lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCc3ccccc3)cccc21
InChIKey: WWCIYLXNRVTMRO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 473.3 nM (pChEMBL 6.329999923706055)
Descriptors: MW 406.51, ALogP 4.05, HBA 5, HBD 1, PSA 60.33, QED 0.45
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccc(N)s3)cc2)CC2CCC1N2C
InChIKey: RHXJIBSDVXHTMJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from dopamine transporter of rat caudate-putamen
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 356.49, ALogP 3.74, HBA 5, HBD 1, PSA 55.56, QED 0.85
Compound (SMILES): CCCCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1cc(C(C)C)nc(NCc2nonc2C)c1=O
InChIKey: QAFBFHNIUINEJN-AJZOCDQUSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 590.73, ALogP 2.21, HBA 12, HBD 4, PSA 184.58, QED 0.13
Compound (SMILES): CCCCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O
InChIKey: SFDIMTVHWVLTIP-AIBWNMTMSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 604.75, ALogP 2.38, HBA 12, HBD 4, PSA 184.58, QED 0.14
Compound (SMILES): CCCCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: NQKPXUGRVIESOZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 397.46, ALogP 3.07, HBA 6, HBD 2, PSA 100.76, QED 0.7
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cc([N+](=O)[O-])c([N+](=O)[O-])s3)cc2)CC2CCC1N2C
InChIKey: QJUBSTXVPSUGAE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from dopamine transporter of rat caudate-putamen
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.47, ALogP 3.97, HBA 8, HBD 0, PSA 115.82, QED 0.4
Compound (SMILES): C=CCn1c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c2cc(C(C)C)ccc21
InChIKey: AEXAVZDAYSGECH-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 387.59, ALogP 6.49, HBA 3, HBD 1, PSA 42.23, QED 0.44
Compound (SMILES): NS(=O)(=O)c1nnc(-c2ccccc2Cl)s1
InChIKey: PZVGOWIIHCUHAO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Ki value against human carbonic anhydrase I (hCA I)
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 275.74, ALogP 1.51, HBA 5, HBD 1, PSA 85.94, QED 0.9
Compound (SMILES): CCCCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1cc(C(C)(CC)CC)nc(NCc2nonc2C)c1=O
InChIKey: MTGSTDMYYFQKEE-OWJIYDKWSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 632.81, ALogP 3.16, HBA 12, HBD 4, PSA 184.58, QED 0.11
Compound (SMILES): CCCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O
InChIKey: CKRCPAGGKUFVIT-ZQRQZVKFSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 590.73, ALogP 1.99, HBA 12, HBD 4, PSA 184.58, QED 0.15
Compound (SMILES): CC[C@H]1N=C(N)[Se][C@@H]1C
InChIKey: TWHXDFKGBONPPR-RFZPGFLSSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against neuronal nitric acid synthase
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 191.14
Compound (SMILES): O=C1NC(=O)C2(CCC(=O)N2c2ccc(Oc3ccc(Cl)cc3)cc2)C(=O)N1
InChIKey: FKICHBNUXJBKPB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 399.79, ALogP 2.36, HBA 5, HBD 2, PSA 104.81, QED 0.77
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@@H](CC(=O)O)Cc2ccc(CP(=O)(O)O)cc2)CCCCC1)C(=O)NCCNc1ccc([N+](=O)[O-])c2nonc12
InChIKey: LKYLLHOSMFJONU-IRLDBZIGSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Apparent dissociation constant for human growth factor receptor bound protein 2
Measurement: Kd = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 746.67, ALogP 0.85, HBA 12, HBD 8, PSA 319.31, QED 0.04
Compound (SMILES): CCCCCCN(C)CC(=O)C(CC(=O)O)NC(=O)C(CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O.Cl
InChIKey: KHVUJWBFJSFHTC-UHFFFAOYSA-N
Target: Caspase-10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92851
Assay: Inhibitory concentration against caspase-10 in neuronal precursor (NT2) cells
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 575.71, ALogP 2.84, HBA 11, HBD 3, PSA 172.55, QED 0.24
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)cc3F)[C@@H]1C2
InChIKey: RSFYCYALEFGUNU-VNQPRFMTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro agonist activity for estrogen receptor beta expressed in COS-1 cells
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 278.32, ALogP 2.94, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): CC1CNCCc2cc(OCc3ccccc3)c(Br)cc21
InChIKey: BNEIDDXVFTVOOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Effective concentration towards 5-hydroxytryptamine 2A receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 346.27, ALogP 4.28, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): COc1cc2c(cc1Br)CCNCC2
InChIKey: GDBBQVJRKVPDDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Effective concentration towards 5-hydroxytryptamine 2A receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 256.14, ALogP 2.15, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): CC(C)ON([C@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: DGZZVIWCMGVHGV-IBGZPJMESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 406.5, ALogP 3.21, HBA 5, HBD 2, PSA 95.94, QED 0.52
Compound (SMILES): CCC(CC)C(=O)Nc1sc2c(c1C#N)CCC(C(C)(C)CC)C2
InChIKey: SWIBDWBSJSJQHL-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of glucagon induced cAMP accumulation in human glucagon receptor transfected CHO cells
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 346.54, ALogP 5.54, HBA 3, HBD 1, PSA 52.89, QED 0.74
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)cc3C)[C@@H]1C2
InChIKey: QQHIAIWSMBOEAM-IXDOHACOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro agonist activity for estrogen receptor alpha expressed in COS-1 cells
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 274.36, ALogP 3.11, HBA 3, HBD 2, PSA 49.69, QED 0.81
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)cc3O)[C@@H]1C2
InChIKey: DPSFHIZAYAXNOM-VNQPRFMTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro agonist activity for estrogen receptor beta expressed in COS-1 cells
Measurement: EC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 276.33, ALogP 2.5, HBA 4, HBD 3, PSA 69.92, QED 0.73
Compound (SMILES): CCC1CNCCc2cc(OC)c(Br)cc21
InChIKey: QSLHEIFNJPYBLS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Effective concentration towards 5-hydroxytryptamine 2A receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 284.2, ALogP 3.1, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(O)cc1)OC2(C)C
InChIKey: BBZPJHFECDCNGT-BMFZPTHFSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro agonist activity for estrogen receptor beta expressed in COS-1 cells
Measurement: EC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 258.36, ALogP 4.21, HBA 2, HBD 1, PSA 29.46, QED 0.76
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(O)c(C)c1)OC2(C)C
InChIKey: QBOFQDFMEXQIRC-INMHGKMJSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro agonist activity for estrogen receptor beta expressed in COS-1 cells
Measurement: EC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 272.39, ALogP 4.52, HBA 2, HBD 1, PSA 29.46, QED 0.76
Compound (SMILES): CC(C)ON([C@H](CCNC(=O)OCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PKVXJRTWUNPBJP-RUZDIDTESA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human matrix metalloprotease-7
Measurement: IC50 > 24390 nM (pChEMBL 4.61299991607666)
Descriptors: MW 541.63, ALogP 3.87, HBA 7, HBD 3, PSA 134.27, QED 0.23
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)c(O)c3)[C@@H]1C2
InChIKey: HQDMLAXQJXSXAF-UHOFOFEASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro agonist activity for estrogen receptor beta expressed in COS-1 cells
Measurement: EC50 = 3164 nM (pChEMBL 5.5)
Descriptors: MW 276.33, ALogP 2.5, HBA 4, HBD 3, PSA 69.92, QED 0.57
Compound (SMILES): COc1cc2c(cc1Br)C(C(C)C)CNCC2
InChIKey: IHRBUEKNYVJQIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Effective concentration towards 5-hydroxytryptamine 2B receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 298.22, ALogP 3.34, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): O=C(CS)NCCCCCC(=O)Nc1cccc2cccnc12
InChIKey: KQBNGYXGCIUPHR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of His-tagged HDAC2 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 7380 nM (pChEMBL 5.130000114440918)
Descriptors: MW 331.44, ALogP 2.78, HBA 4, HBD 3, PSA 71.09, QED 0.51
Compound (SMILES): CC1=CC[C@]2(O)C[C@H]1[C@H](c1ccc(O)cc1)OC2(C)C
InChIKey: YNKRUTGAPWVBSE-VYDXJSESSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro agonist activity for estrogen receptor beta expressed in COS-1 cells
Measurement: EC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 274.36, ALogP 3.33, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): CC1=CC[C@]2(O)C[C@H]1[C@H](c1ccc(O)cc1Cl)OC2(C)C
InChIKey: SHRHJCVYKRLOJT-KMFMINBZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro agonist activity for estrogen receptor beta expressed in COS-1 cells
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 308.81, ALogP 3.98, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): COc1cc2c(cc1Br)C(C)CNCC2
InChIKey: HQQAIJWQKAFMGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Effective concentration towards 5-hydroxytryptamine 2A receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 270.17, ALogP 2.71, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CCC(CC)C(=O)Nc1sc2c(c1C#N)CCC(N(Cc1ccc(Cl)cc1Cl)C(C)C)C2
InChIKey: LBUDISJZPKCKEP-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of glucagon induced cAMP accumulation in human glucagon receptor transfected CHO cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 492.52, ALogP 7.07, HBA 4, HBD 1, PSA 56.13, QED 0.43
Compound (SMILES): CC(C)ON([C@H](CCN)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ODABXNMRQKCARG-GOSISDBHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: IC50 = 4517 nM (pChEMBL 5.340000152587891)
Descriptors: MW 407.49, ALogP 1.91, HBA 6, HBD 3, PSA 121.96, QED 0.43
Compound (SMILES): CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2CCCc1ccccc1
InChIKey: BSDGVWPNRBNWIE-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 465.7, ALogP 7.94, HBA 3, HBD 1, PSA 42.23, QED 0.33
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)cc3)[C@@H]1C2
InChIKey: XXIFNRNIQJKFLP-OWCLPIDISA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro agonist activity for estrogen receptor beta expressed in COS-1 cells
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 260.33, ALogP 2.8, HBA 3, HBD 2, PSA 49.69, QED 0.8
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)c(C)c3)[C@@H]1C2
InChIKey: KMPUNUJGLAPLBV-HYVNUMGLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro agonist activity for estrogen receptor beta expressed in COS-1 cells
Measurement: EC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 274.36, ALogP 3.11, HBA 3, HBD 2, PSA 49.69, QED 0.81
Compound (SMILES): CC1=CC[C@]2(O)C[C@H]1[C@H](c1ccc(O)cc1F)OC2(C)C
InChIKey: YVRAFMXBMRYBMA-KMFMINBZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro agonist activity for estrogen receptor beta expressed in COS-1 cells
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 292.35, ALogP 3.47, HBA 3, HBD 2, PSA 49.69, QED 0.78
Compound (SMILES): CC1=CC[C@]2(O)C[C@H]1[C@H](c1ccc(O)c(F)c1)OC2(C)C
InChIKey: NFLVQZQOYJFDSY-PVUWLOKVSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro agonist activity for estrogen receptor beta expressed in COS-1 cells
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 292.35, ALogP 3.47, HBA 3, HBD 2, PSA 49.69, QED 0.78
Compound (SMILES): CCC(CC)C(=O)Nc1sc2c(c1C#N)CCC(N(C)C1CCCc3ccccc31)C2
InChIKey: FRZRQGVRAANXRI-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of glucagon induced cAMP accumulation in human glucagon receptor transfected CHO cells
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 435.64, ALogP 5.86, HBA 4, HBD 1, PSA 56.13, QED 0.62
Compound (SMILES): COc1ccc2c(c1)CCNCC2C
InChIKey: AMIACDDVTGCQRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Effective concentration towards 5-hydroxytryptamine 2A receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 191.27, ALogP 1.94, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PHGLPDURIUEELR-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 364.42, ALogP 2.19, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3cc(C)c(O)c(C)c3)[C@@H]1C2
InChIKey: OGIWSTQQDCHRSG-BPQIPLTHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro agonist activity for estrogen receptor beta expressed in COS-1 cells
Measurement: EC50 = 2825 nM (pChEMBL 5.550000190734863)
Descriptors: MW 288.39, ALogP 3.42, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): CCC(CC)C(=O)Nc1sc(C(=O)N(Cc2ccc(Cl)cc2Cl)C(C)C)c(C)c1C#N
InChIKey: SKAHOANFYMJREK-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of glucagon induced cAMP accumulation in human glucagon receptor transfected CHO cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 480.46, ALogP 6.66, HBA 4, HBD 1, PSA 73.2, QED 0.46
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1ccccc1C2=O
InChIKey: UVUYDEPVVFJIAY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 273.3, ALogP 2.94, HBA 4, HBD 1, PSA 68.87, QED 0.58
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)c(F)c3)[C@@H]1C2
InChIKey: DIPQTUAUGROOHV-UHOFOFEASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro agonist activity for estrogen receptor beta expressed in COS-1 cells
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 278.32, ALogP 2.94, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): COc1cc2c(cc1Cl)C(C)CNCC2
InChIKey: SJJIKXOJEDKQRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Effective concentration towards 5-hydroxytryptamine 2A receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 225.72, ALogP 2.6, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): COc1cc2c(cc1I)C(C)CNCC2
InChIKey: IIXFGYNBVWNWNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Effective concentration towards 5-hydroxytryptamine 2A receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 317.17, ALogP 2.55, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)C(C)CNCC2
InChIKey: VZPBGKYNLKOIBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Effective concentration towards 5-hydroxytryptamine 2A receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 259.27, ALogP 2.96, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): CC(C)ON(C(C(=O)NO)C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: DGZZVIWCMGVHGV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 406.5, ALogP 3.21, HBA 5, HBD 2, PSA 95.94, QED 0.52
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1ccccc1C2
InChIKey: UWHWGZQVQROQEV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from A1 adenosine receptor (unknown origin) expressed in CHO cell membrane incubated for 60 mins at room temperature by NXT microplate scintillation counter analysis
Measurement: Ki = 13.44 nM (pChEMBL 7.869999885559082)
Descriptors: MW 259.31, ALogP 3.3, HBA 3, HBD 1, PSA 51.8, QED 0.57
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)c(Cl)c3)[C@@H]1C2
InChIKey: URXYDHZXOGBMNU-UHOFOFEASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro agonist activity for estrogen receptor beta expressed in COS-1 cells
Measurement: EC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 294.78, ALogP 3.45, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCNC(=O)CS)cc1
InChIKey: DZDWFEQPDJSYRZ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of His-tagged HDAC2 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.41, ALogP 0.92, HBA 4, HBD 3, PSA 61.44, QED 0.52
Compound (SMILES): O=C(CS)NCCCCCCNC(=O)Nc1ccccc1
InChIKey: ZOONFWOWCXQYQQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of His-tagged HDAC2 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.44, ALogP 2.41, HBA 3, HBD 4, PSA 70.23, QED 0.42
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)cc3Cl)[C@@H]1C2
InChIKey: KRAYIMNKVKRAKX-VNQPRFMTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro agonist activity for estrogen receptor beta expressed in COS-1 cells
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 294.78, ALogP 3.45, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): CC1CNCCc2cc(O)c(Br)cc21
InChIKey: UWFSZQMKPCCKFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Effective concentration towards 5-hydroxytryptamine 2A receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 256.14, ALogP 2.4, HBA 2, HBD 2, PSA 32.26, QED 0.75
Compound (SMILES): CCOc1cc2c(cc1Br)C(C)CNCC2
InChIKey: LQGCCOADXMPGTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Effective concentration towards 5-hydroxytryptamine 2A receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 284.2, ALogP 3.1, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CC(C)Oc1cc2c(cc1Br)C(C)CNCC2
InChIKey: OKANWZMGTYYNOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Effective concentration towards 5-hydroxytryptamine 2A receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 298.22, ALogP 3.49, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CC(C)ON([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: DGZZVIWCMGVHGV-LJQANCHMSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Bacillus thermoproteolyticus pseudolysin pretreated with compound for 15 mins followed by the addition of Abz-Ala-Gly-leu-Ala-p-nitrobenzalamide as substrate by spectrofluorometry
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 406.5, ALogP 3.21, HBA 5, HBD 2, PSA 95.94, QED 0.52
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCCCNC(=O)CS)cc1
InChIKey: NGLUZLJLVYSKLA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of His-tagged HDAC2 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 337.49, ALogP 2.09, HBA 4, HBD 3, PSA 61.44, QED 0.45
Compound (SMILES): CN[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)O
InChIKey: QAFHHWFRTULWIL-OQZBCNBHSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of glucagon induced cAMP accumulation in human glucagon receptor transfected CHO cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 3509.87
Compound (SMILES): CCC(CC)C(=O)Nc1sc2c(c1C#N)CCC(N(C)Cc1ccc(Cl)cc1Cl)C2
InChIKey: CCPYJKBUUNBZNC-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of glucagon induced cAMP accumulation in human glucagon receptor transfected CHO cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 464.46, ALogP 6.29, HBA 4, HBD 1, PSA 56.13, QED 0.52
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)c(Br)c3)[C@@H]1C2
InChIKey: FQHSRAHYODRRKI-UHOFOFEASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro agonist activity for estrogen receptor beta expressed in COS-1 cells
Measurement: EC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 339.23, ALogP 3.56, HBA 3, HBD 2, PSA 49.69, QED 0.81
Compound (SMILES): CC1CNCCc2c(Cl)cc(Cl)cc21
InChIKey: LVDZEHWRCDOGFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Effective concentration towards 5-hydroxytryptamine 2A receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 230.14, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CC1CNCCc2cc(Cl)c(Cl)cc21
InChIKey: KTCVEIAEKPSBCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Effective concentration towards 5-hydroxytryptamine 2A receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 230.14, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CC1CNCCc2ccc(Cl)c(Cl)c21
InChIKey: VUYGFWKOVMRUIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Effective concentration towards 5-hydroxytryptamine 2A receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 230.14, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CC1CNCCc2cc(F)c(Cl)cc21
InChIKey: AELPHXGUKIVCSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 213.68, ALogP 2.73, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): CCc1cc(-c2n[nH]c(C(=O)O)c2-c2ccc3c(c2)OCO3)c(O)cc1O
InChIKey: LCTWZJKHOGKNMX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 by surface plasmon resonance assay
Measurement: Kd = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 368.35, ALogP 3.14, HBA 6, HBD 4, PSA 124.9, QED 0.56
Compound (SMILES): CCc1cc(-c2n[nH]cc2-c2c[nH]cn2)c(O)cc1O
InChIKey: ATORUNMAUREKMH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 by surface plasmon resonance assay
Measurement: Kd = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 270.29, ALogP 2.44, HBA 4, HBD 4, PSA 97.82, QED 0.59
Compound (SMILES): COc1cc2c(cc1Br)[C@@H](C)CNCC2
InChIKey: HQQAIJWQKAFMGF-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Effective concentration towards 5-hydroxytryptamine 2A receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 270.17, ALogP 2.71, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): COc1cc2c(cc1Br)[C@H](C)CNCC2
InChIKey: HQQAIJWQKAFMGF-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Effective concentration towards 5-hydroxytryptamine 2A receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 270.17, ALogP 2.71, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): COc1cc([C@@H]2OC[C@]3(CO)CC=C(C)[C@H]2C3)ccc1O
InChIKey: ZRCWCCFJYHCAAK-XOKHGSTOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro agonist activity for estrogen receptor beta expressed in COS-1 cells
Measurement: EC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 290.36, ALogP 2.81, HBA 4, HBD 2, PSA 58.92, QED 0.84
Compound (SMILES): CC1CNCCc2ccc(Cl)c(F)c21
InChIKey: LSYBMYCVSJZAMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Effective concentration towards 5-hydroxytryptamine 2A receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 213.68, ALogP 2.73, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): Clc1ccc2c(c1)CCNCC2
InChIKey: ZJIUEDYXZUIMNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Effective concentration towards 5-hydroxytryptamine 2A receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 181.67, ALogP 2.03, HBA 1, HBD 1, PSA 12.03, QED 0.65
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)cc3)[C@]1(C)C2
InChIKey: BTMLDEFXAAGOSN-GVDBMIGSSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro agonist activity for estrogen receptor beta expressed in COS-1 cells
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 274.36, ALogP 3.19, HBA 3, HBD 2, PSA 49.69, QED 0.81
Compound (SMILES): CC1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Effective concentration towards 5-hydroxytryptamine 2A receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CC1CNCCc2c(Cl)cccc21
InChIKey: HMGASYPJYKHVCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Effective concentration towards 5-hydroxytryptamine 2A receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CC1CNCCc2cc(Cl)ccc21
InChIKey: PDZGZUADJGRISH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Effective concentration towards 5-hydroxytryptamine 2A receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)cc3Cl)[C@]1(C)C2
InChIKey: NNYFCIAHEUYMFZ-GVDBMIGSSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro agonist activity for estrogen receptor beta expressed in COS-1 cells
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 308.81, ALogP 3.84, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)c(F)c3)[C@]1(C)C2
InChIKey: OQSPFWYBYACCQS-GVDBMIGSSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro agonist activity for estrogen receptor beta expressed in COS-1 cells
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 292.35, ALogP 3.33, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): CC1CNCCc2cccc(Cl)c21
InChIKey: MSXFEKRSKBQMGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Effective concentration towards 5-hydroxytryptamine 2A receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CC1CNCCc2ccc(F)cc21
InChIKey: TXVNTTRQUFIPMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Effective concentration towards 5-hydroxytryptamine 2A receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 179.24, ALogP 2.07, HBA 1, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): C[C@@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Effective concentration towards 5-hydroxytryptamine 2A receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CC1CNCCc2ccc(Br)cc21
InChIKey: KRBZRTWDEJCQIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Effective concentration towards 5-hydroxytryptamine 2A receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 240.14, ALogP 2.7, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): N[C@@H](Cn1c(=O)c(-c2ccccc2F)c2n(c1=O)C(c1ccccc1)CS2)c1ccccc1
InChIKey: IVIDZBGALXXDPN-HMTLIYDFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity at human GnRH receptor
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 459.55, ALogP 4.21, HBA 6, HBD 1, PSA 70.02, QED 0.45
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)cc3F)[C@]1(C)C2
InChIKey: FUYSWNHZVKBPMV-GVDBMIGSSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro agonist activity for estrogen receptor beta expressed in COS-1 cells
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 292.35, ALogP 3.33, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): CC1CNCCc2ccc(C(F)(F)F)cc21
InChIKey: GBYLNYMTYZRQLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Effective concentration towards 5-hydroxytryptamine 2A receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 229.24, ALogP 2.95, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)c(Cl)c21
InChIKey: VUYGFWKOVMRUIC-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Effective concentration towards 5-hydroxytryptamine 2A receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 230.14, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): C[C@@H]1CNCCc2ccc(Cl)c(Cl)c21
InChIKey: VUYGFWKOVMRUIC-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Effective concentration towards 5-hydroxytryptamine 2A receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 230.14, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): COc1ccc2c(c1)C(C)CNCC2
InChIKey: VCCXGIDBLWAVNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Effective concentration towards 5-hydroxytryptamine 2A receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 191.27, ALogP 1.94, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): CC1CNCCc2ccccc21
InChIKey: ZRPYKXHZFPGPRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 161.25, ALogP 1.94, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C(\S)NNc2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: LMOVLKDQQHGBIH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 440.42, ALogP 2.47, HBA 4, HBD 4, PSA 96.58, QED 0.11
Compound (SMILES): COC[C@@H]1CN(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1
InChIKey: NIBJOLRGYNXOPG-QPPBQGQZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 526.51, ALogP 5.97, HBA 4, HBD 0, PSA 45.67, QED 0.4
Compound (SMILES): CCO[C@@H](Cc1ccc(OCc2ccc(COc3ccc(C[C@H](OCC)C(=O)O)cc3)cc2)cc1)C(=O)O
InChIKey: BYBPIVHGYNBROU-NSOVKSMOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration for human peroxisome proliferator-activated receptor gamma
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 522.59, ALogP 4.91, HBA 6, HBD 2, PSA 111.52, QED 0.27
Compound (SMILES): C[C@@H]1CN(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1
InChIKey: GIMAFLOOKFRGCY-TZIWHRDSSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 496.48, ALogP 6.35, HBA 3, HBD 0, PSA 36.44, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C(\S)NNc2ccccc2F)cc1
InChIKey: RZZMXYDKPZINQM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against catalytic domain of human carbonic anhydrase XII
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 368.46, ALogP 1.92, HBA 4, HBD 4, PSA 96.58, QED 0.27
Compound (SMILES): CO[C@@H]1CN(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1
InChIKey: OTRJGARPBIJRKG-JIPXPUAJSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 512.48, ALogP 5.73, HBA 4, HBD 0, PSA 45.67, QED 0.44
Compound (SMILES): Cc1ccccc1C(=O)c1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(C(C)C)cc12
InChIKey: CPNZVQJZKVIEOE-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 502.05, ALogP 7.66, HBA 3, HBD 1, PSA 59.3, QED 0.25
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(/C)C#Cc2ccccc2)cc1)C(=O)O
InChIKey: MFQIQMISMHBYLM-BBXQBHCASA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration for human peroxisome proliferator-activated receptor gamma
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 364.44, ALogP 4.1, HBA 3, HBD 1, PSA 55.76, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C(\S)NC(CO)C(O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: HHMHYJUQPUDTRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 454.53, ALogP 0.75, HBA 7, HBD 5, PSA 168.15, QED 0.12
Compound (SMILES): O=C(c1ccc2ncccc2c1)N1CCC(N2CC[C@H](Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1
InChIKey: BKSRLDUBSLBPQQ-OFNKIYASSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 512.48, ALogP 5.32, HBA 4, HBD 1, PSA 56.67, QED 0.5
Compound (SMILES): CCNC(=O)NC[C@@H]1C[C@H]1c1cccc2c1C[C@@H](CCCCc1ccccc1)O2
InChIKey: WTCKOYJTECTUQR-TUNNFDKTSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against Melatonin receptor type 1B stably expressed in NIH3T3 cells using 2-[125I]iodomelatonin
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 392.54, ALogP 4.83, HBA 2, HBD 2, PSA 50.36, QED 0.6
Compound (SMILES): CCNC(=O)NC[C@@H]1C[C@H]1c1c(Cl)ccc2c1C[C@@H](CCCCc1ccccc1)O2
InChIKey: PYZDDNCOVWNABU-XUVXKRRUSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against Melatonin receptor type 1B stably expressed in NIH3T3 cells using 2-[125I]iodomelatonin
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 426.99, ALogP 5.48, HBA 2, HBD 2, PSA 50.36, QED 0.52
Compound (SMILES): NN(NC(=S)NCCc1ccc(S(N)(=O)=O)cc1)c1c(F)c(F)c(F)c(F)c1F
InChIKey: UVBRNWRRLAZDRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 455.43, ALogP 1.33, HBA 5, HBD 4, PSA 113.48, QED 0.13
Compound (SMILES): CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O
InChIKey: XUFXOAAUWZOOIT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 645.61, ALogP -8.56, HBA 19, HBD 14, PSA 321.17, QED 0.1
Compound (SMILES): O=C(CCCCCCCCc1ccccc1)c1nc2ncccc2o1
InChIKey: NJTITWJIQQDCQO-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 336.44, ALogP 5.38, HBA 4, HBD 0, PSA 55.99, QED 0.37
Compound (SMILES): CC(C)[C@H](OC(=O)Nc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: VADGDBPFZAUONM-CVRLYYSRSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration against Caspase-6
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 368.36, ALogP 1.76, HBA 5, HBD 3, PSA 121.8, QED 0.61
Compound (SMILES): CC(=O)NCCCc1cccc2c1C[C@@H](CCCCc1ccccc1)O2
InChIKey: UKEQYEOJOXOZPK-OAQYLSRUSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against Melatonin receptor type 1B stably expressed in NIH3T3 cells using 2-[125I]iodomelatonin
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 351.49, ALogP 4.47, HBA 2, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): CN(C)CC/N=C(/S)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: HZOQBKGMAFMVBA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 330.48, ALogP 0.31, HBA 4, HBD 3, PSA 87.79, QED 0.38
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/c2ccccc2)cc1)C(=O)O
InChIKey: XPIWMJMYFHUGRW-AIADIJKESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma by transactivation assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 326.39, ALogP 3.81, HBA 3, HBD 1, PSA 55.76, QED 0.76
Compound (SMILES): CCC(=O)NCCCc1cccc2c1C[C@@H](CCCCc1ccccc1)O2
InChIKey: HGVWVYPMCQEETQ-OAQYLSRUSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against Melatonin receptor type 1B stably expressed in NIH3T3 cells using 2-[125I]iodomelatonin
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 365.52, ALogP 4.86, HBA 2, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): CCCC(=O)NCCCc1cccc2c1C[C@@H](CCCCc1ccccc1)O2
InChIKey: UIQJYQUDFMYERT-JOCHJYFZSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against Melatonin receptor type 1B stably expressed in NIH3T3 cells using 2-[125I]iodomelatonin
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 379.54, ALogP 5.25, HBA 2, HBD 1, PSA 38.33, QED 0.54
Compound (SMILES): CN1CCN(N/N=C(\S)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: AZIQSYGOGRWZMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 344.47, ALogP -0.3, HBA 6, HBD 4, PSA 103.06, QED 0.26
Compound (SMILES): CC(C)C(=O)NCCCc1cccc2c1C[C@@H](CCCCc1ccccc1)O2
InChIKey: BDZIORYHQPNRQW-JOCHJYFZSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against Melatonin receptor type 1B stably expressed in NIH3T3 cells using 2-[125I]iodomelatonin
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 379.54, ALogP 5.11, HBA 2, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): NCCCN1CCN(CCCN/N=C(\S)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: OSLUBXRYWCDYPG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 429.62, ALogP -0.11, HBA 7, HBD 5, PSA 129.08, QED 0.12
Compound (SMILES): C[C@@H](N)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: AKWRNBWMGFUAMF-ZESMOPTKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in human HOS cells co-expressing HIV-1 FITC-gp120 CM235 assessed inhibition of CD4 dependent gp120 CM235 binding to CCR5 by western blot analysis
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 856.89, ALogP -8.45, HBA 16, HBD 16, PSA 437.28, QED 0.05