lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4cccnc4)cc23)CC1
InChIKey: GWZCTNJFVWRKTG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine (0.5 nM) from rat 5-hydroxytryptamine 2C receptor expressed in SR-3T3 cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 483.59, ALogP 5.04, HBA 4, HBD 1, PSA 53.4, QED 0.42
Compound (SMILES): Cn1cnc2c1c(=O)[nH]c(=O)n2C
InChIKey: YAPQBXQYLJRXSA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 180.17, ALogP -1.04, HBA 5, HBD 1, PSA 72.68, QED 0.56
Compound (SMILES): CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: IISBACLAFKSPIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT6 radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: Ki = 2516 nM (pChEMBL 5.599999904632568)
Descriptors: MW 228.29, ALogP 3.42, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4c[nH]nn4)cc23)CC1
InChIKey: TZCZMKAONNBNIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine (0.5 nM) from rat 5-hydroxytryptamine 2C receptor expressed in SR-3T3 cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 473.56, ALogP 3.76, HBA 5, HBD 2, PSA 82.08, QED 0.45
Compound (SMILES): COc1ccc(C2(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc1OC
InChIKey: IPQSEKMUUNQIQD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonistic activity against histamine H1 receptor
Measurement: IC50 = 6.48 nM (pChEMBL 8.1899995803833)
Descriptors: MW 764.9, ALogP 7.04, HBA 10, HBD 0, PSA 104.59, QED 0.11
Compound (SMILES): Nc1c(/N=N/c2ccc(-c3ccc(/N=N/c4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12.[Na+].[Na+]
InChIKey: IQFVPQOLBLOTPF-HKXUKFGYSA-L
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Inhibition of Beta-galactosidase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 652.71, ALogP 8.15, HBA 10, HBD 4, PSA 210.22, QED 0.07
Compound (SMILES): CC[C@@](C)(CO)CNC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: MLGNCAXDEPBXNR-YIFZBPKDSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 7 receptor
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 367.49, ALogP 2.56, HBA 3, HBD 3, PSA 68.36, QED 0.76
Compound (SMILES): Cc1ccc2c(S)cc(-c3ccccc3)nc2n1
InChIKey: VXQCNUDURSVDNV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Ability to displace the specific binding of [3H](R)-PIA to adenosine A3 receptor from rat testis membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 252.34, ALogP 3.89, HBA 3, HBD 1, PSA 25.78, QED 0.66
Compound (SMILES): Cc1ccc2c(O)cc(-c3ccccc3)nc2n1
InChIKey: USYVLFNTOOQIMZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Ability to displace the specific binding of [3H](R)-PIA to adenosine A3 receptor from rat testis membranes
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 236.27, ALogP 3.31, HBA 3, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): Cc1ccc2c(NN)cc(-c3ccccc3)nc2n1
InChIKey: CWTSAOIACWWXPW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Ability to displace the specific binding of [3H](R)-PIA to adenosine A3 receptor from rat testis membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 250.31, ALogP 2.89, HBA 4, HBD 2, PSA 63.83, QED 0.54
Compound (SMILES): CCCCCCCCNC1CC(C)C(O)C(O)C1O
InChIKey: LKPDQDJZDVIQEG-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibitory activity against beta-galactosidase in bovine liver
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 273.42, ALogP 1.43, HBA 4, HBD 4, PSA 72.72, QED 0.5
Compound (SMILES): Cc1cn(S(=O)(=O)c2ccc(N)cc2)c2ccccc12
InChIKey: ZNRJXSHXWJKTGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at 5HT6 receptor
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 286.36, ALogP 2.77, HBA 4, HBD 1, PSA 65.09, QED 0.74
Compound (SMILES): C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O
InChIKey: WKRLQDKEXYKHJB-HFTRVMKXSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 268.36, ALogP 3.74, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1CCN(C)C
InChIKey: DHMRDBMKJIHQOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Binding affinity against 5-hydroxytryptamine 1F receptor in CHO cells using [3H]5-HT radioligand
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 260.34, ALogP 2.45, HBA 3, HBD 1, PSA 45.33, QED 0.84
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCc1ccccc1
InChIKey: ZQHYKVKNPWDQSL-XGRCMKMKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in Sprague-Dawley rat brain membranes by liquid scintillation counter method
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 321.46, ALogP 4.16, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): Cn1c(=O)ccc2c(O)cc(-c3ccccc3)nc21
InChIKey: NDIGDUKGZPJYJH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Ability to displace the specific binding of [3H](R)-PIA to adenosine A3 receptor from rat testis membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 252.27, ALogP 2.31, HBA 4, HBD 1, PSA 55.12, QED 0.72
Compound (SMILES): Cc1ccc2c(NC3CCCCC3)cc(-c3ccccc3)nc2n1
InChIKey: NCXRGWNKMATFFY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 317.44, ALogP 5.35, HBA 3, HBD 1, PSA 37.81, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: XUMJJSAQQCTKAO-SRYIDKSASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Inhibition of [125I]glucagon binding towards Glucagon receptor
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 924.11, ALogP 4.17, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): CC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: HQOYMPPRYNULSG-FZCBKRAZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 2.17 nM (pChEMBL 8.65999984741211)
Descriptors: MW 717.83, ALogP 2.37, HBA 6, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): C#Cc1ccc(C2CN3CCCC3c3ccccc32)cc1
InChIKey: YPFCCQUUZJDQAM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to DAT (unknown origin)
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 273.38, ALogP 3.95, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O
InChIKey: OUJTZYPIHDYQMC-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.43, ALogP 3.52, HBA 5, HBD 1, PSA 81.54, QED 0.68
Compound (SMILES): O=C(CCCN1CCN(CCC2CCc3ccccc3C2=O)CC1)c1ccc(F)cc1
InChIKey: WGYPNYKGDVKOAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 422.54, ALogP 4.24, HBA 4, HBD 0, PSA 40.62, QED 0.6
Compound (SMILES): CCCc1cc(Oc2ccc(Cl)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: BSYLKYWBLKSLBJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transactivation of human peroxisome proliferator activated receptor gamma measured in PPAR-GAL4 chimeric COS-1 cells
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 512.03, ALogP 6.96, HBA 6, HBD 1, PSA 73.86, QED 0.28
Compound (SMILES): CCCc1cc(Oc2ccc(OC)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: BYFIJPNXLIWWPM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transactivation of human peroxisome proliferator activated receptor gamma measured in PPAR-GAL4 chimeric COS-1 cells
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 507.61, ALogP 6.31, HBA 7, HBD 1, PSA 83.09, QED 0.29
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)CC(=O)NO)cc1
InChIKey: DQDPBMDGDOPPLK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 312.35, ALogP 0.21, HBA 5, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): O=C1NCc2c(-c3ccc(F)cc3F)cc(C3CCNCC3)cc2N1c1c(Cl)cccc1Cl
InChIKey: NEQVXWUMTYNMHH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Janus kinase 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.37, ALogP 6.77, HBA 2, HBD 2, PSA 44.37, QED 0.43
Compound (SMILES): CCCc1cc(Oc2ccc(C(C)C)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: WHRFBVLXQHYSAS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transactivation of human peroxisome proliferator activated receptor gamma measured in PPAR-GAL4 chimeric COS-1 cells
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 519.66, ALogP 7.43, HBA 6, HBD 1, PSA 73.86, QED 0.25
Compound (SMILES): CCCc1cc(Oc2ccc(O)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: UMCOHKMLPVPQBF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transactivation of human peroxisome proliferator activated receptor gamma measured in PPAR-GAL4 chimeric COS-1 cells
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 493.58, ALogP 6.01, HBA 7, HBD 2, PSA 94.09, QED 0.32
Compound (SMILES): CCCc1cc(Oc2ccc(F)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: BEESZPXMMFEPAP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transactivation of human peroxisome proliferator activated receptor gamma measured in PPAR-GAL4 chimeric COS-1 cells
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 495.57, ALogP 6.44, HBA 6, HBD 1, PSA 73.86, QED 0.31
Compound (SMILES): CCCc1cc(Oc2ccc(-c3ccccc3)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: AHEXZGKRUXYNQR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transactivation of human peroxisome proliferator activated receptor gamma measured in PPAR-GAL4 chimeric COS-1 cells
Measurement: EC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 553.68, ALogP 7.97, HBA 6, HBD 1, PSA 73.86, QED 0.18
Compound (SMILES): c1ccc(-c2cncc(OC[C@@H]3CCN3)c2)cc1
InChIKey: HGYQMXVUXJSHPG-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 240.31, ALogP 2.49, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): C=CCN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3
InChIKey: XEXUKNQDDPKEIF-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.37, ALogP 3.41, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): COc1ccc2occ(CCNC(C)=O)c2c1
InChIKey: BTVRPXLAXZPZPV-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 233.27, ALogP 2.12, HBA 3, HBD 1, PSA 51.47, QED 0.88
Compound (SMILES): C=CCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: XEXUKNQDDPKEIF-OAHLLOKOSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 58047.9 nM (pChEMBL 4.239999771118164)
Descriptors: MW 293.37, ALogP 3.41, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl
InChIKey: UOTMYNBWXDUBNX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): CCCc1cc(Oc2ccc(C3CCCC3)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: XFDVNAHBJNVLAA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transactivation of human peroxisome proliferator activated receptor gamma measured in PPAR-GAL4 chimeric COS-1 cells
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 545.7, ALogP 7.96, HBA 6, HBD 1, PSA 73.86, QED 0.23
Compound (SMILES): CCCN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3
InChIKey: BTGAJCKRXPNBFI-HNNXBMFYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): NC1CCN(C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)CC1
InChIKey: LGVOTNOMAMGKRU-XHRNTERESA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Selectivity against human cathepsin E
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 701.91, ALogP 2.84, HBA 8, HBD 6, PSA 186.56, QED 0.12
Compound (SMILES): Cc1c2ccccc2c(C)c2c1ccc1ccccc12
InChIKey: ARSRBNBHOADGJU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Inducers of Hypoxia Response. (Class of assay: confirmatory) [Related pubchem assays: 914 (Primary screen.), 915 (Primary screen.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 256.35, ALogP 5.76, HBA 0, HBD 0, PSA 0, QED 0.28
Compound (SMILES): Clc1ccc(OC[C@H]2CCN2)cn1
InChIKey: MKTAGSRKQIGEBH-SSDOTTSWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Compound was evaluated for its ability to displace [125I]alpha-bungarotoxin (alpha-BgT) from K28 cells expressing human Nicotinic acetylcholine receptor alpha7
Measurement: Ki = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 198.65, ALogP 1.48, HBA 3, HBD 1, PSA 34.15, QED 0.75
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NCC(=O)NO)cc1
InChIKey: XRLMAIWPTHLVKY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 4 hrs measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 298.32, ALogP -0.13, HBA 5, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YVMNAKQQXPYPRY-UYEZAFAQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 17920 nM (pChEMBL 4.75)
Descriptors: MW 707.84, ALogP 0.92, HBA 6, HBD 7, PSA 230.89, QED 0.05
Compound (SMILES): Cc1cc(C)c(=O)n(C(C(=O)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)OCO3)n1
InChIKey: JBVQBIGPUYFMOR-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to endothelin B receptor of porcine kidney membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 497.57, ALogP 2.98, HBA 8, HBD 1, PSA 116.59, QED 0.58
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: NSISWBCOSAKMBT-BPXGVECKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 645.77, ALogP -0.04, HBA 6, HBD 7, PSA 230.89, QED 0.07
Compound (SMILES): CCCc1cc(Oc2ccc(F)c(C)c2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: TVEAXARFLUXLEB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transactivation of human peroxisome proliferator activated receptor gamma measured in PPAR-GAL4 chimeric COS-1 cells
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 509.6, ALogP 6.75, HBA 6, HBD 1, PSA 73.86, QED 0.29
Compound (SMILES): CCCc1cc(Oc2ccc(Cl)c(Cl)c2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: SXOUCNMFIUAZNE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transactivation of human peroxisome proliferator activated receptor gamma measured in PPAR-GAL4 chimeric COS-1 cells
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 546.47, ALogP 7.61, HBA 6, HBD 1, PSA 73.86, QED 0.25
Compound (SMILES): CCCc1cc(Oc2ccc(Cl)c(C)c2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: RHXBMPROSWDTQC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transactivation of human peroxisome proliferator activated receptor gamma measured in PPAR-GAL4 chimeric COS-1 cells
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 526.05, ALogP 7.27, HBA 6, HBD 1, PSA 73.86, QED 0.27
Compound (SMILES): CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: RLJFTICUTYVZDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 7 receptor
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: ZNLPWBJCSSSCCR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transactivation of human peroxisome proliferator activated receptor gamma measured in PPAR-GAL4 chimeric COS-1 cells
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 477.58, ALogP 6.3, HBA 6, HBD 1, PSA 73.86, QED 0.33
Compound (SMILES): CN(C)CCc1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: NKLZWGMWROXIDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor in CHO cells using [3H]5-HT as radioligand
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 328.44, ALogP 2.98, HBA 4, HBD 0, PSA 42.31, QED 0.72
Compound (SMILES): CN(C)CCc1cccc2c1ccn2S(=O)(=O)c1ccccc1
InChIKey: GIHFRARKMBMXPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2 receptor of rat cortical membrane using [3H]DOB radioligand
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 328.44, ALogP 2.98, HBA 4, HBD 0, PSA 42.31, QED 0.72
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHO cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 23280.9 nM (pChEMBL 4.630000114440918)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YSBBQLMGIDMSEJ-HVRNLMOBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 734.86, ALogP 1.18, HBA 6, HBD 9, PSA 255.47, QED 0.04
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)c1
InChIKey: ZOIZYBDPHGXTNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 90.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 381.28, ALogP 2.67, HBA 3, HBD 3, PSA 101.29, QED 0.43
Compound (SMILES): O=S(=O)(c1ccc2cc[nH]c2c1)N1CCC[C@@H]1CCN1CCC(Oc2ccc(Cl)cc2)CC1
InChIKey: QEGMGDYIJDZJCI-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Compound was tested for its binding affinity for human cloned 5-hydroxytryptamine 2A receptor in HEK 293 using [3H]ketanserin as a radioligand
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 488.05, ALogP 4.91, HBA 4, HBD 1, PSA 65.64, QED 0.51
Compound (SMILES): CCCCCCCCCCCCS(=O)(=O)F
InChIKey: UVLRFDMRDPQRSM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MAGL-mediated 2-arachidonoylglycerol hydrolysis in mouse brain
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 252.4, ALogP 4.21, HBA 2, HBD 0, PSA 34.14, QED 0.41
Compound (SMILES): CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: VCFMMDVFGUQTHR-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor (human cloned receptor) in HEK 293 cells using [3H]ketanserin as radioligand.
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 386.56, ALogP 4.11, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): Cc1ccc2c(N)cc(-c3ccccc3)nc2n1
InChIKey: ZUQJILBTGSLROV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 235.29, ALogP 3.19, HBA 3, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: IOSBUNBTXXXMFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of tumor-associated human carbonic anhydrase 12 preincubated for 15 min by CO2 hydration assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 381.28, ALogP 2.67, HBA 3, HBD 3, PSA 101.29, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Br)cc(F)c2Br)cc1N1CCNCC1
InChIKey: BLWHAZZXRHTFJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Compound was evaluated for binding affinity against human cloned 5-hydroxytryptamine 1F receptor in CHO cells using [3H]-5-HT as the radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 523.22, ALogP 3.57, HBA 5, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1
InChIKey: ZQHYKVKNPWDQSL-KNXBSLHKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 90 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 61.7 nM (pChEMBL 7.210000038146973)
Descriptors: MW 321.46, ALogP 4.16, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): Cn1cnc2c1c(=O)[nH]c(=O)n2C
InChIKey: YAPQBXQYLJRXSA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 180.17, ALogP -1.04, HBA 5, HBD 1, PSA 72.68, QED 0.56
Compound (SMILES): CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: IISBACLAFKSPIT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: DRUGMATRIX: Transporter, Serotonin (5-Hydroxytryptamine) (SERT) radioligand binding (ligand: [3H] Paroxetine)
Measurement: IC50 = 20325 nM (pChEMBL 4.690000057220459)
Descriptors: MW 228.29, ALogP 3.42, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): Nc1c(/N=N/c2ccc(-c3ccc(/N=N/c4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12.[Na+].[Na+]
InChIKey: IQFVPQOLBLOTPF-HKXUKFGYSA-L
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against beta-lactamase in the presence of 5 mM KPi concentration of buffer
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 652.71, ALogP 8.15, HBA 10, HBD 4, PSA 210.22, QED 0.07
Compound (SMILES): Cc1ccc2c(O)cc(-c3ccccc3)nc2n1
InChIKey: USYVLFNTOOQIMZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 236.27, ALogP 3.31, HBA 3, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): Cc1ccc2c(NN)cc(-c3ccccc3)nc2n1
InChIKey: CWTSAOIACWWXPW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 250.31, ALogP 2.89, HBA 4, HBD 2, PSA 63.83, QED 0.54
Compound (SMILES): CCCCCCCCNC1CC(C)C(O)C(O)C1O
InChIKey: LKPDQDJZDVIQEG-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibitory activity against beta-galactosidase in bovine liver
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 273.42, ALogP 1.43, HBA 4, HBD 4, PSA 72.72, QED 0.5
Compound (SMILES): C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O
InChIKey: WKRLQDKEXYKHJB-HFTRVMKXSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 268.36, ALogP 3.74, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1CCN(C)C
InChIKey: DHMRDBMKJIHQOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2 receptor of rat cortical membrane using [3H]DOB radioligand
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 260.34, ALogP 2.45, HBA 3, HBD 1, PSA 45.33, QED 0.84
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCc1ccccc1
InChIKey: ZQHYKVKNPWDQSL-XGRCMKMKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-PTZ from sigma1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 321.46, ALogP 4.16, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): Cn1c(=O)ccc2c(O)cc(-c3ccccc3)nc21
InChIKey: NDIGDUKGZPJYJH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 252.27, ALogP 2.31, HBA 4, HBD 1, PSA 55.12, QED 0.72
Compound (SMILES): Cc1ccc2c(NC3CCCCC3)cc(-c3ccccc3)nc2n1
InChIKey: NCXRGWNKMATFFY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Ability to displace the specific binding of [3H]CHA to adenosine A1 receptor from bovine brain cortical membranes
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 317.44, ALogP 5.35, HBA 3, HBD 1, PSA 37.81, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: XUMJJSAQQCTKAO-SRYIDKSASA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: pA2 value was calculated from dose-response plots generated by using different concentrations ranging between 1 and 10 uM antagonist.
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 924.11, ALogP 4.17, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): CC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: HQOYMPPRYNULSG-FZCBKRAZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK293 cells co-transfected with CRE/beta-galactosidase reporter gene assessed as stimulatory response after 6 hrs
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 717.83, ALogP 2.37, HBA 6, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O
InChIKey: OUJTZYPIHDYQMC-LJQANCHMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.43, ALogP 3.52, HBA 5, HBD 1, PSA 81.54, QED 0.68
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)CC(=O)NO)cc1
InChIKey: DQDPBMDGDOPPLK-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 312.35, ALogP 0.21, HBA 5, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): O=C1NCc2c(-c3ccc(F)cc3F)cc(C3CCNCC3)cc2N1c1c(Cl)cccc1Cl
InChIKey: NEQVXWUMTYNMHH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Janus kinase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.37, ALogP 6.77, HBA 2, HBD 2, PSA 44.37, QED 0.43
Compound (SMILES): c1ccc(-c2cncc(OC[C@@H]3CCN3)c2)cc1
InChIKey: HGYQMXVUXJSHPG-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha2beta2 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 240.31, ALogP 2.49, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): C=CCN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3
InChIKey: XEXUKNQDDPKEIF-HNNXBMFYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 3.41, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): C=CCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: XEXUKNQDDPKEIF-OAHLLOKOSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 58047.9 nM (pChEMBL 4.239999771118164)
Descriptors: MW 293.37, ALogP 3.41, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl
InChIKey: UOTMYNBWXDUBNX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): CCCN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3
InChIKey: BTGAJCKRXPNBFI-HNNXBMFYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): NC1CCN(C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)CC1
InChIKey: LGVOTNOMAMGKRU-XHRNTERESA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Selectivity against rat plasma renin
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 701.91, ALogP 2.84, HBA 8, HBD 6, PSA 186.56, QED 0.12
Compound (SMILES): Cc1c2ccccc2c(C)c2c1ccc1ccccc12
InChIKey: ARSRBNBHOADGJU-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 256.35, ALogP 5.76, HBA 0, HBD 0, PSA 0, QED 0.28
Compound (SMILES): Clc1ccc(OC[C@H]2CCN2)cn1
InChIKey: MKTAGSRKQIGEBH-SSDOTTSWSA-N
Target: Acetylcholine receptor subunit alpha (SINGLE PROTEIN), Torpedo californica
UniProt: P02710
Assay: Compound was evaluated for its ability to displace [125 I]alpha-bungarotoxin (alpha-BgT) from torpedo alpha1-beta1-gamma1 electroplax
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 198.65, ALogP 1.48, HBA 3, HBD 1, PSA 34.15, QED 0.75
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NCC(=O)NO)cc1
InChIKey: XRLMAIWPTHLVKY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP-1 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 4 hrs measured every 15 secs for 20 mins by fluorimetric assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 298.32, ALogP -0.13, HBA 5, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: NSISWBCOSAKMBT-BPXGVECKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 645.77, ALogP -0.04, HBA 6, HBD 7, PSA 230.89, QED 0.07
Compound (SMILES): CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: RLJFTICUTYVZDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]5-CT (2.0 nM) from HeLa cells of human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: ZNLPWBJCSSSCCR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity was tested towards human Peroxisome proliferator activated receptor delta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 477.58, ALogP 6.3, HBA 6, HBD 1, PSA 73.86, QED 0.33
Compound (SMILES): CN(C)CCc1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: NKLZWGMWROXIDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Binding affinity against 5-hydroxytryptamine 1F receptor in CHO cells using [3H]5-HT radioligand
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 328.44, ALogP 2.98, HBA 4, HBD 0, PSA 42.31, QED 0.72
Compound (SMILES): CN(C)CCc1cccc2c1ccn2S(=O)(=O)c1ccccc1
InChIKey: GIHFRARKMBMXPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35364
Assay: Binding affinity against 5-hydroxytryptamine 5A receptor in HEK 293 cells was determined using [3H]LSD as radioligand
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 328.44, ALogP 2.98, HBA 4, HBD 0, PSA 42.31, QED 0.72
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5HT2B receptor expressed in CHO cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 313.79, ALogP 3.43, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)c1
InChIKey: ZOIZYBDPHGXTNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 381.28, ALogP 2.67, HBA 3, HBD 3, PSA 101.29, QED 0.43
Compound (SMILES): O=S(=O)(c1ccc2cc[nH]c2c1)N1CCC[C@@H]1CCN1CCC(Oc2ccc(Cl)cc2)CC1
InChIKey: QEGMGDYIJDZJCI-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Compound was tested for its binding affinity for human cloned 5-hydroxytryptamine 2B receptor in HEK 293 using [3H]ketanserin as a radioligand
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 488.05, ALogP 4.91, HBA 4, HBD 1, PSA 65.64, QED 0.51
Compound (SMILES): CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: VCFMMDVFGUQTHR-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinities towards human cloned 5-hydroxytryptamine 2B receptor in HEK293 cells, using [3H]5-HT as radioligand
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 386.56, ALogP 4.11, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: IOSBUNBTXXXMFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: In vitro inhibitory activity against human carbonic anhydrase I (hCAI)
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 381.28, ALogP 2.67, HBA 3, HBD 3, PSA 101.29, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Br)cc(F)c2Br)cc1N1CCNCC1
InChIKey: BLWHAZZXRHTFJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Compound was evaluated for binding affinity against human cloned 5-hydroxytryptamine 2A receptor in HEK 293 cells using [3H]ketanserin as the radioligand
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 523.22, ALogP 3.57, HBA 5, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): Cn1cnc2c1c(=O)[nH]c(=O)n2C
InChIKey: YAPQBXQYLJRXSA-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 180.17, ALogP -1.04, HBA 5, HBD 1, PSA 72.68, QED 0.56
Compound (SMILES): CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: IISBACLAFKSPIT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: DRUGMATRIX: Transporter, Serotonin (5-Hydroxytryptamine) (SERT) radioligand binding (ligand: [3H] Paroxetine)
Measurement: Ki = 10798 nM (pChEMBL 4.96999979019165)
Descriptors: MW 228.29, ALogP 3.42, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): Nc1c(/N=N/c2ccc(-c3ccc(/N=N/c4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12.[Na+].[Na+]
InChIKey: IQFVPQOLBLOTPF-HKXUKFGYSA-L
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against beta-lactamase in the presence of 50 mM KPi concentration of buffer
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 652.71, ALogP 8.15, HBA 10, HBD 4, PSA 210.22, QED 0.07
Compound (SMILES): C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O
InChIKey: WKRLQDKEXYKHJB-HFTRVMKXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.36, ALogP 3.74, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1CCN(C)C
InChIKey: DHMRDBMKJIHQOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 5A receptor in HEK 293 cells was determined using [3H]LSD as radioligand
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 260.34, ALogP 2.45, HBA 3, HBD 1, PSA 45.33, QED 0.84
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCc1ccccc1
InChIKey: ZQHYKVKNPWDQSL-XGRCMKMKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocin from sigma1 receptor in guinea pig brain P2 membranes after 120 mins
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 321.46, ALogP 4.16, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): Cc1ccc2c(NC3CCCCC3)cc(-c3ccccc3)nc2n1
InChIKey: NCXRGWNKMATFFY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Ability to displace the specific binding of [3H]-CGS- to adenosine A2A receptor form bovine brain striatal membranes
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 317.44, ALogP 5.35, HBA 3, HBD 1, PSA 37.81, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: XUMJJSAQQCTKAO-SRYIDKSASA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of binding to Endothelin A receptor of rabbit renal vascular smooth muscle cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 924.11, ALogP 4.17, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O
InChIKey: OUJTZYPIHDYQMC-LJQANCHMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.43, ALogP 3.52, HBA 5, HBD 1, PSA 81.54, QED 0.68
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)CC(=O)NO)cc1
InChIKey: DQDPBMDGDOPPLK-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 312.35, ALogP 0.21, HBA 5, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): O=C1NCc2c(-c3ccc(F)cc3F)cc(C3CCNCC3)cc2N1c1c(Cl)cccc1Cl
InChIKey: NEQVXWUMTYNMHH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.37, ALogP 6.77, HBA 2, HBD 2, PSA 44.37, QED 0.43
Compound (SMILES): C=CCN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3
InChIKey: XEXUKNQDDPKEIF-HNNXBMFYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.37, ALogP 3.41, HBA 3, HBD 2, PSA 43.7, QED 0.66