells expressing human norepinephrine transporter
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 283.37, ALogP 2.73, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CN(C)[C@@H]1CCc2ccc3[nH]ccc3c2C1
InChIKey: HENBLLXAHPTGHX-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor alpha expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 214.31, ALogP 2.59, HBA 1, HBD 1, PSA 19.03, QED 0.77
Compound (SMILES): COC(=O)[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C/c1ccc(Cl)c(Cl)c1)CN23
InChIKey: RQTWPNKOATVIPT-CFXFOKGESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Compound was evaluated for binding affinity using [125I]RTI-55 as a radioligand in HEK-hNET cells expressing human norepinephrine transporter
Measurement: Ki = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 352.26, ALogP 4.03, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COC(=O)[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C/c1ccc(OC)cc1)CN23
InChIKey: AUIYTQCQFPAFCD-MLVZRXLZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Compound was evaluated for binding affinity using [125I]RTI-55 as a radioligand in HEK-hNET cells expressing human norepinephrine transporter
Measurement: Ki = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 313.4, ALogP 2.73, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): O=C(O)CCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1
InChIKey: ISMHAZMNDUAHLK-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 453, ALogP 4.69, HBA 4, HBD 2, PSA 96.36, QED 0.41
Compound (SMILES): O=C(O)CC/C=C\CC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CO[C@@H]1c1cccnc1
InChIKey: NMJYFIAGWNELHF-SJKZHLFISA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition against thromboxane synthase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 457.57, ALogP 6.22, HBA 4, HBD 1, PSA 68.65, QED 0.35
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(=C1SCCCS1)Oc1ccc(F)cc1-3
InChIKey: NTCBYBDADUSXSB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 411.57, ALogP 6.99, HBA 4, HBD 1, PSA 21.26, QED 0.5
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)C(c1ccccc1)Oc1cccc(OC(F)F)c1-2
InChIKey: WFSBONJXUAXVJH-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from human Mineralocorticoid receptor
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 417.43, ALogP 4.81, HBA 4, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): CCOc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1ccccc1)O2
InChIKey: RQUXQDVRWLHMBG-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from human Mineralocorticoid receptor
Measurement: IC50 = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 395.48, ALogP 4.61, HBA 4, HBD 1, PSA 64.63, QED 0.69
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1ccccc1)O2
InChIKey: JBYMAMMMXLMWFU-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from human Mineralocorticoid receptor
Measurement: IC50 = 22897 nM (pChEMBL 4.639999866485596)
Descriptors: MW 381.45, ALogP 4.22, HBA 4, HBD 1, PSA 64.63, QED 0.74
Compound (SMILES): c1cc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccsc3n2c1
InChIKey: IURWVMMKDXJLTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 392.48, ALogP 3.6, HBA 7, HBD 0, PSA 42.24, QED 0.53
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(c3nc4sccc4n4cccc34)CC2)c1
InChIKey: HGYNWZFKHCMJGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 402.45, ALogP 4.89, HBA 5, HBD 0, PSA 23.78, QED 0.48
Compound (SMILES): CCCN(CC1CC1)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)c(C)nn12
InChIKey: MOFYZEYIRXKTQI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to CHO cells expressing human CRF1 receptor
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 403.36, ALogP 5.95, HBA 4, HBD 0, PSA 33.43, QED 0.51
Compound (SMILES): Fc1ccc(CN2CCN(Cc3nc4ccsc4n4cccc34)CC2)cc1
InChIKey: QUJXTOCQGXKMEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 380.49, ALogP 4.01, HBA 5, HBD 0, PSA 23.78, QED 0.53
Compound (SMILES): CN1CCN(c2nc3sccc3n3cccc23)CC1
InChIKey: CMBPNOCCPKFOHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 272.38, ALogP 2.3, HBA 5, HBD 0, PSA 23.78, QED 0.68
Compound (SMILES): CC(=O)C[C@]1(C(C)=O)CC[C@H]2C3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: GKQWMOXIBZCMDJ-PWZOGDDVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid (hGR) receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 384.56, ALogP 5.32, HBA 3, HBD 0, PSA 51.21, QED 0.66
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/Br)Oc1ccc(F)cc1-3
InChIKey: NGNZPJWDMRRGGD-YVLHZVERSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid (hGR) receptor; not active
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.26, ALogP 6.19, HBA 2, HBD 1, PSA 21.26, QED 0.58
Compound (SMILES): C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WJBLNOPPDWQMCH-MBPVOVBZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human mu opioid receptor by [35S]GTPgammaS binding assay
Measurement: Kd = 0.2951 nM (pChEMBL 9.529999732971191)
Descriptors: MW 339.44, ALogP 2.51, HBA 4, HBD 2, PSA 52.93, QED 0.81
Compound (SMILES): CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O
InChIKey: VNYSSYRCGWBHLG-AMOLWHMGSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibitory activity against leukotriene B4 receptor
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 336.47, ALogP 4.16, HBA 3, HBD 3, PSA 77.76, QED 0.25
Compound (SMILES): CC(C)(C)NC[C@H](O)CON=C1c2ccccc2-c2ccccc21
InChIKey: DSKDPDQUXBBVRD-AWEZNQCLSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Compound was tested for inhibition of [3H]dihydroalprenolol radioligand binding to Beta-2 adrenergic receptor in calf lung membranes.
Measurement: IC50 = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 324.42, ALogP 3.19, HBA 4, HBD 2, PSA 53.85, QED 0.71
Compound (SMILES): COc1ccc2c3c([nH]c2c1)CC1CC3(c2cccc(O)c2)CCN1C
InChIKey: OLISSJIVMPYVMP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonistic activity for Opioid receptor mu 1 as inhibitory activity towards electrically stimulated guinea pig ileum
Measurement: IC50 = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 348.45, ALogP 3.82, HBA 3, HBD 2, PSA 48.49, QED 0.74
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)CC21
InChIKey: SSQJFGMEZBFMNV-GFOWMXPYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Effective concentration for inhibition of Cannabinoid receptor 1-mediated adenylyl cyclase activity using African green monkey (COS-7) cells transfected with the cDNA of rat CB1 receptor
Measurement: EC50 = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 386.58, ALogP 6.22, HBA 3, HBD 2, PSA 49.69, QED 0.43
Compound (SMILES): CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1
InChIKey: XXRNLIZHYPRZMD-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin was determined
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486, ALogP 2.66, HBA 5, HBD 1, PSA 89.08, QED 0.61
Compound (SMILES): Cn1c(-c2ccccc2)nc2c(N)ncnc21
InChIKey: AWQBXXOPENTNRG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 225.25, ALogP 1.61, HBA 5, HBD 1, PSA 69.62, QED 0.68
Compound (SMILES): COc1cccc2c3c([nH]c12)CC1CC3(c2cccc(O)c2)CCN1C
InChIKey: ZIOKSJYZYLYKRX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonistic activity for Opioid receptor mu 1 as inhibitory activity towards electrically stimulated guinea pig ileum
Measurement: IC50 = 2893 nM (pChEMBL 5.539999961853027)
Descriptors: MW 348.45, ALogP 3.82, HBA 3, HBD 2, PSA 48.49, QED 0.74
Compound (SMILES): Clc1ccc(CN2CCN(c3nc4sccc4n4cccc34)CC2)c(Cl)c1
InChIKey: MRVXWRYYLBBDQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 417.37, ALogP 5.18, HBA 5, HBD 0, PSA 23.78, QED 0.46
Compound (SMILES): c1ccc(CN2CCN(c3nc4scc(-c5ccccc5)c4n4cccc34)CC2)cc1
InChIKey: RQPNBYPBNQHGRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 424.57, ALogP 5.54, HBA 5, HBD 0, PSA 23.78, QED 0.38
Compound (SMILES): c1cc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3sccc3n2c1
InChIKey: OUZIPSMKVVNNRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 392.48, ALogP 3.6, HBA 7, HBD 0, PSA 42.24, QED 0.53
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccc(F)cc1-3
InChIKey: GXFYVOIWLKLUCK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity at human progesterone receptor in CV-1 cells.
Measurement: EC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 295.36, ALogP 4.99, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccc(Br)cc1-3
InChIKey: KRGAYZJXZMMOOH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at human progesterone receptor.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 356.26, ALogP 5.62, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): CN1CCc2ccccc2Cc2[nH]c3ccccc3c2CC1
InChIKey: YEWGIGCYIAMFMA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 290.41, ALogP 3.79, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): NCCCCNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)NCc1ccccc1
InChIKey: CKUHVWJCONRCIC-OAQYLSRUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity on mouse melanocortin 5 receptor (mMC5R) stably expressed in HEL cells
Measurement: EC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 407.52, ALogP 2.43, HBA 3, HBD 5, PSA 112.04, QED 0.33
Compound (SMILES): Cc1cc2c(OCC(O)CNC(C)C)cccc2[nH]1
InChIKey: NXWGWUVGUSFQJC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 262.35, ALogP 2.21, HBA 3, HBD 3, PSA 57.28, QED 0.75
Compound (SMILES): Cc1noc([C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)n1
InChIKey: PJRWRMQSTJEZGT-KGLIPLIRSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]NE from Norepinephrine transporter of rat brain
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 291.78, ALogP 3.23, HBA 4, HBD 0, PSA 42.16, QED 0.85
Compound (SMILES): NCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCc1ccccc1
InChIKey: CWJHVSDNADCVQK-QFIPXVFZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity on mouse melanocortin 5 receptor (mMC5R) stably expressed in HEL cells
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.55, ALogP 2.82, HBA 3, HBD 5, PSA 112.04, QED 0.31
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccc([N+](=O)[O-])cc1-3
InChIKey: WFOHHEVAQLCSFM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at human progesterone receptor.
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 322.36, ALogP 4.76, HBA 4, HBD 1, PSA 64.4, QED 0.61
Compound (SMILES): c1cc2c(N3CCCCC3)nc3ccsc3n2c1
InChIKey: AKSHVAMBSAMQEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.36, ALogP 3.54, HBA 4, HBD 0, PSA 20.54, QED 0.66
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1c(F)cc(Br)cc1-3
InChIKey: OFRWAMYYBARBJR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of antagonist activity towards Androgen receptor
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 374.25, ALogP 5.76, HBA 2, HBD 1, PSA 21.26, QED 0.63
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)C1(c2cccc(O)c2)CCN(C)C(C3)C1
InChIKey: QRSAMOUGQMIXEX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonistic activity for Opioid receptor mu 1 as inhibitory activity towards electrically stimulated guinea pig ileum
Measurement: IC50 = 6767 nM (pChEMBL 5.170000076293945)
Descriptors: MW 348.45, ALogP 3.82, HBA 3, HBD 2, PSA 48.49, QED 0.74
Compound (SMILES): NCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCCc1ccccc1
InChIKey: ALCIJSWNWVGYMD-QFIPXVFZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity on mouse melanocortin 5 receptor (mMC5R) stably expressed in HEL cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.55, ALogP 2.48, HBA 3, HBD 5, PSA 112.04, QED 0.31
Compound (SMILES): c1ccc(-c2cc3nc(N4CCNCC4)c4cccn4c3s2)cc1
InChIKey: DYFVORIBDGMRNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 334.45, ALogP 3.63, HBA 5, HBD 1, PSA 32.57, QED 0.61
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1
InChIKey: HJUAKZYKCANOOZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 414.33, ALogP 2.91, HBA 4, HBD 0, PSA 53.09, QED 0.76
Compound (SMILES): NCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NN1CCC(Cc2ccccc2)CC1
InChIKey: VUYFAMFIIFAPOD-SANMLTNESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity on mouse melanocortin 5 receptor (mMC5R) stably expressed in HEL cells
Measurement: EC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 490.65, ALogP 3.1, HBA 4, HBD 5, PSA 115.28, QED 0.27
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1
InChIKey: SMYALUSCZJXWHG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.5, ALogP 3.79, HBA 5, HBD 1, PSA 58.1, QED 0.51
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1c(F)cc(C#N)cc1-3
InChIKey: OZGJGGGYYPKMDN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at human progesterone receptor.
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 320.37, ALogP 4.86, HBA 3, HBD 1, PSA 45.05, QED 0.75
Compound (SMILES): NCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NN1CCc2ccccc2C1
InChIKey: BLQZIVNHYRDWGF-QHCPKHFHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity on mouse melanocortin 5 receptor (mMC5R) stably expressed in HEL cells
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 448.57, ALogP 2.21, HBA 4, HBD 5, PSA 115.28, QED 0.32
Compound (SMILES): CN1CCN(c2nc3cc(-c4ccccc4)sc3n3cccc23)CC1
InChIKey: DGWRAIYRSJRMOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 348.48, ALogP 3.97, HBA 5, HBD 0, PSA 23.78, QED 0.55
Compound (SMILES): CC1CCN(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)NCc2ccccc2)CC1
InChIKey: MYTYZMBNMDOGRW-DEOSSOPVSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity on mouse melanocortin 5 receptor (mMC5R) stably expressed in HEL cells
Measurement: EC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 447.58, ALogP 3.38, HBA 3, HBD 4, PSA 89.26, QED 0.43
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1ccc(C)cc1)O2
InChIKey: PCEQNBCVZPRGRR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human Androgen receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.48, ALogP 4.52, HBA 4, HBD 1, PSA 64.63, QED 0.71
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1cccc(C)c1)O2
InChIKey: JRZWVYSKNVMDLP-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from human Mineralocorticoid receptor
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 395.48, ALogP 4.52, HBA 4, HBD 1, PSA 64.63, QED 0.71
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)c1cc2ccccc2cc1O
InChIKey: YZJSKRBKHCLMQC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 308.29, ALogP 3.71, HBA 4, HBD 2, PSA 92.47, QED 0.57
Compound (SMILES): NCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCc1ccccc1
InChIKey: CKUHVWJCONRCIC-NRFANRHFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity on mouse melanocortin 5 receptor (mMC5R) stably expressed in HEL cells
Measurement: EC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 407.52, ALogP 2.43, HBA 3, HBD 5, PSA 112.04, QED 0.33
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccc(C)cc1-3
InChIKey: HMUFHZZKXUITHF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor activation in T47D human breast cancer cell.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 291.39, ALogP 5.16, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1c(F)cccc1-3
InChIKey: HESOWFNPBNZKMX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at human progesterone receptor.
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 295.36, ALogP 4.99, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C
InChIKey: FJAQNRBDVKIIKK-LFLQOBSNSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 decatenation activity
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 697.14, ALogP 5.37, HBA 11, HBD 5, PSA 189.78, QED 0.09
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1cccc(F)c1)O2
InChIKey: VYJSUSIGTRGXQC-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from human Mineralocorticoid receptor
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 399.44, ALogP 4.35, HBA 4, HBD 1, PSA 64.63, QED 0.71
Compound (SMILES): COc1ccc(-c2cn(Cc3ccc(C)cc3)cn2)cc1
InChIKey: XAEAKTBHLFKUKT-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Escherichia coli.
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 278.36, ALogP 3.92, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): NCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCc1ccccc1
InChIKey: LTPXHKJHVKQPSW-FQEVSTJZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity on mouse melanocortin 5 receptor (mMC5R) stably expressed in HEL cells
Measurement: EC50 = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.49, ALogP 2.04, HBA 3, HBD 5, PSA 112.04, QED 0.36
Compound (SMILES): NCCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCc1ccccc1
InChIKey: UGXCXESQVHWUAG-QHCPKHFHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity on mouse melanocortin 5 receptor (mMC5R) stably expressed in HEL cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.57, ALogP 3.21, HBA 3, HBD 5, PSA 112.04, QED 0.28
Compound (SMILES): CC1CC(C)(C)Nc2ccc3c(c21)COc1c(F)cc(F)cc1-3
InChIKey: QWPDENUMNMUTHR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of antagonist activity towards human androgen receptor
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 315.36, ALogP 5.22, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccc(Cl)cc1-3
InChIKey: GZULQASDNRKTNT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of antagonist activity towards Androgen receptor
Measurement: IC50 = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 311.81, ALogP 5.51, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1cc(C)cc(C)c1)O2
InChIKey: OKMFMKSZIXQMRJ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from human Mineralocorticoid receptor
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 409.51, ALogP 4.83, HBA 4, HBD 1, PSA 64.63, QED 0.67
Compound (SMILES): C[N+]1(Cc2ccccc2)CCN(c2nc3ccsc3n3cccc23)CC1
InChIKey: CHXZPUOMGXBHFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 363.51, ALogP 4.02, HBA 4, HBD 0, PSA 20.54, QED 0.51
Compound (SMILES): Cc1cccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)NCc2ccccc2)c1
InChIKey: IBFSTESMBHZKAL-VWLOTQADSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity on mouse melanocortin 5 receptor (mMC5R) stably expressed in HEL cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.55, ALogP 4.2, HBA 2, HBD 4, PSA 86.02, QED 0.33
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H]1C[C@H](O)CN1C(=O)c1cn(CCCCc2nnn[n-]2)c2ccccc12.[K+]
InChIKey: SVFCIDRSOYMBLN-PJEYUXBHSA-M
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Binding affinity for NK-2 receptor was determined in vitro using isolated rabbit pulmonary artery.
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 698.83, ALogP 4.29, HBA 8, HBD 3, PSA 149.34, QED 0.15
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1cccc(Cl)c1)O2
InChIKey: PHCCLYMMALQRTG-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from human Mineralocorticoid receptor
Measurement: IC50 = 2154 nM (pChEMBL 5.670000076293945)
Descriptors: MW 415.9, ALogP 4.87, HBA 4, HBD 1, PSA 64.63, QED 0.66
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1ccc(F)cc1)O2
InChIKey: JFBQVFCNTWRGTG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human Androgen receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.44, ALogP 4.35, HBA 4, HBD 1, PSA 64.63, QED 0.71
Compound (SMILES): c1cc2c(N3CCOCC3)nc3ccsc3n2c1
InChIKey: MQRSAESBFCOHPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 259.33, ALogP 2.39, HBA 5, HBD 0, PSA 29.77, QED 0.67
Compound (SMILES): CN1CCN(c2nc3ccsc3n3cccc23)CC1
InChIKey: OYQJNUJWLVFCPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 272.38, ALogP 2.3, HBA 5, HBD 0, PSA 23.78, QED 0.68
Compound (SMILES): NCCCCNC(=O)[C@H](CCc1ccccc1)NC(=O)NCc1ccccc1
InChIKey: ZYEKZRBOJZGNEJ-FQEVSTJZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity on mouse melanocortin 5 receptor (mMC5R) stably expressed in HEL cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.51, ALogP 2.34, HBA 3, HBD 4, PSA 96.25, QED 0.45
Compound (SMILES): C=CCN1CCN(c2nc3ccsc3n3cccc23)CC1
InChIKey: MSVKSHZVXNPCBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 298.42, ALogP 2.86, HBA 5, HBD 0, PSA 23.78, QED 0.69
Compound (SMILES): CCOC(=O)CN1CCN(c2nc3ccsc3n3cccc23)CC1
InChIKey: PQWUNHKJEXFYJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 70794.58 nM (pChEMBL 4.150000095367432)
Descriptors: MW 344.44, ALogP 2.23, HBA 7, HBD 0, PSA 50.08, QED 0.68
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1c(F)cc(F)cc1-3
InChIKey: IXAZIQYAFRPNHY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding towards human progesterone receptor
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 313.35, ALogP 5.13, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): c1ccc(N2CCN(c3nc4ccsc4n4cccc34)CC2)cc1
InChIKey: ZJCWWTLTVPRANX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.45, ALogP 3.88, HBA 5, HBD 0, PSA 23.78, QED 0.56
Compound (SMILES): Nc1ncnc2nc(Br)[nH]c12
InChIKey: FVXHPCVBOXMRJP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 214.03, ALogP 0.7, HBA 4, HBD 2, PSA 80.48, QED 0.63
Compound (SMILES): Nc1ncnc2c1cnn2-c1ccccc1
InChIKey: KKDPIZPUTYIBFX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 211.23, ALogP 1.4, HBA 5, HBD 1, PSA 69.62, QED 0.66
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](c2nc(-c3ccc(Cl)cc3)no2)C1
InChIKey: MYYQJJHWMFXPIO-ZWKOTPCHSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]NE from Norepinephrine transporter of rat brain
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 388.3, ALogP 5.25, HBA 4, HBD 0, PSA 42.16, QED 0.61
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](c2nc(-c3ccc(Cl)cc3)no2)C1
InChIKey: MYYQJJHWMFXPIO-MSOLQXFVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]NE from Norepinephrine transporter of rat brain
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 388.3, ALogP 5.25, HBA 4, HBD 0, PSA 42.16, QED 0.61
Compound (SMILES): NCCCCNC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)NCc1ccccc1
InChIKey: LJBHFCJUGLSHFE-SANMLTNESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity on mouse melanocortin 5 receptor (mMC5R) stably expressed in HEL cells
Measurement: EC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 474.61, ALogP 3.53, HBA 4, HBD 4, PSA 105.48, QED 0.28
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](c2nc(-c3ccc(Br)cc3)no2)C1
InChIKey: VGTHXWPAVSKNJJ-ZWKOTPCHSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]NE from Norepinephrine transporter of rat brain
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 432.75, ALogP 5.36, HBA 4, HBD 0, PSA 42.16, QED 0.56
Compound (SMILES): Nc1ncnc2c1ncn2C1CCCCC1
InChIKey: FRZBEYVOLNQETR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 217.28, ALogP 1.91, HBA 5, HBD 1, PSA 69.62, QED 0.79
Compound (SMILES): Nc1ncnc2c1ncn2C1CCCC1
InChIKey: KTJWHJNBTXITCB-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 203.25, ALogP 1.52, HBA 5, HBD 1, PSA 69.62, QED 0.76
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1cccs1)O2
InChIKey: YWPNXVQAAHGWCZ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from human Mineralocorticoid receptor
Measurement: IC50 = 2252 nM (pChEMBL 5.650000095367432)
Descriptors: MW 387.48, ALogP 4.28, HBA 5, HBD 1, PSA 64.63, QED 0.73
Compound (SMILES): CC(C)c1ccc(Cn2ccc3c4c(N)nc(NC5CC5)nc4ccc32)cc1
InChIKey: AVXQPEKZIGPIJW-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 371.49, ALogP 4.91, HBA 5, HBD 2, PSA 68.76, QED 0.52
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](c2nc(-c3ccc(Br)cc3)no2)C1
InChIKey: VGTHXWPAVSKNJJ-MSOLQXFVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]NE from Norepinephrine transporter of rat brain
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 432.75, ALogP 5.36, HBA 4, HBD 0, PSA 42.16, QED 0.56
Compound (SMILES): Brc1cccc(Nc2ncnc3cc4[nH]cnc4cc23)c1
InChIKey: BZHDPIVTQKXAQQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of EGF-mediated mitogenesis in Swiss 3T3 cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 340.18, ALogP 4.01, HBA 4, HBD 2, PSA 66.49, QED 0.58
Compound (SMILES): C#Cc1cc(Nc2ncnc3cc(OC)c(OC)cc23)ccc1F
InChIKey: UEKLAZGZLXRYAO-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P00636
Assay: Compound was evaluated for its concentration required to inhibit the porcine kidney F16BPase
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 323.33, ALogP 3.51, HBA 5, HBD 1, PSA 56.27, QED 0.74