lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)C1(NC(=O)c2c[nH]c3ccccc23)CCCCC1
InChIKey: IGAXDMFXJYIUIV-XIFFEERXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in human IM-9 cells using [3H]SP as ligand.
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 586.74, ALogP 6.14, HBA 3, HBD 3, PSA 94.3, QED 0.19
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(N)(=O)=O)C(c2ccccc2)c2ccccc2)cn1
InChIKey: AQJGJQUGQQMMOF-LADGPHEKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition constant (Ki) against human thrombin
Measurement: Ki = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 549.66, ALogP 0.97, HBA 6, HBD 5, PSA 184.36, QED 0.19
Compound (SMILES): C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1
InChIKey: YPHMISFOHDHNIV-FSZOTQKASA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was evaluated for its inhibitory effect on human FK506 binding protein 12 by means of protease-coupled PPIase assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 281.35, ALogP 1.04, HBA 4, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CNC(CF)C2
InChIKey: SQNBJAXUYRWSKN-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Affinity for bovine Phenylethanolamine N-Methyltransferase
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 243.3, ALogP 1.07, HBA 3, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): CN(Cc1ccccc1)C(=O)CN1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
InChIKey: HMFVPOKPHBIIOI-XCZPVHLTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed hNK1 using [125I]SP.
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 564.57, ALogP 7.11, HBA 3, HBD 0, PSA 32.78, QED 0.27
Compound (SMILES): C=C(c1cc(C)cc(C)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: TWCUGUBAYOCHST-LZWOXQAQSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]kainate binding at ionotropic glutamate receptor kainate 2
Measurement: Ki = 169.3 nM (pChEMBL 6.769999980926514)
Descriptors: MW 303.36, ALogP 2.08, HBA 3, HBD 3, PSA 86.63, QED 0.78
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](NC(=O)N2CCN(c3ncccc3Cl)CC2)CC1
InChIKey: OYWBBTWPTZBRPZ-WKILWMFISA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block low pH-induced activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 378.95, ALogP 4.17, HBA 3, HBD 1, PSA 48.47, QED 0.84
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)N1CCN(c2ncccc2Cl)CC1
InChIKey: ZMABZYFTPAMERF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block low pH-induced activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 366.85, ALogP 4.24, HBA 3, HBD 1, PSA 48.47, QED 0.74
Compound (SMILES): Nc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
InChIKey: IUTPNKUONYHHJO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of dihydrofolate reductase in Candida albicans (in vitro).
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 283.36, ALogP 2.53, HBA 6, HBD 3, PSA 103.84, QED 0.62
Compound (SMILES): N#Cc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
InChIKey: NFTAQIKJNIWXLG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of dihydrofolate reductase in Candida albicans (in vitro).
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 293.36, ALogP 2.82, HBA 6, HBD 2, PSA 101.61, QED 0.75
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CC[C@H](NCCc3ccccc3)C[C@H]2Cc2ccccc2)c1
InChIKey: LRRZHSQFXGWYEI-WUFINQPMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in bovine retina using [3H]SP
Measurement: IC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 426.6, ALogP 5.35, HBA 2, HBD 1, PSA 32.34, QED 0.55
Compound (SMILES): COc1ccccc1CN[C@H]1C2CC3CCC(C2)N3[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: LJKDZSJYYRZNMT-VABNTSDVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in human IM-9 cells using [125I]Bolton-Hunter SP.
Measurement: IC50 = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 438.62, ALogP 5.61, HBA 3, HBD 1, PSA 24.5, QED 0.52
Compound (SMILES): c1ccc(CN[C@H]2C3CC4CCCC(C3)N4[C@H]2C(c2ccccc2)c2ccccc2)cc1
InChIKey: KQKNMRPRNMBGPX-HCPABCRVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in human IM-9 cells using [125I]Bolton-Hunter SP.
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 422.62, ALogP 5.99, HBA 2, HBD 1, PSA 15.27, QED 0.52
Compound (SMILES): c1ccc(CN[C@H]2C3CC4CCC(C3)N4[C@H]2C(c2ccccc2)c2ccccc2)cc1
InChIKey: AIGRKPPMDORFBF-IRYDGCRRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in human IM-9 cells using [125I]Bolton-Hunter SP.
Measurement: IC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 408.59, ALogP 5.6, HBA 2, HBD 1, PSA 15.27, QED 0.57
Compound (SMILES): O=C1N[C@H](Cc2ccccc2)[C@@H](O)[C@H](O)[C@]23CC[C@H](CC2)N13
InChIKey: ADLGOPUKTLNJAY-NPCUJANDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for the inhibition of HIV-1 protease by assaying the cleavage of a fluorescent peptide using HPLC
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 302.37, ALogP 1.04, HBA 3, HBD 3, PSA 72.8, QED 0.76
Compound (SMILES): CCCCCc1noc(C2CN(CC)CC=C2c2ccccc2)n1.O=C(O)C(=O)O
InChIKey: OCCJPNPQQHMSPY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 888.6 nM (pChEMBL 6.050000190734863)
Descriptors: MW 325.46, ALogP 4.31, HBA 4, HBD 0, PSA 42.16, QED 0.71
Compound (SMILES): COc1ccccc1CN1CN2CCC[C@H]1[C@@H]2c1ccccc1
InChIKey: FIBILZWMDFTWPK-ICSRJNTNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in human IM-9 cells using [125I]Bolton-Hunter SP.
Measurement: IC50 = 0.6166 nM (pChEMBL 9.210000038146973)
Descriptors: MW 308.42, ALogP 3.67, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): CCCCc1ccc(NC(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: GNOVHIQQWMFXBG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block low pH-induced activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 5181 nM (pChEMBL 5.289999961853027)
Descriptors: MW 406.45, ALogP 4.8, HBA 3, HBD 1, PSA 48.47, QED 0.78
Compound (SMILES): CCN1CC[C@@H](c2ccccc2)[C@@H](C(=O)OC2CCCCC2)C1
InChIKey: WCEJBLSHLNKAQO-OALUTQOASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 1141.1 nM (pChEMBL 5.940000057220459)
Descriptors: MW 315.46, ALogP 3.99, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CN(C)C(=S)SSC(=S)N(C)C
InChIKey: KUAZQDVKQLNFPE-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 240.44, ALogP 2.06, HBA 4, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): C=C(C)c1ccc(C(=C)[C@H]2CN[C@H](C(=O)O)[C@H]2CC(=O)O)cc1
InChIKey: ZMTFGJYYASDXLJ-UXLLHSPISA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]kainate binding at ionotropic glutamate receptor kainate 2
Measurement: Ki = 131.5 nM (pChEMBL 6.880000114440918)
Descriptors: MW 315.37, ALogP 2.5, HBA 3, HBD 3, PSA 86.63, QED 0.75
Compound (SMILES): NC(CC(O)c1cccc(O)c1)C(=O)O
InChIKey: APPLEPDDBNLZPX-UHFFFAOYSA-N
Target: Kynureninase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16719
Assay: Tested for binding affinity against kynureninase enzyme from human
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 211.22, ALogP 0.23, HBA 4, HBD 4, PSA 103.78, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1cccc2ccccc12
InChIKey: KDPIRBHXWSSOCR-FKAPRUDGSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Binding affinity against Murine caspase-1 (mCsp-1)
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 556.62, ALogP 4.12, HBA 6, HBD 3, PSA 131.03, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccc2ccccc2c1
InChIKey: QNQLJFFFWWJGOD-HVNZXBJASA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Binding affinity against Murine caspase-1 (mCsp-1)
Measurement: Ki = 3170 nM (pChEMBL 5.5)
Descriptors: MW 556.62, ALogP 4.12, HBA 6, HBD 3, PSA 131.03, QED 0.23
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(c2ncccc2Cl)CC1
InChIKey: HIPZFNDGJRAQJM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block low pH-induced activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 361.79, ALogP 3, HBA 5, HBD 1, PSA 91.61, QED 0.67
Compound (SMILES): O=C(O)c1ccccc1SSc1ccccc1C(=O)O
InChIKey: LBEMXJWGHIEXRA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.36, ALogP 3.88, HBA 4, HBD 2, PSA 74.6, QED 0.82
Compound (SMILES): N[C@@]1(C(=O)O)CC(=O)[C@@H]2[C@H]1[C@@]2(F)C(=O)O
InChIKey: KFAGJPNFERWZJA-JKBXLQNXSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist activity at mGLUR3 expressed in CHO cells
Measurement: EC50 = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 217.15, ALogP -1.22, HBA 4, HBD 3, PSA 117.69, QED 0.53
Compound (SMILES): CCCC[P+](CCCC)(CCCC)Cc1ccc(-c2ccc(C[P+](CCCC)(CCCC)CCCC)cc2)cc1.[Cl-].[Cl-]
InChIKey: PKVJYDNKCGVPLJ-UHFFFAOYSA-L
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human IMR 90 fetal lung fibroblast bradykinin receptor B2
Measurement: Ki = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 584.89, ALogP 13.19, HBA 0, HBD 0, PSA 0, QED 0.11
Compound (SMILES): O=C1N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@@H](O)[C@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1
InChIKey: HZUCRWWOEVMAPC-SEVDZJIVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for the inhibition of HIV-1 protease by assaying the cleavage of a fluorescent peptide using HPLC
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 506.65, ALogP 5.07, HBA 3, HBD 2, PSA 64.01, QED 0.35
Compound (SMILES): C=C(c1ccc(CC)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: NXZCKHMNOVMDOV-LZWOXQAQSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]kainate binding at ionotropic glutamate receptor kainate 2
Measurement: Ki = 82.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 303.36, ALogP 2.03, HBA 3, HBD 3, PSA 86.63, QED 0.75
Compound (SMILES): C=C(c1ccc(F)c(C)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: RULXFCVPTISJKD-ZOWXZIJZSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]kainate binding at ionotropic glutamate receptor kainate 2
Measurement: Ki = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 307.32, ALogP 1.91, HBA 3, HBD 3, PSA 86.63, QED 0.77
Compound (SMILES): CN(C)CCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZJEJBRMLBWRVFN-DEOSSOPVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in CHO cells was measured by its ability to displace [125I]- Tyr-8 substance P.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 555.56, ALogP 6.17, HBA 3, HBD 2, PSA 65.2, QED 0.21
Compound (SMILES): CCN1CC[C@@H](c2ccccc2)[C@H](C(=O)OC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: ZCJMFORCHMCSBO-GRTNUQQKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 913.1 nM (pChEMBL 6.039999961853027)
Descriptors: MW 315.46, ALogP 3.99, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OC2CCCCC2)C1.O=C(O)C(=O)O
InChIKey: SKQHCGXQTHBODB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 313.44, ALogP 4.04, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(=O)O
InChIKey: HYJQXLXNXHBMIO-OFEGBEERSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 4.07 nM (pChEMBL 8.390000343322754)
Descriptors: MW 807.9, ALogP 1.75, HBA 9, HBD 8, PSA 279.42, QED 0.08
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
InChIKey: XTVSXYHVHUKZLP-YSLHKSLUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 7.31 nM (pChEMBL 8.140000343322754)
Descriptors: MW 807.9, ALogP 1.75, HBA 9, HBD 8, PSA 279.42, QED 0.08
Compound (SMILES): O=C(Nc1ccc(C2CCCCC2)cc1)N1CCN(c2ncccc2Cl)CC1
InChIKey: ONOUWLLRHWAQPM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block low pH-induced activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 91.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 398.94, ALogP 5.14, HBA 3, HBD 1, PSA 48.47, QED 0.78
Compound (SMILES): Cc1cc(C)cc(COC[C@@H](N)Cc2c[nH]c3ccccc23)c1
InChIKey: LSAWEFOQDMPCLG-SFHVURJKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed hNK1 using [125I]SP.
Measurement: IC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 308.43, ALogP 3.87, HBA 2, HBD 2, PSA 51.04, QED 0.73
Compound (SMILES): Clc1cccc(Nc2[nH]nc3ncnc(NCc4ccccc4)c23)c1
InChIKey: LRHDXMDHHMEKIP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor tyrosine kinase.
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 350.81, ALogP 4.36, HBA 5, HBD 3, PSA 78.52, QED 0.5
Compound (SMILES): O=c1[nH]c(=S)n(C2C[C@@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O2)cc1F
InChIKey: SZYXANXNBGQKHE-CQMSUOBXSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Apparent Ki value was measured by competitive inhibition of Thymidylate Synthase from Ehrlich Carcinoma cells of mouse
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 422.22, ALogP -0.08, HBA 8, HBD 5, PSA 180.54, QED 0.31
Compound (SMILES): CCCCc1nn(-c2ccccn2)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CFZVQPUWHWRYCB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 479.54, ALogP 4.75, HBA 7, HBD 2, PSA 122.47, QED 0.31
Compound (SMILES): COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1csc(C(=N)N)c1)C(c1ccccc1)c1ccccc1
InChIKey: JIOYYUTWFZPXGR-XUZZJYLKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition constant (Ki) against human thrombin
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 533.65, ALogP 3.2, HBA 6, HBD 4, PSA 137.61, QED 0.25
Compound (SMILES): CC(C)CNc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: QWOYYZOKPPWCNN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 650.8, ALogP 7.91, HBA 7, HBD 1, PSA 59.27, QED 0.15
Compound (SMILES): C=C(c1cccc(-c2ccccc2)c1)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: IMXVNEJUSJQSBB-BJLQDIEVSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]kainate binding at ionotropic glutamate receptor kainate 2
Measurement: Ki = 3109.2 nM (pChEMBL 5.510000228881836)
Descriptors: MW 351.4, ALogP 3.13, HBA 3, HBD 3, PSA 86.63, QED 0.74
Compound (SMILES): N[C@H](COCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: QIPWNEBFOZSRLS-OAQYLSRUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed hNK1 using [125I]SP.
Measurement: IC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 317.43, ALogP 4.36, HBA 2, HBD 1, PSA 35.25, QED 0.7
Compound (SMILES): C=C(C)c1ccc(C(=C)[C@@H]2CN[C@H](C(=O)O)[C@H]2CC(=O)O)cc1
InChIKey: ZMTFGJYYASDXLJ-ZOBUZTSGSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]kainate binding at ionotropic glutamate receptor kainate 2
Measurement: Ki = 2303.3 nM (pChEMBL 5.639999866485596)
Descriptors: MW 315.37, ALogP 2.5, HBA 3, HBD 3, PSA 86.63, QED 0.75
Compound (SMILES): CCCCCCCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1
InChIKey: RNRYJWQFMOEPCM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 484.2 nM (pChEMBL 6.320000171661377)
Descriptors: MW 371.57, ALogP 5.71, HBA 3, HBD 0, PSA 29.54, QED 0.35
Compound (SMILES): S=C(SSC(=S)N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIKey: WITDFSFZHZYQHB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 544.84, ALogP 8.34, HBA 4, HBD 0, PSA 6.48, QED 0.16
Compound (SMILES): CCCCCCOC(=O)[C@H]1CN(CC)CC[C@H]1c1ccccc1.O=C(O)C(=O)O
InChIKey: SIBJNEXHOAROOS-HLRBRJAUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 61.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 317.47, ALogP 4.24, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): C=C(c1ccc(OCCc2ccccc2)c(C)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: MLEJBRLVIARWIU-MZKRTTBSSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]kainate binding at ionotropic glutamate receptor kainate 2
Measurement: Ki = 129.3 nM (pChEMBL 6.889999866485596)
Descriptors: MW 409.48, ALogP 3.39, HBA 4, HBD 3, PSA 95.86, QED 0.59
Compound (SMILES): CC(=O)N1N=C(c2ccccc2O)CC1c1cccc(C)c1
InChIKey: WNFAZZZMOIMFAE-UHFFFAOYSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Homo sapiens
UniProt: P19801
Assay: Inhibitory activity against Swine kidney diamine oxidase (SKDAO)
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 294.35, ALogP 3.4, HBA 3, HBD 1, PSA 52.9, QED 0.92
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)NCc2ccccc2)cc1
InChIKey: VECYTROZXMZSFL-LJAQVGFWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease was determined
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 579.76, ALogP 4.69, HBA 5, HBD 2, PSA 99.18, QED 0.29
Compound (SMILES): CC(C)C[C@@H]1CN[C@@H](CCCCN)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N1
InChIKey: CNHFUCVVNJHVGI-XRSWUUPYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Tested for antagonist activity at NK-2 tachykinin receptors in hamster trachea
Measurement: Kd = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 759.95, ALogP 0.81, HBA 8, HBD 9, PSA 242.43, QED 0.11
Compound (SMILES): CC(C)C[C@@H]1CN[C@@H](CC(=O)O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N1
InChIKey: HWXOTFKHHKEHFJ-GQZMCTKHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Antagonist activity at NK-2 tachykinin receptors in rabbit pulmonary artery
Measurement: Kd = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 746.87, ALogP 0.16, HBA 8, HBD 9, PSA 253.71, QED 0.13
Compound (SMILES): CC(C)C[C@H]1NC(=O)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC2CCCCC2)NC1=O
InChIKey: MUGHMUFLVVEVAI-HPAHLMDFSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Antagonist activity at NK-2 tachykinin receptors in rabbit pulmonary artery
Measurement: Kd = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 798.99, ALogP 2.18, HBA 7, HBD 8, PSA 233.48, QED 0.14
Compound (SMILES): Cc1cc(NCc2cccc(CNC(=O)c3ccc(Cc4cc5c(cc4C)C(C)(C)CCC5(C)C)o3)c2)nc(N)n1
InChIKey: LDBQTNQSCCQVQN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 551.74, ALogP 6.75, HBA 6, HBD 3, PSA 106.07, QED 0.22
Compound (SMILES): COC(=O)c1cc(C)nc(NCc2cccc(CNC(=O)c3ccc(Cc4cc5c(cc4C)C(C)(C)CCC5(C)C)o3)c2)n1
InChIKey: VRLZQDJSICJBGK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 594.76, ALogP 6.95, HBA 7, HBD 2, PSA 106.35, QED 0.2
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCc3cccc(CNc4ncc(F)c(N)n4)c3)o1)C(C)(C)CCC2(C)C
InChIKey: OSXXVJZENJHFIS-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 555.7, ALogP 6.58, HBA 6, HBD 3, PSA 106.07, QED 0.23
Compound (SMILES): CC(C)CC(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: WUXRERCPLYVVGX-LOACHALJSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate.
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 486.54, ALogP 1.36, HBA 7, HBD 5, PSA 187.17, QED 0.18
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1ccc(Cl)cc1
InChIKey: JUYQSSPUXQWNFW-UHFFFAOYSA-N
Target: Cathepsin H (SINGLE PROTEIN), Capra hircus
UniProt: A0A060INS8
Assay: Inhibition of goat liver cathepsin H using Leu-betaNA substrate pre-incubated 30 mins before substrate addition by colorimetry
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 298.77, ALogP 4.04, HBA 2, HBD 0, PSA 32.67, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)COC[C@@H]2Cc2ccccc2)cc1
InChIKey: IOCNYGPHBFUDJN-BJKOFHAPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was assayed for inhibition against HIV protease activity
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 516.66, ALogP 2.71, HBA 6, HBD 1, PSA 96.38, QED 0.49
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3ncccc3C=O)CC2)cc1
InChIKey: CKWHUFUGNFXYFW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block low pH-induced activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 352.44, ALogP 3.37, HBA 4, HBD 1, PSA 65.54, QED 0.86
Compound (SMILES): Cc1cccnc1N1CCN(C(=O)Nc2ccc(C(C)C)cc2)CC1
InChIKey: KXHHXRYTTZZJKH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block low pH-induced activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 338.46, ALogP 3.87, HBA 3, HBD 1, PSA 48.47, QED 0.92
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3ncccc3I)CC2)cc1
InChIKey: MNBBBZGMEAXPKC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block low pH-induced activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 77.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 450.32, ALogP 4.16, HBA 3, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3ncccc3Br)CC2)cc1
InChIKey: FNALNVCQQLOHRQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block low pH-induced activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 403.32, ALogP 4.32, HBA 3, HBD 1, PSA 48.47, QED 0.83
Compound (SMILES): N[C@H](COCc1cccc(Cl)c1)C(c1ccccc1)c1ccccc1
InChIKey: UJJFHEWMBRIBGS-OAQYLSRUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed hNK1 using [125I]SP.
Measurement: IC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 351.88, ALogP 5.02, HBA 2, HBD 1, PSA 35.25, QED 0.65
Compound (SMILES): COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1)C(c1ccccc1)c1ccccc1
InChIKey: MNSLHONIQQUMSX-AZGAKELHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition constant (Ki) against human thrombin
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 527.63, ALogP 3.13, HBA 5, HBD 4, PSA 137.61, QED 0.25
Compound (SMILES): CCCCCCCCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1
InChIKey: FNNCHHONWUGPND-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 357.54, ALogP 5.46, HBA 3, HBD 0, PSA 29.54, QED 0.39
Compound (SMILES): C=C(c1ccccc1)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: RXXFWIJAVLCIFQ-OBJOEFQTSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]kainate binding at ionotropic glutamate receptor kainate 2
Measurement: Ki = 6969 nM (pChEMBL 5.159999847412109)
Descriptors: MW 275.3, ALogP 1.46, HBA 3, HBD 3, PSA 86.63, QED 0.76
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)CCCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1
InChIKey: PLGQJIHCXVKCOL-NSHDSACASA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate.
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 430.44, ALogP 0.09, HBA 7, HBD 5, PSA 187.17, QED 0.21
Compound (SMILES): CCCC(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: JKGLLROZZOXBOO-KZUDCZAMSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate.
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 472.52, ALogP 1.11, HBA 7, HBD 5, PSA 187.17, QED 0.18
Compound (SMILES): CCc1cccnc1N1CCN(C(=O)Nc2ccc(C(C)C)cc2)CC1
InChIKey: SVPOUDMQXLHKRC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block low pH-induced activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 352.48, ALogP 4.12, HBA 3, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1cccc(C(=O)O)c1)c1ccccc1
InChIKey: MRQYYMNQYZJKNI-LROBGIAVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate.
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 490.53, ALogP 1.78, HBA 6, HBD 4, PSA 166.94, QED 0.23
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)cc1)c1ccccc1
InChIKey: IQJIKHFJPIUTJF-DIMJTDRSSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 462.52, ALogP 1.78, HBA 6, HBD 4, PSA 149.87, QED 0.26
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: KDOPAFPGHQRJGA-LROBGIAVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate.
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 446.53, ALogP 2.08, HBA 5, HBD 3, PSA 129.64, QED 0.32
Compound (SMILES): CCCC[P+](CCCC)(CCCC)CCCCCCCCCC[P+](CCCC)(CCCC)CCCC.[Cl-].[Cl-]
InChIKey: RCUGZWSXACNXNI-UHFFFAOYSA-L
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Compound was evaluated for competitive [3H]bradykinin binding to guinea pig ileum homogenates
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 544.91, ALogP 12.94, HBA 0, HBD 0, PSA 0, QED 0.06
Compound (SMILES): CCCN(c1ccnn1-c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: ICXQTQDYWSHSOZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibitory effect on human recombinant liver Cytochrome P450 2C8 expressed in yeast strain
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.45, ALogP 3.06, HBA 5, HBD 1, PSA 81.22, QED 0.69
Compound (SMILES): CCCCN(c1ccnn1-c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: CLXCAWNZTWUVTF-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibitory effect on human recombinant liver Cytochrome P450 2C8 expressed in yeast strain
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 370.48, ALogP 3.45, HBA 5, HBD 1, PSA 81.22, QED 0.65
Compound (SMILES): Nc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccnn2-c2ccccc2)cc1
InChIKey: RZNOSQYKLNIZOW-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibitory effect on human recombinant liver Cytochrome P450 2C8 expressed in yeast strain
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 404.5, ALogP 3.85, HBA 5, HBD 1, PSA 81.22, QED 0.5
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)CO
InChIKey: SQKRUBZPTNJQEM-FQPARAGTSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of human TASK1 expressed in African green monkey COS cells by whole cell patch clamp assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 361.57, ALogP 5.63, HBA 2, HBD 2, PSA 49.33, QED 0.28
Compound (SMILES): Nc1sc2c(c1C(=O)c1cccc(Cl)c1)CCCC2
InChIKey: ZDKCOMYYIRYSIN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Enhanced 0.5 nM [3H]CCPA dissociation from adenosine A1 receptor of rat brain cortex membranes compared to 100 uM CPA
Measurement: EC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 291.8, ALogP 4.09, HBA 3, HBD 1, PSA 43.09, QED 0.85
Compound (SMILES): C=C(c1ccc(OCCCCC)c(C)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: HZWJRQHKZPBREB-QKLQHJQFSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]kainate binding at ionotropic glutamate receptor kainate 2
Measurement: Ki = 663.3 nM (pChEMBL 6.179999828338623)
Descriptors: MW 375.47, ALogP 3.34, HBA 4, HBD 3, PSA 95.86, QED 0.54
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCN
InChIKey: RWQOGEKAEWOOPX-LJWNLINESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 663.78, ALogP 0.73, HBA 7, HBD 7, PSA 229.81, QED 0.1
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIKey: NNJYOGTUYISPBK-GKXKVECMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity against cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 592.7, ALogP 1.23, HBA 6, HBD 6, PSA 200.71, QED 0.14
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCc3cccc(CNc4ncccn4)c3)o1)C(C)(C)CCC2(C)C
InChIKey: RAUMPPPTRGFPQP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 522.69, ALogP 6.86, HBA 5, HBD 2, PSA 80.05, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)CNC[C@@H]2Cc2ccccc2)cc1
InChIKey: GTZGCSDWLASXIF-BJKOFHAPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was assayed for inhibition against HIV protease activity
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 515.68, ALogP 2.28, HBA 6, HBD 2, PSA 99.18, QED 0.48
Compound (SMILES): C[C@H]1[C@H](C(=O)O)[C@H]1[C@H](N)C(=O)O
InChIKey: ZLKKUEAUAXFRAV-STGXQOJASA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Metabotropic glutamate receptor 1 agonist activity as basal [3H]- IP formation in rat
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 173.17, ALogP -0.63, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): CCCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(=O)O
InChIKey: GEYMYSIKLOWDOD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 291.2 nM (pChEMBL 6.539999961853027)
Descriptors: MW 273.38, ALogP 2.97, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCCCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(=O)O
InChIKey: YDWKEYWSUIOOSA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 76.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 287.4, ALogP 3.37, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCCCCc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: FTKPFUBMQMNNCK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 743.1 nM (pChEMBL 6.130000114440918)
Descriptors: MW 363.5, ALogP 4.59, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCCc2ccc(OC)cc2)C1.O=C(O)C(=O)O
InChIKey: JAGXFYHNAMPDLO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 365.47, ALogP 3.82, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)c1ccccc1
InChIKey: FDCHPHSQGBKTRB-ATNAJCNCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 506.53, ALogP 1.48, HBA 7, HBD 5, PSA 187.17, QED 0.19
Compound (SMILES): CN(c1ccnn1-c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: SVRQHLJTMFHCPE-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibitory effect on human recombinant liver Cytochrome P450 2C8 expressed in yeast strain
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 328.4, ALogP 2.28, HBA 5, HBD 1, PSA 81.22, QED 0.75
Compound (SMILES): Nc1nc(N)c2c(Sc3ccc([N+](=O)[O-])cc3)cccc2n1
InChIKey: NEWZPONDNWYDGT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of dihydrofolate reductase in Candida albicans (in vitro).
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 313.34, ALogP 2.85, HBA 7, HBD 2, PSA 120.96, QED 0.56
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC[C@H](C)O
InChIKey: HTNMZCWZEMNFCR-AQNSPSBUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the presence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 361.57, ALogP 5.63, HBA 2, HBD 2, PSA 49.33, QED 0.28
Compound (SMILES): Nc1nc(N)c2c(Sc3ccc(F)cc3)cccc2n1
InChIKey: DSDJGZZQAUENDD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of dihydrofolate reductase in Candida albicans (in vitro).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 286.33, ALogP 3.08, HBA 5, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): Nc1sc2c(c1C(=O)c1ccc(C(F)(F)F)cc1)CCCC2
InChIKey: JGDDWFWZGXUEBT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Enhanced 0.5 nM [3H]CCPA dissociation from adenosine A1 receptor of rat brain cortex membranes compared to 100 uM CPA
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 325.36, ALogP 4.46, HBA 3, HBD 1, PSA 43.09, QED 0.83
Compound (SMILES): Nc1sc2c(c1C(=O)c1cccc(C(F)(F)F)c1)CCCC2
InChIKey: CBUWQRLCBJTRCE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Enhanced 0.5 nM [3H]CCPA dissociation from adenosine A1 receptor of rat brain cortex membranes compared to 100 uM CPA
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 325.36, ALogP 4.46, HBA 3, HBD 1, PSA 43.09, QED 0.83
Compound (SMILES): CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NC(=O)[C@H](Cc3cn(S(=O)(=O)c4ccc(C)cc4)cn3)NC(=O)OC(C)(C)C)c2)C2CC2)c(=O)o1
InChIKey: PFVKUKWMVXMJNL-AVNRGTKPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit HIV protease purified and refolded from Escherichia coli inclusion bodies
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 780.94, ALogP 7.44, HBA 10, HBD 3, PSA 169.83, QED 0.1
Compound (SMILES): CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NC(=O)CCNC(=O)OC(C)(C)C)c2)C2CC2)c(=O)o1
InChIKey: KDBAWDLTLXRONJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit HIV protease purified and refolded from Escherichia coli inclusion bodies
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 560.69, ALogP 6.48, HBA 6, HBD 3, PSA 117.87, QED 0.25
Compound (SMILES): CCC(c1cccc(C(=O)N[C@H](C(=O)NCc2ccccn2)C(C)CC)c1)c1c(O)oc2ccccc2c1=O
InChIKey: KHHVNVWDPJKWLP-VUDGLICPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit HIV protease purified and refolded from Escherichia coli inclusion bodies
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 527.62, ALogP 4.9, HBA 6, HBD 3, PSA 121.53, QED 0.27
Compound (SMILES): CCC(c1cccc(C(=O)NCc2nc3ccccc3[nH]2)c1)c1c(O)oc2ccccc2c1=O
InChIKey: NWHRJTJLEVCKHR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit HIV protease purified and refolded from Escherichia coli inclusion bodies
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 453.5, ALogP 4.85, HBA 5, HBD 3, PSA 108.22, QED 0.34
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCCC(CNc4ncccn4)C3)o1)C(C)(C)CCC2(C)C
InChIKey: UNFRYQPKQNCOTR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 528.74, ALogP 6.97, HBA 5, HBD 2, PSA 80.05, QED 0.33
Compound (SMILES): N[C@@H](Cn1cc(Cl)c(=O)[nH]c1=O)C(=O)O
InChIKey: HEHLSRRDKJVHOM-BYPYZUCNSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR1 expressed in Sf9 cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 233.61, ALogP -1.4, HBA 5, HBD 3, PSA 118.18, QED 0.59
Compound (SMILES): Clc1cccc([C@H]2[C@@H](NCc3ccccc3Cl)C3CCN2CC3)c1
InChIKey: UIAXBDBJUGFIIR-PMACEKPBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory concentration for displacement of [3H]-Substance P (SP) in human IM-9 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 361.32, ALogP 4.92, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): Nc1nc(N)c2c(Sc3ccc(C(F)(F)F)cc3)cccc2n1
InChIKey: LILLTLNILPONLP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of dihydrofolate reductase in Candida albicans (in vitro).
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 336.34, ALogP 3.96, HBA 5, HBD 2, PSA 77.82, QED 0.74
Compound (SMILES): Nc1nc(N)c2c(Sc3ccc(Br)cc3)cccc2n1
InChIKey: VDGOQYRSERCBNW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of dihydrofolate reductase in Candida albicans (in vitro).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 347.24, ALogP 3.71, HBA 5, HBD 2, PSA 77.82, QED 0.74
Compound (SMILES): C=CCc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1
InChIKey: OQWUYPYMWAOOOX-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibitory effect on human recombinant liver Cytochrome P450 2C8 expressed in yeast strain
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.42, ALogP 3.4, HBA 4, HBD 1, PSA 63.99, QED 0.7
Compound (SMILES): N[C@@H](Cn1cc(Br)c(=O)[nH]c1=O)C(=O)O
InChIKey: AEKIJKSVXKWGRJ-BYPYZUCNSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Agonist activity at cyclothiazide-desensitized rat recombinant flop iGluR1 expressed in Xenopus laevis oocytes by two electrode voltage-clamp electrophysiology method
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 278.06, ALogP -1.29, HBA 5, HBD 3, PSA 118.18, QED 0.64
Compound (SMILES): COc1ccc(CN[C@H]2C3CCN(CC3)[C@H]2c2cccc(Cl)c2)c(OC)c1
InChIKey: QECBUZHWFDACDA-VXKWHMMOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory concentration for displacement of [3H]-Substance P (SP) in human IM-9 cells
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 386.92, ALogP 4.28, HBA 4, HBD 1, PSA 33.73, QED 0.8
Compound (SMILES): O=C1N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@@H](O)[C@H](O)[C@]23CC[C@H](CC2)N13
InChIKey: HZRLIXRIKBJBFN-HGUQERDASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for the inhibition of HIV-1 protease by assaying the cleavage of a fluorescent peptide using HPLC
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 392.5, ALogP 2.95, HBA 3, HBD 2, PSA 64.01, QED 0.84
Compound (SMILES): C=C(c1cccc(C)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: YGEYNMLGLMZMLV-GUTXKFCHSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Inhibition of [3H]kainate binding at ionotropic glutamate receptor kainate 2
Measurement: Ki = 122.5 nM (pChEMBL 6.909999847412109)
Descriptors: MW 289.33, ALogP 1.77, HBA 3, HBD 3, PSA 86.63, QED 0.77