lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)oc3ccccc23)cc1F
InChIKey: BZOBGQWGXDLWEF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant cyclooxygenase-1 enzyme
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 397.43, ALogP 4.56, HBA 4, HBD 1, PSA 82.53, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(-c2oc3ccccc3c2-c2ccc(F)cc2)cc1
InChIKey: LTVLTXKJASKRMD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant cyclooxygenase-1 enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.41, ALogP 5.31, HBA 3, HBD 0, PSA 47.28, QED 0.49
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1
InChIKey: VHXNKPBCCMUMSW-FQEVSTJZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 393.36, ALogP 1.99, HBA 8, HBD 1, PSA 124.56, QED 0.31
Compound (SMILES): C[C@H](N)CN1CCc2cc(F)c(I)cc21
InChIKey: KZFPTLZBQZDFHT-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Functional activity against human 5-hydroxytryptamine 2B receptor expressed in CHO cells using fluorometric imaging plate reader
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 320.15, ALogP 2.14, HBA 2, HBD 1, PSA 29.26, QED 0.85
Compound (SMILES): C[C@H](NC(=O)OCc1ccc(COC(=O)N[C@@H](C)C(=O)NCc2ccc(CN)cc2)cc1)C(=O)NCc1ccc(CN)cc1
InChIKey: UFOLUMXDIVXLEH-VXKWHMMOSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory potency against plasmin
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 604.71, ALogP 2.47, HBA 8, HBD 6, PSA 186.9, QED 0.16
Compound (SMILES): C[C@@H](NC(=O)OCc1ccc(COC(=O)N[C@H](C)C(=O)NCc2ccc(CN)cc2)cc1)C(=O)NCc1ccc(CN)cc1
InChIKey: UFOLUMXDIVXLEH-FGZHOGPDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory potency against trypsin
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 604.71, ALogP 2.47, HBA 8, HBD 6, PSA 186.9, QED 0.16
Compound (SMILES): CN(CC(=O)NCc1ccc(CN)cc1)C(=O)OCc1ccc(COC(=O)N(C)CC(=O)NCc2ccc(CN)cc2)cc1
InChIKey: ACULTQKPVQHRLM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory potency against trypsin
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 604.71, ALogP 2.37, HBA 8, HBD 4, PSA 169.32, QED 0.22
Compound (SMILES): NCc1ccc(CNC(=O)CNC(=O)OCc2ccc(COC(=O)NCC(=O)NCc3ccc(CN)cc3)cc2)cc1
InChIKey: IEDBGWNXIHURPN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory potency against trypsin
Measurement: Ki = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 576.65, ALogP 1.69, HBA 8, HBD 6, PSA 186.9, QED 0.17
Compound (SMILES): COc1ccc(Cl)cc1-c1cc(Cl)cc2c1N1CCNCCC1C2
InChIKey: USHJYIMZTIQJAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioligand.
Measurement: Ki = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 363.29, ALogP 4.39, HBA 3, HBD 1, PSA 24.5, QED 0.86
Compound (SMILES): CCc1ccc2cc(OC(=O)NC3CCCCC3)ccc2c1
InChIKey: UIXGBFPEEHLFJO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [3H]anandamide binding to fatty acid amide hydrolase of rat brain membrane
Measurement: IC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 297.4, ALogP 4.82, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CNC4=C(I)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: XMQMZYQNOSKHEN-WJNXFHOPSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 498.45, ALogP 4.53, HBA 3, HBD 1, PSA 49.41, QED 0.58
Compound (SMILES): Oc1ccc(C[C@H]2CCCN2CCCCCCN2CCC[C@H]2Cc2ccc(O)c(O)c2)cc1O
InChIKey: VQJOREUOQIWUDM-PSWAGMNNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in rat striatal membranes using [3H]spiperone
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 468.64, ALogP 4.78, HBA 6, HBD 4, PSA 87.4, QED 0.28
Compound (SMILES): COc1ccc2c(ncn2-c2ccccc2)c1OC
InChIKey: JRWVZOGXZFWDAG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 254.29, ALogP 3.04, HBA 4, HBD 0, PSA 36.28, QED 0.72
Compound (SMILES): Clc1ccccc1-c1cccc2c1N1CCNCCC1C2
InChIKey: NGXRAELNXZLHSX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioligand.
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 298.82, ALogP 3.73, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CCC2C3CN=C4C=C(O)C5CC5[C@]4(C)C3CC[C@@]21C
InChIKey: QSCGAVYHYGPGTM-YJRDHCRSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 384.56, ALogP 4.51, HBA 3, HBD 2, PSA 61.69, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(CC=C(C)C)C(=O)NO)cc1
InChIKey: COEXRWHXVMMHEF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of matrix metalloprotease-9
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 327.4, ALogP 2.09, HBA 5, HBD 2, PSA 92.7, QED 0.47
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](OC[C@@H]4CO4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: MRMVSXBCKQGIRC-HHWLIEDYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of 0.5 nM [3H]bremazocine from guinea pig brain membrane opioid receptor kappa with 100 nM DAGO and 100 nM DPDPE
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 399.49, ALogP 1.74, HBA 6, HBD 2, PSA 74.69, QED 0.74
Compound (SMILES): COC(=O)c1sccc1NC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: KKQMABIOYQQXFZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.21, ALogP 4.49, HBA 4, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCCC3=O)nn2C)CC1
InChIKey: WEGSBUBJYGWBQE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Compound was evaluated for its binding affinity towards COS cell membrane expressing the human Alpha-1B adrenergic receptor
Measurement: Ki = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 425.58, ALogP 3.04, HBA 6, HBD 0, PSA 53.84, QED 0.68
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: GGGHOARHZNQZFF-UBCBZESQSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human 5-alpha reductase-1 at a concentration of 5 microL after pre-incubation for 10 minutes
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 372.55, ALogP 3.82, HBA 3, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CN(CC)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: CKIDATLRUHCUAK-KFFMOSLCSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 400.61, ALogP 4.5, HBA 3, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CN(C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: WGXIPTXZHSOQQB-DCRVZYSOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 386.58, ALogP 4.11, HBA 3, HBD 0, PSA 40.62, QED 0.73
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)c1c(F)cccc1F
InChIKey: VMHSXXYBIGKEMM-CDOGOKGZSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 413.51, ALogP 5.06, HBA 3, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): C=CCOc1ccc2c(ncn2-c2ccccc2)c1Br
InChIKey: HVIXRKTVUXNDKM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.2, ALogP 4.35, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): Oc1ccc2c(ncn2-c2ccccc2)c1Br
InChIKey: GYFBHWXMWWQUOF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 289.13, ALogP 3.49, HBA 3, HBD 1, PSA 38.05, QED 0.74
Compound (SMILES): CC1(C)CC(=O)Nc2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: FRCJKSNXURVRRW-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transactivation potency for Retinoic acid receptor gamma
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 319.36, ALogP 3.4, HBA 2, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): CC1(C)CCNc2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: SIQAHEVWLUDACF-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transactivation potency for Retinoic acid receptor gamma
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 305.38, ALogP 3.88, HBA 2, HBD 2, PSA 49.33, QED 0.79
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCCC3=O)n(C)n2)CC1
InChIKey: OALIYDQKZULGGT-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Compound was evaluated for its binding affinity towards COS cell membrane expressing the human Alpha-1B adrenergic receptor
Measurement: Ki = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 425.58, ALogP 3.04, HBA 6, HBD 0, PSA 53.84, QED 0.68
Compound (SMILES): CN(C)C(=S)Oc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: VQEHSXWQZHZMJJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.38, ALogP 3.25, HBA 4, HBD 0, PSA 30.29, QED 0.68
Compound (SMILES): CSc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: ZAFMFDKGUGVXFS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by human fibroblast growth factor receptor 1
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 240.33, ALogP 3.75, HBA 3, HBD 0, PSA 17.82, QED 0.63
Compound (SMILES): CN(C)CCCOc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: TVCMMAFYYAKVLR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by human fibroblast growth factor receptor 1
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 295.39, ALogP 3.36, HBA 4, HBD 0, PSA 30.29, QED 0.65
Compound (SMILES): CCOc1ccc(S(=O)(=O)C(C)(Cc2ccc(OCCN(CC)CC)cc2)C(=O)NO)cc1
InChIKey: JQVXQUOPUHBHAD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 478.61, ALogP 3.09, HBA 7, HBD 2, PSA 105.17, QED 0.34
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]([C@@H](C)O)C(=O)N1)C(=O)O
InChIKey: NBMOVRAPBWKSOS-RZJCKZIGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DPDPE binding to Opioid receptor delta 1 of rat brain membranes
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 1065.24
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1CSSC(C)(C)[C@H](NC(=O)[C@H](N)c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]([C@@H](C)O)C(=O)N1)C(=O)O
InChIKey: OEGHPXWUWKEXCF-WJMAAKBCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DPDPE binding to Opioid receptor delta 1 of rat brain membranes
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 1047.27
Compound (SMILES): C=CCc1c(OC(=O)Nc2ccccc2)ccc2ccc(=O)oc12
InChIKey: IATXHOGCUCWLLU-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory activity against 5-alpha-reductase type 1 in cell culture system using LNCaP cells (androgen-sensitive human prostatic cancer cell line)
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 321.33, ALogP 4.13, HBA 4, HBD 1, PSA 68.54, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCC(C)C)(Cc2cccnc2)C(=O)NO)cc1
InChIKey: JGDVFBCMNUSQQW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of matrix metalloprotease-9
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 406.5, ALogP 2.79, HBA 6, HBD 2, PSA 105.59, QED 0.49
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(Cc3ccccc3)C1N2Cc1ccccc1
InChIKey: YSZQKPILONCHJM-ZCJYOONXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Anticholinesterase activity against plasma Butyrylcholinesterase (BChE) in humans.
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 427.55, ALogP 4.91, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(OC)cccc2C(=O)NO)cc1
InChIKey: NRADMZCIASMSFG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 442.49, ALogP 3.22, HBA 6, HBD 2, PSA 105.17, QED 0.41
Compound (SMILES): COc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)oc3ccccc23)cc1Cl
InChIKey: HAUPIEHCTKNHQE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant cyclooxygenase-1 enzyme
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 413.88, ALogP 5.08, HBA 4, HBD 1, PSA 82.53, QED 0.51
Compound (SMILES): COc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: BMNCXCJXZKZJII-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 224.26, ALogP 3.03, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): COc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)oc3ccccc23)cc1Cl
InChIKey: QKZDFTTXIOTSIK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant cyclooxygenase-1 enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.89, ALogP 5.83, HBA 4, HBD 0, PSA 56.51, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(-c2oc3ccccc3c2-c2ccc(F)cc2)cc1
InChIKey: WVSOERYRTLIVHL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant cyclooxygenase-1 enzyme
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 367.4, ALogP 4.55, HBA 3, HBD 1, PSA 73.3, QED 0.58
Compound (SMILES): Clc1ccc(-c2cc(C3CCNCC3)[nH]n2)cc1
InChIKey: GELALLNTKKLQLM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki > 1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 261.76, ALogP 3.2, HBA 2, HBD 2, PSA 40.71, QED 0.87
Compound (SMILES): CC(C)OC(Cc1ccc(OCCc2noc(-c3ccccc3C(F)(F)F)n2)cc1)C(=O)O
InChIKey: OYIYBLOVOOUFIW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human peroxisome proliferator activated receptor gamma in CV-1 cell was determined
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 464.44, ALogP 4.8, HBA 6, HBD 1, PSA 94.68, QED 0.46
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1)C(=O)O
InChIKey: POVZJFCCQNWRJN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human peroxisome proliferator activated receptor gamma in CV-1 cell was determined
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 518.41, ALogP 5.77, HBA 6, HBD 1, PSA 94.68, QED 0.36
Compound (SMILES): C=C1C[C@@H](CO[C@@H]2CC[C@@]3(OC(C)=O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)OC1=O
InChIKey: YGMJUEYNRVHCAT-OOXKPLBXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of 0.5 nM [3H]bremazocine from guinea pig brain membrane opioid receptor kappa with 100 nM DAGO and 100 nM DPDPE
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 495.57, ALogP 2.78, HBA 8, HBD 1, PSA 94.53, QED 0.48
Compound (SMILES): C=C1C[C@H](CO[C@@H]2CC[C@@]3(OC(C)=O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)OC1=O
InChIKey: YGMJUEYNRVHCAT-WZWNCYKESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of 0.5 nM [3H]bremazocine from guinea pig brain membrane opioid receptor kappa with 100 nM DAGO and 100 nM DPDPE
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 495.57, ALogP 2.78, HBA 8, HBD 1, PSA 94.53, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)c3ccccc3C2)cc1
InChIKey: DQLYCEYLLWWOCL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant cyclooxygenase-1 enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.44, ALogP 4.74, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): Oc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: OQAPWZCMAFFBBL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 210.24, ALogP 2.73, HBA 3, HBD 1, PSA 38.05, QED 0.67
Compound (SMILES): CC(C)[C@H](CO)N(Cc1cccc(F)c1)c1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: NHIJFJUCOFHPIE-QFIPXVFZSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 497.02, ALogP 5.97, HBA 7, HBD 2, PSA 79.1, QED 0.3
Compound (SMILES): c1ccc(-n2cnc3cc(OCCN4CCOCC4)ccc32)cc1
InChIKey: MGIAPSWVYILGFG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by human fibroblast growth factor receptor 1
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.4, ALogP 2.74, HBA 5, HBD 0, PSA 39.52, QED 0.72
Compound (SMILES): C=CCC(CC=C)(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: COMDPQPBGQXLMK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of matrix metalloprotease-9
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 325.39, ALogP 1.87, HBA 5, HBD 2, PSA 92.7, QED 0.43
Compound (SMILES): CCN(CC)COc1ccc(CC(C)(C(=O)NO)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: NPMTYGOUEKCULB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of matrix metalloprotease-9
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 499.43, ALogP 3.41, HBA 6, HBD 2, PSA 95.94, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(Cc2ccccc2)C(=O)NO)cc1
InChIKey: XBLZKAPRZBJHCZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of matrix metalloprotease-9
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 349.41, ALogP 1.98, HBA 5, HBD 2, PSA 92.7, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(Cc2ccc3ccccc3c2)C(=O)NO)cc1
InChIKey: ZBIYSEFCPUXCRC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of matrix metalloprotease-9
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 399.47, ALogP 3.13, HBA 5, HBD 2, PSA 92.7, QED 0.49
Compound (SMILES): NCCOc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: FRNOZBQRWVZMPL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by human fibroblast growth factor receptor 1
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 253.3, ALogP 2.36, HBA 4, HBD 1, PSA 53.07, QED 0.78
Compound (SMILES): OCC(O)COc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: HUQIRIXVWILFRS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by human fibroblast growth factor receptor 1
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 284.31, ALogP 1.76, HBA 5, HBD 2, PSA 67.51, QED 0.75
Compound (SMILES): COc1ccc(CS(=O)(=O)C(C)(Cc2ccccc2)C(=O)NO)cc1
InChIKey: WJPFHUMULGZBAI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 363.44, ALogP 2.12, HBA 5, HBD 2, PSA 92.7, QED 0.58
Compound (SMILES): c1ccc(-n2cnc3cc(SCCCN4CCOCC4)ccc32)cc1
InChIKey: HCFYTLOODORVLY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by human fibroblast growth factor receptor 1
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 353.49, ALogP 3.84, HBA 5, HBD 0, PSA 30.29, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)C(Cc2ccccc2)C(=O)NO)cc1
InChIKey: HBIQJOZNDMPMAG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of matrix metalloprotease-9
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 335.38, ALogP 1.59, HBA 5, HBD 2, PSA 92.7, QED 0.62
Compound (SMILES): CCCC(CCC)(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: FQZUGHBEAWJYRZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 329.42, ALogP 2.31, HBA 5, HBD 2, PSA 92.7, QED 0.56
Compound (SMILES): CC(C)=CCC(CC=C(C)C)(C(=O)NO)S(=O)(=O)c1ccc(C)cc1
InChIKey: PPTJZFSGDMWVFF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of matrix metalloprotease-9
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 365.5, ALogP 3.73, HBA 4, HBD 2, PSA 83.47, QED 0.44
Compound (SMILES): C=C(CO[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)C(=O)OC
InChIKey: ZLKXBHFJETUNMU-WXIYZNRCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of 0.5 nM [3H]bremazocine from guinea pig brain membrane opioid receptor kappa with 100 nM DAGO and 100 nM DPDPE
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 441.52, ALogP 2.07, HBA 7, HBD 2, PSA 88.46, QED 0.52
Compound (SMILES): CCCCCCCN1CCC(C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: OGWVDDMVJFIRKE-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transactivation potency for Retinoic acid receptor gamma
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 403.57, ALogP 6.24, HBA 2, HBD 1, PSA 40.54, QED 0.44
Compound (SMILES): COC(=O)c1cccc(C(=O)NO)c1N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: WUQMFARMJJXJMN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 471.49, ALogP 2.39, HBA 8, HBD 2, PSA 135.13, QED 0.29
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCCO)nc21
InChIKey: IGKKQXCKNSJVEA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 2593 nM (pChEMBL 5.590000152587891)
Descriptors: MW 360.85, ALogP 3.6, HBA 7, HBD 3, PSA 87.89, QED 0.56
Compound (SMILES): NCCCCC(N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)C[C@H]1C(=O)NCC(=O)NC(Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N[C@@H]1CSc2ccccc2N(CC(=O)O)C1=O
InChIKey: UXMVCNAZMAVIBE-SXGBRQJCSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Ability to bind to human cloned B1 receptor in competition binding experiments with [3H][des-Arg10,Leu9]-Kallidin.
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 1044.23
Compound (SMILES): O=C(O)C[C@@H](C#Cc1ccccc1)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1
InChIKey: AFEBUYQIVROWSL-FGZHOGPDSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of thrombin-induced human gel-filtered platelet aggregation.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 439.56, ALogP 2.02, HBA 4, HBD 3, PSA 98.74, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(C/C=C/c2ccccc2)C(=O)NO)cc1
InChIKey: BKJCTJQMBGJOHN-RMKNXTFCSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of matrix metalloprotease-9
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 375.45, ALogP 2.84, HBA 5, HBD 2, PSA 92.7, QED 0.57
Compound (SMILES): CCN(CC)CCOc1ccc(CC(C)(C(=O)NO)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: CEYDMEZCBBKZBI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of matrix metalloprotease-9
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 464.58, ALogP 2.7, HBA 7, HBD 2, PSA 105.17, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(Cc2ccc(OCCCN3CCN(c4cccc(Cl)c4)CC3)cc2)C(=O)NO)cc1
InChIKey: YZCLZWVHSZUTMP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of matrix metalloprotease-9
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 602.15, ALogP 4.22, HBA 8, HBD 2, PSA 108.41, QED 0.18
Compound (SMILES): CCCCCCCCS(=O)(=O)C(C)(Cc1ccc(OCCN2CCCCC2)cc1)C(=O)NO
InChIKey: XGFRXSAFARHCLC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of matrix metalloprotease-9
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 482.69, ALogP 4.13, HBA 6, HBD 2, PSA 95.94, QED 0.22
Compound (SMILES): CCCCCCCCS(=O)(=O)C(C)(Cc1ccccc1)C(=O)NO
InChIKey: UZMHOPNYRMEVNJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of matrix metalloprotease-9
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 355.5, ALogP 3.27, HBA 4, HBD 2, PSA 83.47, QED 0.36
Compound (SMILES): COc1c(O)ccc2c1ncn2-c1ccccc1
InChIKey: HGZZEXIWBHHTFK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 240.26, ALogP 2.74, HBA 4, HBD 1, PSA 47.28, QED 0.75
Compound (SMILES): COc1ccc2c(ncn2-c2ccccc2)c1O
InChIKey: BCVANXGROSBZPI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 240.26, ALogP 2.74, HBA 4, HBD 1, PSA 47.28, QED 0.75
Compound (SMILES): CC(C)N1CCC(C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: OCMSZODRCJAGHL-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transactivation potency for Retinoic acid receptor gamma
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 347.46, ALogP 4.68, HBA 2, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): C=C1C[C@H](CO[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)OC1=O
InChIKey: AYJLAUNORPKULA-NMPOJTJSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of 0.5 nM [3H]bremazocine from guinea pig brain membrane opioid receptor kappa with 100 nM DAGO and 100 nM DPDPE
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 453.54, ALogP 2.21, HBA 7, HBD 2, PSA 88.46, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2cc(C)ccc2C(=O)NO)cc1
InChIKey: KQTIZOWWQVTBNZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 426.49, ALogP 3.52, HBA 5, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): CN1c2ccc(OC(=O)Nc3ccccc3)cc2[C@]2(C)CCNC12
InChIKey: ITTCFQIHBIBVEN-NNBQYGFHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Anticholinesterase activity against plasma Butyrylcholinesterase (BChE) in humans.
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 323.4, ALogP 3.32, HBA 4, HBD 2, PSA 53.6, QED 0.89
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccccc3)CC2)cc1
InChIKey: NZSGHPOSLLMCJS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 404.49, ALogP 2.01, HBA 6, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): CC(C)n1cnc2c(Nc3ccc(F)c(Cl)c3)nc(NCCO)nc21
InChIKey: UAXQDGFGXCUETP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 3364 nM (pChEMBL 5.46999979019165)
Descriptors: MW 364.81, ALogP 3.35, HBA 7, HBD 3, PSA 87.89, QED 0.62
Compound (SMILES): C=C1C[C@@H](CO[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)OC1=O
InChIKey: AYJLAUNORPKULA-NOJKVUSZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of 0.5 nM [3H]bremazocine from guinea pig brain membrane opioid receptor kappa with 100 nM DAGO and 100 nM DPDPE
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 453.54, ALogP 2.21, HBA 7, HBD 2, PSA 88.46, QED 0.52
Compound (SMILES): O[C@H]1[C@H](O)[C@@H](O)CN2CC[C@H](O)[C@H]12
InChIKey: JDVVGAQPNNXQDW-TVNFTVLESA-N
Target: Peptide-N(4)-(N-acetyl-beta-glucosaminyl)asparagine amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IV0
Assay: Binding affinity to recombinant hexa-histidine-tagged human full-length N-GLY1 catalytic domain expressed in Escherichia coli BL21 (DE3) by thermal shift assay
Measurement: Kd = 94300 nM (pChEMBL 4.03000020980835)
Descriptors: MW 189.21, ALogP -2.48, HBA 5, HBD 4, PSA 84.16, QED 0.34
Compound (SMILES): CC(C)(C)C#C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1
InChIKey: VVKBGBCCSDVWHK-RTBURBONSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of thrombin-induced human gel-filtered platelet aggregation.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 419.57, ALogP 2.01, HBA 4, HBD 3, PSA 98.74, QED 0.55
Compound (SMILES): CC1Cc2c(ccc3c2ncn3-c2ccccc2)O1
InChIKey: BEJLKCJUYSCJOP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 250.3, ALogP 3.35, HBA 3, HBD 0, PSA 27.05, QED 0.66
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C
InChIKey: MOGBTUNESLLDQS-QRWLVFNGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at cloned human mu-opioid receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 338.45, ALogP 2.85, HBA 3, HBD 2, PSA 66.56, QED 0.9
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1COCc1ccccc1
InChIKey: ZTQQXSLWESVZAR-IGKIAQTJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at cloned human mu-opioid receptor
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 444.58, ALogP 4.05, HBA 4, HBD 2, PSA 75.79, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC=C(C)C)(CC=C(C)C)C(=O)NO)cc1
InChIKey: XGMBTNMILCXDFB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of matrix metalloprotease-9
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 381.49, ALogP 3.43, HBA 5, HBD 2, PSA 92.7, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(Cc2ccc(-c3ccccc3)cc2)C(=O)NO)cc1
InChIKey: RKPWDSLUQARCLB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of matrix metalloprotease-9
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 425.51, ALogP 3.64, HBA 5, HBD 2, PSA 92.7, QED 0.45
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2Cc1ccccc1
InChIKey: MFSFKJAYNZMHEN-QWAKEFERSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human Butyrylcholinesterase
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 351.45, ALogP 3.34, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): C=CCc1c(O)ccc2c1ncn2-c1ccccc1
InChIKey: KOUFYTJGAPCJFT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 250.3, ALogP 3.46, HBA 3, HBD 1, PSA 38.05, QED 0.72
Compound (SMILES): Oc1ccc2c(ncn2-c2ccccc2)c1O
InChIKey: SMKKNSYFQFENDV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by human fibroblast growth factor receptor 1
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 226.24, ALogP 2.44, HBA 4, HBD 2, PSA 58.28, QED 0.63
Compound (SMILES): C[C@@]12CCN(Cc3ccccc3)C1N(Cc1ccccc1)c1ccc(OC(=O)Nc3ccccc3)cc12
InChIKey: WWDUYDXEHWHZTJ-AUPVMFHISA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Anticholinesterase activity against plasma Butyrylcholinesterase (BChE) in humans.
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 489.62, ALogP 6.81, HBA 4, HBD 1, PSA 44.81, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: SBFFPOWNFONUBK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of CBD-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.65, ALogP 7.28, HBA 3, HBD 2, PSA 58.56, QED 0.23
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCNC1N2
InChIKey: JZTYZCGIRWVERO-YUZLPWPTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Anticholinesterase activity against plasma Butyrylcholinesterase (BChE) in humans.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 247.3, ALogP 1.41, HBA 4, HBD 3, PSA 62.39, QED 0.7
Compound (SMILES): c1ccc(-n2cnc3ccccc32)cc1
InChIKey: XNCMQRWVMWLODV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 194.24, ALogP 3.03, HBA 2, HBD 0, PSA 17.82, QED 0.58
Compound (SMILES): CN(C)CCCCOc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: RGNZNEYNFBAXTE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by human fibroblast growth factor receptor 1
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 309.41, ALogP 3.75, HBA 4, HBD 0, PSA 30.29, QED 0.62
Compound (SMILES): c1ccc(-n2cnc3cc(OCCCN4CCOCC4)ccc32)cc1
InChIKey: QPLWWFCARNPZGZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by human fibroblast growth factor receptor 1
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 337.42, ALogP 3.13, HBA 5, HBD 0, PSA 39.52, QED 0.65
Compound (SMILES): CCOc1ccccc1-c1ccc2c(c1)CC1CCNCCN21
InChIKey: DMEYYKSXTKAXGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 308.43, ALogP 3.48, HBA 3, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): NC(=O)C(=O)c1c2n(c3ccccc13)CCNCC2
InChIKey: XNYAYHWVLFDAMN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioligand.
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 257.29, ALogP 0.45, HBA 4, HBD 2, PSA 77.12, QED 0.61
Compound (SMILES): O=C(c1c2n(c3ccccc13)CCNCC2)C(F)(F)F
InChIKey: WXYUSAFGLSPBAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioligand.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 282.26, ALogP 2.53, HBA 3, HBD 1, PSA 34.03, QED 0.82
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C/N=C(/S)NC(C)(C)C
InChIKey: ILZHUXOVLLTBFC-REWPJTCUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at cloned human mu-opioid receptor
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 468.67, ALogP 3.51, HBA 4, HBD 4, PSA 90.95, QED 0.31
Compound (SMILES): CCCN1CCc2cc3ccccc3n2CC1
InChIKey: JYGINDGSAFNALQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioligand.
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 228.34, ALogP 2.91, HBA 2, HBD 0, PSA 8.17, QED 0.77
Compound (SMILES): N=C(NN)NO
InChIKey: MYYGWTHTRXMJJX-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine eNOS
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 90.09, ALogP -1.64, HBA 3, HBD 5, PSA 94.16, QED 0.11
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2
InChIKey: GPONHWSDHNCYFZ-PYMCNQPYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human Butyrylcholinesterase
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 261.32, ALogP 1.75, HBA 4, HBD 2, PSA 53.6, QED 0.81
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N(CCO)CCCO)nc21
InChIKey: OLWFUHBJTDCSBE-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.9, ALogP 2.99, HBA 8, HBD 3, PSA 99.33, QED 0.5
Compound (SMILES): Clc1ccc(-c2cc(C3CCN(Cc4ccccc4)CC3)[nH]n2)cc1
InChIKey: VCKOBAOVBZHUOW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human dopamine receptor D3 (hD3) receptor stably expressed in HEK293 cells.
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 351.88, ALogP 5.11, HBA 2, HBD 1, PSA 31.92, QED 0.71
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O
InChIKey: VIAKLERFFQGEMB-MYWADEGNSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity against human vasopressin V1a receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 1012.19
Compound (SMILES): NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CCCN1C(=O)[C@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N1
InChIKey: XZDZYGSNLJCRQP-YZNZALTISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity against human vasopressin V1a receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 998.16, ALogP -3.98, HBA 14, HBD 12, PSA 394.82, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)O
InChIKey: BGAPYBBQGHUQNM-YYGRSCHNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Ability to bind to human cloned B1 receptor in competition binding experiments with [3H][des-Arg10,Leu9]-Kallidin.
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 870.02, ALogP -2.72, HBA 11, HBD 9, PSA 325.28, QED 0.03
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O
InChIKey: CYOLRNSRVHAZDY-XYFYQEOVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity against human vasopressin V1a receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1054.27
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C/N=C(/S)Nc1ccccc1
InChIKey: DDDVGFDKIJEQJS-OZXSUGGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at cloned human mu-opioid receptor
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 488.66, ALogP 4.23, HBA 4, HBD 4, PSA 90.95, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NO)cc1
InChIKey: QRWJUWNAJTZLAE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 412.47, ALogP 3.21, HBA 5, HBD 2, PSA 95.94, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C)cccc2C(=O)NO)cc1
InChIKey: DLFIQQOMKGGVGI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 426.49, ALogP 3.52, HBA 5, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): CN1CCc2cc3ccccc3n2CC1
InChIKey: XDQDEBKSCSUIEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioligand.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 200.29, ALogP 2.13, HBA 2, HBD 0, PSA 8.17, QED 0.63