lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1nc(-c2cccc(Br)c2)cs1)Oc1ccccc1
InChIKey: TUESBQKXFVYGKJ-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91152 nM (pChEMBL 4.039999961853027)
Descriptors: MW 375.25, ALogP 5.18, HBA 4, HBD 1, PSA 51.22, QED 0.69
Compound (SMILES): CCc1ccc(C(=O)CSC2=C(C#N)C(c3ccco3)C(C(C)=O)=C(C)N2)cc1
InChIKey: QCGFIJGOECVRBW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.51, ALogP 4.74, HBA 6, HBD 1, PSA 83.1, QED 0.67
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)o1)N1CCN(c2ccccc2)CC1
InChIKey: QBSPAEJMRDXZOA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.47, ALogP 3.18, HBA 6, HBD 0, PSA 62.47, QED 0.63
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)C[C@H](Cc1cc(-c2ccccc2)no1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIKey: ITMFWUAKJPURIP-NINLVYDZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human somatic ACE in presence of 1:100 diluted SHR rat plasma complemented with 5 uM serum albumin
Measurement: Ki = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 734.75, ALogP 6.56, HBA 7, HBD 5, PSA 183.85, QED 0.07
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)C[C@H](Cc1cc(-c2ccccc2)no1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OCc1ccccc1
InChIKey: YJNWDJIIFRGLRO-FFYHKYONSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human somatic NEP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 695.71, ALogP 6.08, HBA 7, HBD 4, PSA 168.06, QED 0.09
Compound (SMILES): Cc1cc(NC(=O)Cc2cccs2)no1
InChIKey: OPYMOTLKQFPQGP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 1582.85 nM (pChEMBL 5.800000190734863)
Descriptors: MW 222.27, ALogP 2.23, HBA 4, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)CSC(N)=O)cc1Cl
InChIKey: YUTNYKCJOPVWMD-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 258.73, ALogP 2.4, HBA 3, HBD 2, PSA 72.19, QED 0.87
Compound (SMILES): Cc1cc(=O)oc2cc(OCC#N)ccc12
InChIKey: CHEJMMUWVPMMQY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 215.21, ALogP 2, HBA 4, HBD 0, PSA 63.23, QED 0.72
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)C[C@H](Cc1cc(-c2ccccc2)no1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)OCc1ccccc1
InChIKey: ZPFSKFCSVXPMBD-PFESQZPFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human somatic ACE in presence of 1:100 diluted SHR rat plasma
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 711.71, ALogP 5.78, HBA 8, HBD 5, PSA 188.29, QED 0.08
Compound (SMILES): NC(=O)SCC(=O)Nc1cccc(Cl)c1
InChIKey: IHUXDOWGVBEMAB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 244.7, ALogP 2.09, HBA 3, HBD 2, PSA 72.19, QED 0.86
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(Br)cc2)cc1Cn1cc(Cl)cn1
InChIKey: IDENMZZQOVIJOU-LSFURLLWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 447.72, ALogP 4.12, HBA 5, HBD 1, PSA 68.51, QED 0.46
Compound (SMILES): O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1)c1cccs1
InChIKey: SULMLRBYXGQSKE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.61, ALogP 4.69, HBA 6, HBD 1, PSA 79.37, QED 0.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)CN[C@@H](Cc2cnc[nH]2)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: UCZYHAGOEMBFHY-MZTAAKPHSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at GCGR expressed in HEK293 cells assessed as stimulation of cAMP production by luciferase reporter gene assay
Measurement: EC50 = 0.055 nM (pChEMBL 10.260000228881836)
Descriptors: MW 3363.71
Compound (SMILES): Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2NC3c2ccc(C)o2)c1
InChIKey: YUZFYYLAJSNHDK-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human CFTR expressed in rat FRT cells coexpressing halide indicator YFP-H148Q assessed as inhibition of halide influx preincubated for 15 mins by FLIPR assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 452.51, ALogP 4.42, HBA 7, HBD 1, PSA 74.1, QED 0.43
Compound (SMILES): Cc1ccc(C2Nc3ccccc3-n3c(-c4ccccc4C)c4c(=O)n(C)c(=O)n(C)c4c32)o1
InChIKey: JWEUVSOBQXVGFI-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human CFTR expressed in rat FRT cells coexpressing halide indicator YFP-H148Q assessed as inhibition of halide influx preincubated for 15 mins by FLIPR assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 452.51, ALogP 4.42, HBA 7, HBD 1, PSA 74.1, QED 0.43
Compound (SMILES): CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc3[nH]ncc3c2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: IMNJNDCBMAYSSM-OALUTQOASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 1247 nM (pChEMBL 5.900000095367432)
Descriptors: MW 538.56, ALogP 1.94, HBA 7, HBD 3, PSA 146.26, QED 0.34
Compound (SMILES): CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2N)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: MMBOJWBIZXJCEB-IRXDYDNUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 548, ALogP 2.3, HBA 7, HBD 3, PSA 143.6, QED 0.4
Compound (SMILES): O=C(Nc1ccc(Cl)s1)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: NDIKHEHHIUTSGE-GJZGRUSLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 524.95, ALogP 4.08, HBA 6, HBD 2, PSA 83.44, QED 0.49
Compound (SMILES): CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(C(=O)N3CC=CC3)cc2)C1
InChIKey: UDWQYEIEVDKVQR-SFTDATJTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 517.01, ALogP 2.44, HBA 5, HBD 2, PSA 115.89, QED 0.57
Compound (SMILES): O=C(N[C@@H](Cc1cccc(O)c1)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2
InChIKey: YIBYYTAOLGAOES-NRFANRHFSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 547.82, ALogP 4.98, HBA 4, HBD 3, PSA 106.94, QED 0.4
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2
InChIKey: FZDTUJIPXUKHEY-QHCPKHFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 570.86, ALogP 5.75, HBA 3, HBD 3, PSA 102.5, QED 0.27
Compound (SMILES): CC(=O)N1CCc2c(cc(Cl)c(C(=O)N[C@@H](CNC(=O)c3cccs3)C(=O)O)c2Cl)C1
InChIKey: YAILVWWASWJOIF-AWEZNQCLSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 484.36, ALogP 2.57, HBA 5, HBD 3, PSA 115.81, QED 0.58
Compound (SMILES): O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)C1CCCCC1)C2)C(=O)O)c1cccs1
InChIKey: VRWJKJNCBWQPHY-SFHVURJKSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 552.48, ALogP 4.13, HBA 5, HBD 3, PSA 115.81, QED 0.48
Compound (SMILES): CC(C)N(C(=O)c1ccccc1)c1cccc(N2CCN(C)CC2)c1
InChIKey: VSFXUCDFLJYLPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C expressed in CHOKI cells
Measurement: IC50 = 4164 nM (pChEMBL 5.380000114440918)
Descriptors: MW 337.47, ALogP 3.49, HBA 3, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): CC(C)N(Cc1ccccc1)c1cccc(N2CCN(C)CC2)c1
InChIKey: ZXOHJBBLTZGQAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C expressed in CHOKI cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.48, ALogP 3.85, HBA 3, HBD 0, PSA 9.72, QED 0.83
Compound (SMILES): CC(C)N(C(=O)c1cccc2ccccc12)c1cccc(N2CCN(C)CC2)c1
InChIKey: ZBLCKZPQSZNPBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C expressed in CHOKI cells
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 387.53, ALogP 4.65, HBA 3, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): CC(C)N(C(=O)Nc1ccccc1)c1cccc(N2CCN(C)CC2)c1
InChIKey: KVHFVGMFACJKKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C expressed in CHOKI cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 3.89, HBA 3, HBD 1, PSA 38.82, QED 0.91
Compound (SMILES): CC(C)N(c1cccc(N2CCN(C)CC2)c1)S(=O)(=O)c1cccc2ccccc12
InChIKey: VJSKWISJKOVRKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 423.58, ALogP 4.2, HBA 4, HBD 0, PSA 43.86, QED 0.62
Compound (SMILES): CC(C)C[C@@H](CC(=O)NC(C)C)n1c(N)nc2cc(Cl)ccc21
InChIKey: MQBQMYOSDZAGET-ZDUSSCGKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta secretion by cell based assay
Measurement: IC50 = 246000 nM (pChEMBL 3.609999895095825)
Descriptors: MW 336.87, ALogP 3.77, HBA 4, HBD 2, PSA 72.94, QED 0.84
Compound (SMILES): CC[C@@H](CC(=O)NC(C)C)n1c(N)nc2cc(Cl)ccc21
InChIKey: RXUAKNXAMROXDH-NSHDSACASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta secretion by cell based assay
Measurement: IC50 = 695000 nM (pChEMBL 3.1600000858306885)
Descriptors: MW 308.81, ALogP 3.14, HBA 4, HBD 2, PSA 72.94, QED 0.89
Compound (SMILES): CC[C@@H](CC(=O)NCC1CC1)n1c(N)nc2cc(Cl)ccc21
InChIKey: PYEQKSCLPQJZJX-LBPRGKRZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta secretion by cell based assay
Measurement: IC50 = 243000 nM (pChEMBL 3.609999895095825)
Descriptors: MW 320.82, ALogP 3.14, HBA 4, HBD 2, PSA 72.94, QED 0.86
Compound (SMILES): CC[C@@H](CC(=O)NCC1CCCCC1)n1c(N)nc2cc(Cl)ccc21
InChIKey: UKACQFCXAAAWAE-HNNXBMFYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta secretion by cell based assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 362.91, ALogP 4.31, HBA 4, HBD 2, PSA 72.94, QED 0.8
Compound (SMILES): CCCC(=O)c1sc(NC(=O)c2ccco2)nc1-c1ccccc1
InChIKey: FHLNGEZXUGAKSM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in buculovirus system by liquid scintillation counting
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 340.4, ALogP 4.64, HBA 5, HBD 1, PSA 72.2, QED 0.66
Compound (SMILES): CCOCc1sc(NC(=O)c2ccco2)nc1-c1ccccc1
InChIKey: GQUGZFLBFPOQQC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in buculovirus system by liquid scintillation counting
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 328.39, ALogP 4.19, HBA 5, HBD 1, PSA 64.36, QED 0.74
Compound (SMILES): N#Cc1sc(NC(=O)c2ccco2)nc1-c1ccccc1
InChIKey: UKAVISSLHUEJAB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in buculovirus system by liquid scintillation counting
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 295.32, ALogP 3.53, HBA 5, HBD 1, PSA 78.92, QED 0.8
Compound (SMILES): Cc1nc(-c2sc(NC(=O)c3ccco3)nc2-c2ccccc2)no1
InChIKey: WVBMLCFPIVQVSC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in buculovirus system by liquid scintillation counting
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 352.38, ALogP 4.01, HBA 7, HBD 1, PSA 94.05, QED 0.6
Compound (SMILES): O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: CDAISMWEOUEBRE-GPIVLXJGSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 180.16, ALogP -3.83, HBA 6, HBD 6, PSA 121.38, QED 0.23
Compound (SMILES): NC(=O)Nc1ccc(-c2ccc(C3(C(F)(F)F)N=N3)cc2)cc1
InChIKey: VMWHIERXLPXQPH-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human wild type Eg5 using varying ATP levels in presence of saturating levels of microtubule by Lineweaver-Burke plot
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 320.27, ALogP 4.03, HBA 3, HBD 2, PSA 79.84, QED 0.88
Compound (SMILES): CCCCCCCCP(=O)(F)OC(C)C
InChIKey: GLHLEAFTUHVDCD-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Displacement of 2-arachidonylglycerol from MAGL in Swiss Webster mouse brain after 5 mins
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 238.28, ALogP 4.93, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: XVZCXCTYGHPNEM-IHRRRGAJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung ACE preincubated for 5 mins by spectrophotometric assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 341.45, ALogP 0.97, HBA 4, HBD 3, PSA 112.73, QED 0.61
Compound (SMILES): O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIKey: XYXYXSKSTZAEJW-VIFPVBQESA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human recombinant topoisomerase-2alpha expressed in Escherichia coli assessed as decrease in relaxation of supercoiled DNA pBR322 after 30 mins by ethidium bromide staining-based agarose gel electrophoresis
Measurement: IC50 = 26950 nM (pChEMBL 4.570000171661377)
Descriptors: MW 267.24, ALogP 0.84, HBA 4, HBD 3, PSA 112.93, QED 0.7
Compound (SMILES): Cc1ccc(C2Nc3cc(C)c(C)cc3-n3c(-c4ccccc4F)c4c(=O)n(C)c(=O)n(C)c4c32)o1
InChIKey: NOWHIMIREYXTHD-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human CFTR expressed in rat FRT cells coexpressing halide indicator YFP-H148Q assessed as inhibition of halide influx preincubated for 15 mins by FLIPR assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 484.53, ALogP 4.87, HBA 7, HBD 1, PSA 74.1, QED 0.39
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1cccc(F)c1F)Nc1ccccc1-3
InChIKey: XIWPTFSFHIONSN-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human CFTR expressed in rat FRT cells coexpressing halide indicator YFP-H148Q assessed as inhibition of halide influx preincubated for 15 mins by FLIPR assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 470.48, ALogP 4.49, HBA 6, HBD 1, PSA 60.96, QED 0.41
Compound (SMILES): Cc1cc2c(cc1C)-n1c(-c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3c1C(c1ccc(O)cc1)N2
InChIKey: IPYOEPFQYJNKCQ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human CFTR expressed in rat FRT cells coexpressing halide indicator YFP-H148Q assessed as inhibition of halide influx preincubated for 15 mins by FLIPR assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 478.55, ALogP 4.53, HBA 7, HBD 2, PSA 81.19, QED 0.39
Compound (SMILES): COc1ccccc1/C=C1\SC(=O)N(CCN)C1=O
InChIKey: NSCDHFLVIQHIHK-FLIBITNWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as inhibition of kynuramine conversion to fluorescent metabolite 4-hydroxyquinoline by fluorimetry
Measurement: IC50 = 29850 nM (pChEMBL 4.53000020980835)
Descriptors: MW 278.33, ALogP 1.69, HBA 5, HBD 1, PSA 72.63, QED 0.85
Compound (SMILES): CN(C)c1ccc(/C=C2\SC(=O)N(CCN)C2=O)cc1
InChIKey: BOQIVKJIDMTNLR-XFXZXTDPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B after 15 mins
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 291.38, ALogP 1.75, HBA 5, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): N#CCCN1C(=O)S/C(=C\c2ccccc2)C1=O
InChIKey: ROMFZBBIJSONPM-LUAWRHEFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as inhibition of kynuramine conversion to fluorescent metabolite 4-hydroxyquinoline by fluorimetry
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 258.3, ALogP 2.64, HBA 4, HBD 0, PSA 61.17, QED 0.78
Compound (SMILES): O=C1NC(=O)/C(=N/c2cccc(C(=O)O)c2)S1
InChIKey: JEJPKIHOSBQDGA-FLIBITNWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B after 15 mins
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 250.24, ALogP 1.4, HBA 5, HBD 2, PSA 95.83, QED 0.83
Compound (SMILES): O=C(CC1SC(=O)NC1=O)Nc1ccccc1
InChIKey: MHVFCXLTYWVBEA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B after 15 mins
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 250.28, ALogP 1.37, HBA 4, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2c(F)cc(-n3ccccc3=O)cc2F)C1
InChIKey: HLQVMGNKJQBYOU-ROUUACIJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 550.97, ALogP 2.85, HBA 6, HBD 2, PSA 117.58, QED 0.49
Compound (SMILES): CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ncccc3=O)cc2F)C1
InChIKey: WPUDWYBGCRVIAB-ROUUACIJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 1779 nM (pChEMBL 5.75)
Descriptors: MW 533.97, ALogP 2.11, HBA 7, HBD 2, PSA 130.47, QED 0.5
Compound (SMILES): CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(N3CCCCC3=O)cc2F)C1
InChIKey: PSGHCZSDUSXVOD-OALUTQOASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 537.01, ALogP 3.08, HBA 5, HBD 2, PSA 115.89, QED 0.59
Compound (SMILES): CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2)C1
InChIKey: RJAKIXGRCTZXDV-SFTDATJTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 514.99, ALogP 2.58, HBA 6, HBD 2, PSA 117.58, QED 0.52
Compound (SMILES): O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O)c1cccs1
InChIKey: FOBMOHYBRJMHEY-IBGZPJMESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 586.45, ALogP 4.61, HBA 6, HBD 3, PSA 128.95, QED 0.29
Compound (SMILES): O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3c(c1)OCC3)C2)C(=O)O)c1cccs1
InChIKey: YIIHVSKSGPYBER-IBGZPJMESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 588.47, ALogP 3.8, HBA 6, HBD 3, PSA 125.04, QED 0.39
Compound (SMILES): O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccc3o1)C2)C(=O)O)c1cccs1
InChIKey: HMHSDFNVSYBUNO-SFHVURJKSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 586.45, ALogP 4.61, HBA 6, HBD 3, PSA 128.95, QED 0.29
Compound (SMILES): CCOC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2
InChIKey: ODBJFDPUTWIUAM-NRFANRHFSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells in presence of 10% human serum
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 614.51, ALogP 5.09, HBA 7, HBD 2, PSA 117.95, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)N(c2cccc(N3CCN(C)CC3)c2)C(C)C)cc1
InChIKey: KLSOKUSTXVFTQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C expressed in CHOKI cells
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 387.55, ALogP 3.35, HBA 4, HBD 0, PSA 43.86, QED 0.79
Compound (SMILES): CC(C)N(c1cccc(N2CCN(C)CC2)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RNABKDJNIGKLPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C expressed in CHOKI cells
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 407.97, ALogP 3.7, HBA 4, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): CC(C)N(C(=O)c1ccc2ccccc2c1)c1cccc(N2CCN(C)CC2)c1
InChIKey: BFIZDQKUNXZVBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C expressed in CHOKI cells
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 387.53, ALogP 4.65, HBA 3, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): CC(C)N(c1cccc(N2CCN(C)CC2)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: FJDRHCDEBCZDJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C expressed in CHOKI cells
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 418.52, ALogP 2.95, HBA 6, HBD 0, PSA 87, QED 0.53
Compound (SMILES): CC(C)N(C(=O)c1ccc(Cl)cc1)c1cccc(N2CCN(C)CC2)c1
InChIKey: LZYXVOFZAPATAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C expressed in CHOKI cells
Measurement: IC50 = 7702 nM (pChEMBL 5.110000133514404)
Descriptors: MW 371.91, ALogP 4.15, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): CC[C@@H](CC(=O)NC1C2CC3CC(C2)CC1C3)n1c(N)nc2cc(Cl)ccc21
InChIKey: KMAKOMVKNWTGPE-AKUVNNTDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta secretion by cell based assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 400.95, ALogP 4.55, HBA 4, HBD 2, PSA 72.94, QED 0.77
Compound (SMILES): CC[C@@H](CC(=O)NCCC(C)(C)C)n1c(N)nc2cc(Cl)ccc21
InChIKey: ZOKNKPRORGNRMQ-ZDUSSCGKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta secretion by cell based assay
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 350.89, ALogP 4.17, HBA 4, HBD 2, PSA 72.94, QED 0.82
Compound (SMILES): CC(=O)Nc1nc(-c2ccccc2)c(-c2noc(C)n2)s1
InChIKey: MBOQNIDBHUJTDE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in buculovirus system by liquid scintillation counting
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 300.34, ALogP 3.13, HBA 6, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): Cc1nc(-c2sc(NC(=O)C3CC3)nc2-c2ccccc2)no1
InChIKey: GINNJZRPRVSARM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in buculovirus system by liquid scintillation counting
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 326.38, ALogP 3.52, HBA 6, HBD 1, PSA 80.91, QED 0.79
Compound (SMILES): Cc1nc(-c2sc(NC(=O)CC(C)C)nc2-c2ccccc2)no1
InChIKey: HUQKHKNVVBHZSD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in buculovirus system by liquid scintillation counting
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 342.42, ALogP 4.15, HBA 6, HBD 1, PSA 80.91, QED 0.75
Compound (SMILES): Cc1nc(-c2sc(NC(=O)c3ccccc3)nc2-c2ccccc2)no1
InChIKey: GQSYOZRSKJHINW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in buculovirus system by liquid scintillation counting
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 362.41, ALogP 4.42, HBA 6, HBD 1, PSA 80.91, QED 0.58
Compound (SMILES): Cc1nc(-c2sc(NC(=O)Cc3ccccc3)nc2-c2ccccc2)no1
InChIKey: BRLKYKRCBSWGPU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in buculovirus system by liquid scintillation counting
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 376.44, ALogP 4.35, HBA 6, HBD 1, PSA 80.91, QED 0.56
Compound (SMILES): CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cc3c(cc1Br)OCO3)N2
InChIKey: VHSVKVWHYFBIFJ-YPENRWOSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of E2-Alexa633 from GFP-tagged ERalpha expressed in COS7 cells by FACS
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 412.28, ALogP 5.21, HBA 4, HBD 1, PSA 47.56, QED 0.54
Compound (SMILES): CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]3C[C@@H]3O[C@@]4(C[C@H](C)C(C)(C)O4)[C@](C)(O)[C@@H]32)C1
InChIKey: NMENKWADYNCEKW-ZJJHCSDUSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Mus musculus
UniProt: P60843
Assay: Inhibition of eIF4A-mediated cap-dependent protein synthesis in FF-HCV-Ren mRNA transfected Swiss mouse Krebs2 cell extract by [35S]methionine metabolic labeling study
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 504.71, ALogP 4.84, HBA 6, HBD 2, PSA 85.22, QED 0.5
Compound (SMILES): CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](OC(C)=O)C[C@@]2(C)[C@H]3C[C@@H]3O[C@@]4(C[C@H](C)C(C)(C)O4)[C@](C)(O)[C@@H]32)C1
InChIKey: HARCSUAWZPMYFG-RZGJQPHQSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Mus musculus
UniProt: P60843
Assay: Inhibition of eIF4A-mediated cap-dependent protein synthesis in FF-HCV-Ren mRNA transfected Swiss mouse Krebs2 cell extract by [35S]methionine metabolic labeling study
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 546.75, ALogP 5.41, HBA 7, HBD 1, PSA 91.29, QED 0.46
Compound (SMILES): O=C(O)c1ccc(NS(=O)(=O)c2ccsc2C(=O)O)c(O)c1
InChIKey: RDPXXOOKKRIKFN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibition of Escherichia coli AmpC assessed as nitrocefin hydrolysis by UV-Vis spectrophotometry
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 343.34, ALogP 1.65, HBA 6, HBD 4, PSA 141, QED 0.6
Compound (SMILES): O=C(O)c1cccs1
InChIKey: QERYCTSHXKAMIS-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO using D-serine as substrate after 20 mins in presence of FAD
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 128.15, ALogP 1.45, HBA 2, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): O=C(NCCOCCOCCNc1nc(NCCc2ccc(O)c(O)c2)nc(Nc2ccccc2)n1)c1ccccc1
InChIKey: WPSWBMPJSFLERA-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P46406
Assay: Inhibition of rabbit GAPDH glycolytic activity
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 573.65, ALogP 3.56, HBA 11, HBD 6, PSA 162.78, QED 0.08
Compound (SMILES): CS(=O)(=O)O.Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CCOCC1)CO3
InChIKey: FSGCSTPOPBJYSX-VEIFNGETSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 426.52, ALogP 4.6, HBA 5, HBD 0, PSA 43.7, QED 0.45
Compound (SMILES): COc1cccc(C2Nc3ccccc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)c1
InChIKey: WLUFTRWPYLIQGR-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human CFTR expressed in rat FRT cells coexpressing halide indicator YFP-H148Q assessed as inhibition of halide influx preincubated for 15 mins by FLIPR assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 464.53, ALogP 4.22, HBA 7, HBD 1, PSA 70.19, QED 0.43
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccccc1F)Nc1ccccc1-3
InChIKey: KBABTRPJZCXVAU-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human CFTR expressed in rat FRT cells coexpressing halide indicator YFP-H148Q assessed as inhibition of halide influx preincubated for 15 mins by FLIPR assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 452.49, ALogP 4.35, HBA 6, HBD 1, PSA 60.96, QED 0.43
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccccc1)Nc1ccccc1-3
InChIKey: YAPKGTWNPYZXKN-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human CFTR expressed in rat FRT cells coexpressing halide indicator YFP-H148Q assessed as inhibition of halide influx preincubated for 15 mins by FLIPR assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 434.5, ALogP 4.21, HBA 6, HBD 1, PSA 60.96, QED 0.45
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccc(O)cc1)Nc1ccccc1-3
InChIKey: YODHWNJWYVCEPD-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human CFTR expressed in rat FRT cells coexpressing halide indicator YFP-H148Q assessed as inhibition of halide influx preincubated for 15 mins by FLIPR assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 450.5, ALogP 3.92, HBA 7, HBD 2, PSA 81.19, QED 0.43
Compound (SMILES): O=C(CC1SC(=O)NC1=O)Nc1cccc(O)c1
InChIKey: NFFMWUIMXITYGA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B after 15 mins
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 266.28, ALogP 1.07, HBA 5, HBD 3, PSA 95.5, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)C[C@@H]2C(=O)Nc2ccc(Cl)cc2)nc1
InChIKey: DNNWQTGLEBYPRK-SFTDATJTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 577.08, ALogP 2.89, HBA 7, HBD 2, PSA 142.61, QED 0.44
Compound (SMILES): Cc1cccn(-c2ccc(NC(=O)[C@H]3CN(S(C)(=O)=O)C[C@@H]3C(=O)Nc3ccc(Cl)cc3)c(F)c2)c1=O
InChIKey: LOLAELNTRQLOQD-PMACEKPBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 547.01, ALogP 3.02, HBA 6, HBD 2, PSA 117.58, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)C[C@@H]2C(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIKey: RGIKQMZOIDTLMK-SFTDATJTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 594.09, ALogP 3.63, HBA 6, HBD 2, PSA 129.72, QED 0.43
Compound (SMILES): CCC(CC)N(c1cccc(N2CCN(C)CC2)c1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: BLRAWZSIIAPMMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C expressed in CHOKI cells
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 451.64, ALogP 4.98, HBA 4, HBD 0, PSA 43.86, QED 0.51
Compound (SMILES): CN1CCN(c2cccc(N(C)S(=O)(=O)c3ccc4ccccc4c3)c2)CC1
InChIKey: BMJBTCPPCWVRKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 395.53, ALogP 3.42, HBA 4, HBD 0, PSA 43.86, QED 0.68
Compound (SMILES): CCCN(c1cccc(N2CCN(C)CC2)c1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: XJHVIMRPUTXKEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 423.58, ALogP 4.2, HBA 4, HBD 0, PSA 43.86, QED 0.6
Compound (SMILES): CCN(c1cccc(N2CCN(C)CC2)c1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: UJKGBCQEPVZELY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 409.56, ALogP 3.81, HBA 4, HBD 0, PSA 43.86, QED 0.64
Compound (SMILES): CC[C@@H](CC(=O)N[C@H](COC(C)(C)C)C(=O)OC)n1c(N)nc2cc(Cl)ccc21
InChIKey: WVWFCXDGQLAMMO-DZGCQCFKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta secretion by cell based assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 424.93, ALogP 3.09, HBA 7, HBD 2, PSA 108.47, QED 0.63
Compound (SMILES): CC[C@@H](CC(=O)N[C@@H](COC(C)(C)C)C(=O)O)n1c(N)nc2cc(Cl)ccc21
InChIKey: BFRFRPJXSNPOCU-JSGCOSHPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta secretion by cell based assay
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 410.9, ALogP 3, HBA 6, HBD 3, PSA 119.47, QED 0.61
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2ncon2)s1)c1ccco1
InChIKey: GLTUZWSPKSCCFX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in buculovirus system by liquid scintillation counting
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 338.35, ALogP 3.71, HBA 7, HBD 1, PSA 94.05, QED 0.61
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2ncon2)s1)C1CC1
InChIKey: WBCDSCLOXKDRCV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in buculovirus system by liquid scintillation counting
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 312.35, ALogP 3.21, HBA 6, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): CC(C)CC(=O)Nc1nc(-c2ccccc2)c(-c2ncon2)s1
InChIKey: OZCSFIXYRIPWAT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in buculovirus system by liquid scintillation counting
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 328.4, ALogP 3.84, HBA 6, HBD 1, PSA 80.91, QED 0.77
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2ncon2)s1)c1ccccc1
InChIKey: DFUBNVFLZDNIPO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in buculovirus system by liquid scintillation counting
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 348.39, ALogP 4.11, HBA 6, HBD 1, PSA 80.91, QED 0.6
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc(-c2ccccc2)c(-c2ncon2)s1
InChIKey: ZIDYBSALYYKKJE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in buculovirus system by liquid scintillation counting
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 362.41, ALogP 4.04, HBA 6, HBD 1, PSA 80.91, QED 0.58
Compound (SMILES): C[C@H]1C[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5C(=O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C
InChIKey: PYYCTSSONOEHSO-ZKCZLJCTSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Mus musculus
UniProt: P60843
Assay: Inhibition of eIF4A-mediated cap-dependent protein synthesis in FF-HCV-Ren mRNA transfected Swiss mouse Krebs2 cell extract by [35S]methionine metabolic labeling study
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 460.66, ALogP 4.48, HBA 5, HBD 2, PSA 75.99, QED 0.56
Compound (SMILES): C[C@H]1C[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6CC(=O)CC[C@]6(C)[C@H]5C(=O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C
InChIKey: WLRBBKMWBNEBAR-WXRQRNGESA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Mus musculus
UniProt: P60843
Assay: Inhibition of eIF4A-mediated cap-dependent protein synthesis in FF-HCV-Ren mRNA transfected Swiss mouse Krebs2 cell extract by [35S]methionine metabolic labeling study
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 458.64, ALogP 4.68, HBA 5, HBD 1, PSA 72.83, QED 0.57
Compound (SMILES): C[C@H]1C[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)[C@H](O)C[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C
InChIKey: BCZIXMFNQQMCFI-JYOCPGMCSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Mus musculus
UniProt: P60843
Assay: Inhibition of eIF4A-mediated cap-dependent protein synthesis in FF-HCV-Ren mRNA transfected Swiss mouse Krebs2 cell extract by [35S]methionine metabolic labeling study
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 478.67, ALogP 3.24, HBA 6, HBD 4, PSA 99.38, QED 0.43
Compound (SMILES): C[C@H]1C[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)[C@H](OC(=O)CCCC(=O)O)C[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C
InChIKey: VHVPOWPLZYOWAX-RLQAJPSBSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Mus musculus
UniProt: P60843
Assay: Inhibition of eIF4A-mediated cap-dependent protein synthesis in FF-HCV-Ren mRNA transfected Swiss mouse Krebs2 cell extract by [35S]methionine metabolic labeling study
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 592.77, ALogP 4.04, HBA 8, HBD 4, PSA 142.75, QED 0.35
Compound (SMILES): CCCc1cc(OC(=O)c2ccccc2F)n(-c2cccc(F)c2)n1
InChIKey: QLIOVDVMLQGCBA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of HTT (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 342.35, ALogP 4.32, HBA 4, HBD 0, PSA 44.12, QED 0.65
Compound (SMILES): O=C(NC1CCCC1)c1cc(-c2cccs2)on1
InChIKey: INCLMAFIIPBCRL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 262.33, ALogP 3.08, HBA 4, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): Cc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)no1
InChIKey: ZSSNHLJWIDWUJU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 287.34, ALogP 3.05, HBA 5, HBD 1, PSA 78.92, QED 0.92
Compound (SMILES): O=C(NC1CCCCC1)c1cc(-c2cccs2)on1
InChIKey: FWDRXAVMCPEUSP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 276.36, ALogP 3.47, HBA 4, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XMAUFHMAAVTODF-STQMWFEESA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 74500 nM (pChEMBL 4.130000114440918)
Descriptors: MW 302.33, ALogP 0.09, HBA 4, HBD 4, PSA 121.1, QED 0.58
Compound (SMILES): O=C(N[C@@H](CO)C(=O)O)OCc1ccccc1
InChIKey: GNIDSOFZAKMQAO-VIFPVBQESA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat recombinant NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by LC/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.23, ALogP 0.36, HBA 4, HBD 3, PSA 95.86, QED 0.69
Compound (SMILES): COc1cc(O)ccc1C1Nc2ccccc2-n2c(-c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3c21
InChIKey: XCSCDMBWQTYTPW-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human CFTR expressed in rat FRT cells coexpressing halide indicator YFP-H148Q assessed as inhibition of halide influx preincubated for 15 mins by FLIPR assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 480.52, ALogP 3.92, HBA 8, HBD 2, PSA 90.42, QED 0.41
Compound (SMILES): Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2NC3c2ccc(O)cc2)c1
InChIKey: VXAQEWSAMTUREA-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human CFTR expressed in rat FRT cells coexpressing halide indicator YFP-H148Q assessed as inhibition of halide influx preincubated for 15 mins by FLIPR assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 464.53, ALogP 4.22, HBA 7, HBD 2, PSA 81.19, QED 0.41
Compound (SMILES): COc1cccc(C2Nc3ccccc3-n3c(-c4cccc(C)c4)c4c(=O)n(C)c(=O)n(C)c4c32)c1
InChIKey: MVNNHEJWNDDZSQ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human CFTR expressed in rat FRT cells coexpressing halide indicator YFP-H148Q assessed as inhibition of halide influx preincubated for 15 mins by FLIPR assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 478.55, ALogP 4.53, HBA 7, HBD 1, PSA 70.19, QED 0.41
Compound (SMILES): COc1cccc(C2Nc3ccccc3-n3c(-c4ccccc4F)c4c(=O)n(C)c(=O)n(C)c4c32)c1
InChIKey: ZWWBJQZSQMIKLM-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human CFTR expressed in rat FRT cells coexpressing halide indicator YFP-H148Q assessed as inhibition of halide influx preincubated for 15 mins by FLIPR assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 482.52, ALogP 4.36, HBA 7, HBD 1, PSA 70.19, QED 0.42