lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccccc21
InChIKey: BCGWQEUPMDMJNV-UHFFFAOYSA-N
Target: Pleiotropic ABC efflux transporter of multiple drugs (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P33302
Assay: Inhibition of Pdr5p-mediated rhodamine 6G transport in Saccharomyces cerevisiae MKPDR5h plasma membrane by spectrofluorometric assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 280.42, ALogP 3.88, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: NDDAHWYSQHTHNT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant full length CA2 by stopped-flow CO2 hydration method
Measurement: Ki = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 365.84, ALogP 2.08, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
InChIKey: QORLMYYHZLDYOR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 319.75, ALogP 2.29, HBA 5, HBD 0, PSA 64.43, QED 0.8
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2
InChIKey: OFBIFZUFASYYRE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 303.29, ALogP 1.77, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
InChIKey: GXPHKUHSUJUWKP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: DRUGMATRIX: Adenosine A3 radioligand binding (ligand: AB-MECA)
Measurement: IC50 = 5208 nM (pChEMBL 5.28000020980835)
Descriptors: MW 441.55, ALogP 4.37, HBA 6, HBD 2, PSA 84.86, QED 0.72
Compound (SMILES): Clc1ccc(C2CC3CCC2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Functional potency for Nicotinic acetylcholine receptor alpha-7 (rat brain)
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(O)cccc2C1
InChIKey: MDBWEQVKJDMEMK-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human cloned dopamine D2 receptor expressed in CHO cells by [35S]GTP gammaS binding assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Cc1cc(O)nc2cc(O)ccc12
InChIKey: MYEVEFULPUKTSZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 175.19, ALogP 1.95, HBA 3, HBD 2, PSA 53.35, QED 0.64
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(N)C(O)C(C)O1
InChIKey: AOJJSUZBOXZQNB-SNFLSGHGSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): c1ccc2c(c1)cc1n2CCNC1
InChIKey: AEIDURNZWCNQIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOB from human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 172.23, ALogP 1.74, HBA 2, HBD 1, PSA 16.96, QED 0.64
Compound (SMILES): COc1ccc2cc3n(c2c1)CCNC3
InChIKey: TXOXRFRYYDBUAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOB from human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 202.26, ALogP 1.75, HBA 3, HBD 1, PSA 26.19, QED 0.76
Compound (SMILES): COc1ccc2c(c1)cc1n2CCNC1
InChIKey: OCHMVUBCWNSWJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOB from human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 202.26, ALogP 1.75, HBA 3, HBD 1, PSA 26.19, QED 0.76
Compound (SMILES): c1ccc2c(c1)nc1n2CCNC1
InChIKey: CVGPZQMGLKRVJV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOB from human 5-hydroxytryptamine 2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 173.22, ALogP 1.14, HBA 3, HBD 1, PSA 29.85, QED 0.65
Compound (SMILES): c1ccc2oc(C3=NCCN3)cc2c1
InChIKey: YTJOHEUHUVBKSB-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Inhibition of 3 nM [3H]clonidine binding to rat kidney membrane imidazoline receptor I-1 in presence of rauwolscine
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 186.21, ALogP 1.78, HBA 3, HBD 1, PSA 37.53, QED 0.74
Compound (SMILES): CCC1CCNc2cc3oc(=O)cc(C(F)(F)F)c3cc21
InChIKey: FVNZFSAGJPHSHT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against human androgen receptor using cotransfection assay in CV-1 cells; Not active.
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 297.28, ALogP 4.12, HBA 3, HBD 1, PSA 42.24, QED 0.81
Compound (SMILES): CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: LKJPYSCBVHEWIU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against human androgen receptor (hAR) expressed in CV-1 cells
Measurement: EC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 430.38, ALogP 2.88, HBA 5, HBD 2, PSA 107.26, QED 0.56
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: AAOVKJBEBIDNHE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity to human alpha1beta2gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 284.75, ALogP 3.15, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(N=[N+]=[N-])ccc1-2
InChIKey: CFSOJZTUTOQNIA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 326.32, ALogP 2.58, HBA 6, HBD 0, PSA 113.19, QED 0.37
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(N=[N+]=[N-])cc2C1=O
InChIKey: ORJZGDWYWRKAAI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 5.66 nM (pChEMBL 8.25)
Descriptors: MW 354.37, ALogP 3.36, HBA 6, HBD 0, PSA 113.19, QED 0.36
Compound (SMILES): CCC1CCN=C(N)C1
InChIKey: CTTYZHUIOUHYSM-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: inhibition of human endothelial constitutive Endothelial nitric oxide synthase (heNOS)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 126.2, ALogP 1.16, HBA 2, HBD 1, PSA 38.38, QED 0.56
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2ccccc2S(N)(=O)=O)cc1
InChIKey: MTYAYRDXCSXATC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 327.39, ALogP 0.72, HBA 5, HBD 3, PSA 132.35, QED 0.71
Compound (SMILES): COCCc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: IUBSYMUCCVWXPE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Beta-2 adrenergic receptor antagonistic activity on guinea pig tracheal chains
Measurement: Kd = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 267.37, ALogP 1.61, HBA 4, HBD 2, PSA 50.72, QED 0.71
Compound (SMILES): CCC1CCc2cc3c(C(F)(F)F)cc(=O)oc3cc2N1
InChIKey: YNKWXKPDLGJQBC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against human androgen receptor using cotransfection assay in CV-1 cells; Not active.
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 297.28, ALogP 3.95, HBA 3, HBD 1, PSA 42.24, QED 0.81
Compound (SMILES): CC1(C)CCc2cc3c(C(F)(F)F)cc(=O)oc3cc2N1
InChIKey: XCAOBUOTWGIJFB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against human androgen receptor using cotransfection assay in CV-1 cells; Not active.
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 297.28, ALogP 3.95, HBA 3, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cccc2ccccc12
InChIKey: ZFIFHAKCBWOSRN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 207.25, ALogP 1.49, HBA 2, HBD 1, PSA 60.16, QED 0.77
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2o1)NCCC3
InChIKey: XJDJBMLMMBPNGL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against human androgen receptor using cotransfection assay in CV-1 cells; Not active.
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 269.22, ALogP 3.17, HBA 3, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: FXNSVEQMUYPYJS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 200.26, ALogP -0.16, HBA 3, HBD 2, PSA 86.18, QED 0.71
Compound (SMILES): CN1CCCCC1=N
InChIKey: SPUOAGXTYHGYSF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human Neuronal nitric oxide synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 112.18, ALogP 1.08, HBA 1, HBD 1, PSA 27.09, QED 0.5
Compound (SMILES): NC1=NC(CC2CCCCC2)CCC1
InChIKey: GFAXMTCFGXNOQD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human Neuronal nitric oxide synthase
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 194.32, ALogP 2.87, HBA 2, HBD 1, PSA 38.38, QED 0.72
Compound (SMILES): NC1=NC(Cc2ccccc2)CCC1
InChIKey: SGCVJGBIFFHASJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: inhibition of human endothelial constitutive Endothelial nitric oxide synthase (heNOS)
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 188.27, ALogP 2.14, HBA 2, HBD 1, PSA 38.38, QED 0.76
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2o1)NCCC3C(F)(F)F
InChIKey: NRQQDFFSJPVQFQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against human androgen receptor using cotransfection assay in CV-1 cells; Not active.
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 337.22, ALogP 4.27, HBA 3, HBD 1, PSA 42.24, QED 0.58
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2o1)NCCC3C(F)(F)C(F)(F)F
InChIKey: YRBHIOJIJNNVRF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against human androgen receptor using cotransfection assay in CV-1 cells; Not active.
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 387.23, ALogP 4.91, HBA 3, HBD 1, PSA 42.24, QED 0.56
Compound (SMILES): CN1Cc2c(C(=O)OCC3CC3)ncn2-c2ccc(Cl)cc2C1=O
InChIKey: DRCWBQAOFNLXIV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 345.79, ALogP 2.68, HBA 5, HBD 0, PSA 64.43, QED 0.8
Compound (SMILES): C=CCc1ccccc1OCC(O)CNC(C)C
InChIKey: PAZJSJFMUHDSTF-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was tested for inhibition of [3H]dihydroalprenolol radioligand binding to Beta-1 adrenergic receptor in dog heart.
Measurement: IC50 = 4.88 nM (pChEMBL 8.3100004196167)
Descriptors: MW 249.35, ALogP 2.15, HBA 3, HBD 2, PSA 41.49, QED 0.69
Compound (SMILES): CC1=CC(C)(C)Nc2cc3oc(=O)cc(C(F)(F)F)c3cc21
InChIKey: NMPSQLMXBXAXQZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: In vitro antagonistic activity against human glucocorticoid receptor (hGR); not active
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.29, ALogP 4.42, HBA 3, HBD 1, PSA 42.24, QED 0.73
Compound (SMILES): CCC1CCN(C)c2cc3oc(=O)cc(C(F)(F)F)c3cc21
InChIKey: UJFDYZLNPGPIRM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against human androgen receptor using cotransfection assay in CV-1 cells; Not active.
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 311.3, ALogP 4.15, HBA 3, HBD 0, PSA 33.45, QED 0.74
Compound (SMILES): CCCC1CCNc2cc3oc(=O)cc(C(F)(F)F)c3cc21
InChIKey: VTRALRXIBUAIMP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against human androgen receptor using cotransfection assay in CV-1 cells; Not active.
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 311.3, ALogP 4.51, HBA 3, HBD 1, PSA 42.24, QED 0.83
Compound (SMILES): COc1ccc(OC)c(C[C@@H](C)N)c1
InChIKey: LATVFYDIBMDBSY-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity at cloned rat 5-hydroxytryptamine 2C receptor using [3H]DOI as radioligand
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 195.26, ALogP 1.59, HBA 3, HBD 1, PSA 44.48, QED 0.79
Compound (SMILES): C[C@H](N)Cc1c2ccoc2c(C(F)(F)F)c2ccoc12.Cl
InChIKey: OOIFSTYDVQDIPJ-FJXQXJEOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity at cloned rat 5-hydroxytryptamine 2C receptor using [3H]DOI as radioligand
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 283.25, ALogP 4.09, HBA 3, HBD 1, PSA 52.3, QED 0.77
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1
InChIKey: AKJHMTWEGVYYSE-FXILSDISSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity for retinoic acid receptor RAR alpha
Measurement: Ki > 2200 nM (pChEMBL 5.6579999923706055)
Descriptors: MW 391.56, ALogP 6.86, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: RGLYKWWBQGJZGM-ISLYRVAYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.36, ALogP 4.83, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): CCC1Nc2cc3oc(=O)cc(C(F)(F)F)c3cc2CC1C
InChIKey: GTZWEKOQKQIWQD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against human androgen receptor using cotransfection assay in CV-1 cells; Not active.
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 311.3, ALogP 4.19, HBA 3, HBD 1, PSA 42.24, QED 0.8
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N)c3ccccc3)[C@H]2SC1
InChIKey: ZAIPMKNFIOOWCQ-HUFXEGEASA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 347.4, ALogP 0.44, HBA 5, HBD 3, PSA 112.73, QED 0.68
Compound (SMILES): Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: QOAXQANKSMHFKJ-UHFFFAOYSA-N
Target: Carbonate dehydratase (SINGLE PROTEIN), Sulfurihydrogenibium sp. (strain YO3AOP1)
UniProt: B2V8E3
Assay: Inhibition of recombinant Sulfurihydrogenibium yellowstonense YO3AOP1 carbonic anhydrase by stopped flow CO2 hydrase assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 265.3, ALogP 0.45, HBA 6, HBD 3, PSA 123.99, QED 0.74
Compound (SMILES): CNC1(C)C2CCC(C2)C1(C)C
InChIKey: IMYZQPCYWPFTAG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta2
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 167.3, ALogP 2.42, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O
InChIKey: IHJCXVZDYSXXFT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 285.73, ALogP -0.78, HBA 5, HBD 3, PSA 146.34, QED 0.61
Compound (SMILES): NS(=O)(=O)c1nc2ccc(O)cc2s1
InChIKey: NOOBQTYVTDBXTL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme IX, by CO2 hydrase assay method.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 230.27, ALogP 0.65, HBA 5, HBD 2, PSA 93.28, QED 0.75
Compound (SMILES): C[N+](C)(C)CCOC(N)=O.[Cl-]
InChIKey: AIXAANGOTKPUOY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Activation of M3-ACh receptor-FLASH/CFP expressed in HEK293 cells assessed as FRET signal
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 147.2, ALogP -0.21, HBA 2, HBD 1, PSA 52.32, QED 0.56
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccsc2C1=O
InChIKey: ZIGMMUKDYCABPW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.39, ALogP 2.47, HBA 6, HBD 0, PSA 64.43, QED 0.76
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(N=C=S)cc2C1=O
InChIKey: UYPWOMKFYXODIW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 370.43, ALogP 3.15, HBA 7, HBD 0, PSA 76.79, QED 0.46
Compound (SMILES): O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
InChIKey: CXOFVDLJLONNDW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 252.27, ALogP 1.77, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: QFJCIRLUMZQUOT-HPLJOQBZSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 914.19, ALogP 6.18, HBA 13, HBD 3, PSA 195.43, QED 0.16
Compound (SMILES): C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: QJJXYPPXXYFBGM-LFZNUXCKSA-N
Target: Protein phosphatase 3 catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q08209
Assay: Inhibitory activity against Calcineurin (CaN phosphatase)
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 804.03, ALogP 4.64, HBA 12, HBD 3, PSA 178.36, QED 0.18
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1
InChIKey: OQAHHWOPVDDWHD-INIZCTEOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: The compound was tested for binding affinity against rotamase
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 360.45, ALogP 2.55, HBA 5, HBD 0, PSA 76.57, QED 0.4
Compound (SMILES): Nc1ccc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WODATDPNMUWSHD-UHFFFAOYSA-N
Target: Carbonate dehydratase (SINGLE PROTEIN), Sulfurihydrogenibium sp. (strain YO3AOP1)
UniProt: B2V8E3
Assay: Inhibition of recombinant Sulfurihydrogenibium yellowstonense YO3AOP1 carbonic anhydrase by stopped flow CO2 hydrase assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 355.44, ALogP 0.44, HBA 5, HBD 3, PSA 132.35, QED 0.65
Compound (SMILES): Nc1ccc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HHCXOFYGBAPOJR-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Ki value against human carbonic anhydrase VII
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 341.41, ALogP 0.39, HBA 5, HBD 3, PSA 132.35, QED 0.68
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: GCQZFVAHUZIDRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human Carbonic anhydrase1 using CO2 as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 327.39, ALogP 0.72, HBA 5, HBD 3, PSA 132.35, QED 0.71
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: BDLSLORLEPSOGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 335.39, ALogP -0.43, HBA 8, HBD 3, PSA 158.13, QED 0.64
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc([N+](=O)[O-])cc2C1=O
InChIKey: RELKUIIVWKRWEL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 358.35, ALogP 2.32, HBA 7, HBD 0, PSA 107.57, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: UCAGLBKTLXCODC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 201.2, ALogP 0.03, HBA 3, HBD 2, PSA 97.46, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCO)cc1
InChIKey: RYKHXKKLCRPAJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human wild type carbonic anhydrase 2 Asn67Ile mutant expressed in Escherichia coli after 15 mins preincubation by stopped flow CO2 hydration assay
Measurement: Ki = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 201.25, ALogP -0.13, HBA 3, HBD 2, PSA 80.39, QED 0.71
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(I)cc2C1=O
InChIKey: YVPJMZCJVHJOFG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 439.25, ALogP 3.02, HBA 5, HBD 0, PSA 64.43, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(CO)cc1
InChIKey: UULCVOIRJRJPQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 187.22, ALogP -0.17, HBA 3, HBD 2, PSA 80.39, QED 0.67
Compound (SMILES): N=C1CCCCN1
InChIKey: DHGUMNJVFYRSIG-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human Endothelial nitric oxide synthase
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 98.15, ALogP 0.74, HBA 1, HBD 2, PSA 35.88, QED 0.46
Compound (SMILES): CN(N=O)c1cc(O)ccc1O
InChIKey: HCJOLYFWJWJPTJ-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 168.15, ALogP 1.22, HBA 4, HBD 2, PSA 73.13, QED 0.4
Compound (SMILES): Nc1ccccc1S(N)(=O)=O
InChIKey: YAZSBRQTAHVVGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme IX, by CO2 hydrase assay method.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 172.21, ALogP -0.08, HBA 3, HBD 2, PSA 86.18, QED 0.58
Compound (SMILES): Cn1nc(S(N)(=O)=O)sc1=N
InChIKey: BWSMJWLWXNCHHP-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibitory activity against human recombinant mitochondrial isozyme CA VA
Measurement: Ki = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 194.24, ALogP -1.39, HBA 6, HBD 2, PSA 101.83, QED 0.57
Compound (SMILES): Nc1nnc(S(N)(=O)=O)s1
InChIKey: VGMVBPQOACUDRU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human wild type carbonic anhydrase 2 Asn67Ile mutant expressed in Escherichia coli after 15 mins preincubation by stopped flow CO2 hydration assay
Measurement: Ki = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 180.21, ALogP -1.23, HBA 6, HBD 2, PSA 111.96, QED 0.56
Compound (SMILES): Nc1cccc(S(N)(=O)=O)c1
InChIKey: JPVKCHIPRSQDKL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 172.21, ALogP -0.08, HBA 3, HBD 2, PSA 86.18, QED 0.58
Compound (SMILES): NC1=Nc2ccccc2CC1
InChIKey: RREBANHDFAXBEZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human Endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 146.19, ALogP 1.62, HBA 2, HBD 1, PSA 38.38, QED 0.59
Compound (SMILES): CCCC1CCN=C(N)C1
InChIKey: MEFVVPMWEUFYGI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human Neuronal nitric oxide synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 140.23, ALogP 1.55, HBA 2, HBD 1, PSA 38.38, QED 0.62
Compound (SMILES): CC1CCCC(N)=N1
InChIKey: UTJJCBMDCZDYKT-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: inhibition of human endothelial constitutive Endothelial nitric oxide synthase (heNOS)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 112.18, ALogP 0.92, HBA 2, HBD 1, PSA 38.38, QED 0.5
Compound (SMILES): Nc1ccc(S(N)(=O)=O)cc1I
InChIKey: HCODCRHNVCTCTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme I (hCA I, cytosolic form).
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 298.11, ALogP 0.52, HBA 3, HBD 2, PSA 86.18, QED 0.59
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
InChIKey: GDLIGKIOYRNHDA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of accumulation of [14C]5-HT (5-HT) in mouse brain slices
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 314.86, ALogP 4.53, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): C[C@@H](N)Cc1c2ccoc2c(C(F)(F)F)c2ccoc12.Cl
InChIKey: OOIFSTYDVQDIPJ-OGFXRTJISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity at cloned rat 5-hydroxytryptamine 2C receptor using [3H]DOI as radioligand
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 283.25, ALogP 4.09, HBA 3, HBD 1, PSA 52.3, QED 0.77
Compound (SMILES): C[C@H](N)Cc1c2ccoc2c(Br)c2ccoc12.Cl
InChIKey: YDIDKNSMQNPNFC-FJXQXJEOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity at cloned rat 5-hydroxytryptamine 2C receptor using [3H]DOI as radioligand
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 294.15, ALogP 3.83, HBA 3, HBD 1, PSA 52.3, QED 0.78
Compound (SMILES): C[C@@H](N)Cc1c2ccoc2c(Br)c2ccoc12.Cl
InChIKey: YDIDKNSMQNPNFC-OGFXRTJISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity at cloned rat 5-hydroxytryptamine 2C receptor using [3H]DOI as radioligand
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 294.15, ALogP 3.83, HBA 3, HBD 1, PSA 52.3, QED 0.78
Compound (SMILES): CC1CC(N)=NC(C)C1
InChIKey: RRCBYANJUIVMJX-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: inhibition of human endothelial constitutive Endothelial nitric oxide synthase (heNOS)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 126.2, ALogP 1.16, HBA 2, HBD 1, PSA 38.38, QED 0.52
Compound (SMILES): CCCCCCCCC#Cc1ccc2c(c1OC)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C
InChIKey: DLMIREIQJNSNMF-URXFXBBRSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Binding affinity for protein kinase C delta
Measurement: Ki = 91.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 428.62, ALogP 4.29, HBA 4, HBD 2, PSA 61.8, QED 0.45
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2ccccc2N1C
InChIKey: OBEJTRHPRSRHSZ-JSGCOSHPSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]- PDBu from recombinant PKC alpha expressed in baculovirus
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 262.35, ALogP 1.18, HBA 3, HBD 2, PSA 52.57, QED 0.84
Compound (SMILES): COC(=O)C1=CCCN(C)C1
InChIKey: HJJPJSXJAXAIPN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Ability to displace [3H]oxotremorine from Muscarinic acetylcholine receptor M1 expressed in CHO cells.
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 155.2, ALogP 0.42, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): CCOC(=O)c1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: KOIZYLPTQAKUHQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 289.34, ALogP 1.05, HBA 7, HBD 2, PSA 106.3, QED 0.81
Compound (SMILES): Nc1nc(N)c2cc(S(=O)(=O)c3ccc4ccccc4c3)ccc2n1
InChIKey: GBVQWZXJDIIUCC-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 350.4, ALogP 2.78, HBA 6, HBD 2, PSA 111.96, QED 0.57
Compound (SMILES): CCC1CC(C)c2cc3c(C(F)(F)F)cc(=O)oc3cc2N1
InChIKey: OEPZGYKIBZAXIN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against human androgen receptor using cotransfection assay in CV-1 cells; Not active.
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 311.3, ALogP 4.51, HBA 3, HBD 1, PSA 42.24, QED 0.79
Compound (SMILES): CC1CCNc2cc3oc(=O)cc(C(F)(F)F)c3cc21
InChIKey: XFVHCXVBLVMUSO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against human androgen receptor using cotransfection assay in CV-1 cells; Not active.
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 283.25, ALogP 3.73, HBA 3, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(C(F)(F)F)cc1
InChIKey: ROTRAHDYGVFVQU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 285.27, ALogP 1.89, HBA 5, HBD 2, PSA 80, QED 0.83
Compound (SMILES): Cc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: VODVTOKGXQMTDK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 231.3, ALogP 1.18, HBA 5, HBD 2, PSA 80, QED 0.76
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(Cl)cc2C1=O
InChIKey: NLEQOPYBIKKOPK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 347.8, ALogP 3.07, HBA 5, HBD 0, PSA 64.43, QED 0.74
Compound (SMILES): Cc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
InChIKey: IVICPTLSOMKNRU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 67608.3 nM (pChEMBL 4.170000076293945)
Descriptors: MW 231.3, ALogP 1.18, HBA 5, HBD 2, PSA 80, QED 0.76
Compound (SMILES): C[C@@H](N)Cc1c2c(c(Br)c3c1OCC3)OCC2.Cl
InChIKey: OOXVNBHFUWKZMY-OGFXRTJISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity at cloned rat 5-hydroxytryptamine 2C receptor using [3H]DOI as radioligand
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 298.18, ALogP 2.21, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): C[C@H](N)Cc1c2ccoc2cc2ccoc12.Cl
InChIKey: NEXBRZPFGXOCSI-QRPNPIFTSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity at cloned rat 5-hydroxytryptamine 2C receptor using [3H]DOI as radioligand
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 215.25, ALogP 3.07, HBA 3, HBD 1, PSA 52.3, QED 0.71
Compound (SMILES): C[C@@H](N)Cc1c2c(c(C(F)(F)F)c3c1OCC3)OCC2.Cl
InChIKey: DHIOYGIRMDZYNH-OGFXRTJISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity at cloned rat 5-hydroxytryptamine 2C receptor using [3H]DOI as radioligand
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 287.28, ALogP 2.46, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): CCCCCCCCC#Cc1ccc2c(c1)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C
InChIKey: KDIRIFZBLUSLJU-UPVQGACJSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Displacement of [3H]- PDBu from recombinant PKC beta expressed in baculovirus
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 398.59, ALogP 4.28, HBA 3, HBD 2, PSA 52.57, QED 0.51
Compound (SMILES): CCC1CC(CC)c2cc3c(C(F)(F)F)cc(=O)oc3cc2N1
InChIKey: FWJAPKPHDLQMKB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against human androgen receptor using cotransfection assay in CV-1 cells; Not active.
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 325.33, ALogP 4.9, HBA 3, HBD 1, PSA 42.24, QED 0.8
Compound (SMILES): COc1c2occc2cc2ccc(=O)oc12
InChIKey: QXKHYNVANLEOEG-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Activation of mushroom tyrosinase using L-tyrosine as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by ELISA
Measurement: EC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 216.19, ALogP 2.55, HBA 4, HBD 0, PSA 52.58, QED 0.59
Compound (SMILES): COc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: IANXQZFGCPHWLQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 247.3, ALogP 0.88, HBA 6, HBD 2, PSA 89.23, QED 0.81
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(OCc2ccc(Cl)c(Cl)c2)c1
InChIKey: KLTBXEYFWQXDEU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 392.29, ALogP 3.76, HBA 6, HBD 2, PSA 89.23, QED 0.83
Compound (SMILES): NS(=O)(=O)c1cccc2cccnc12
InChIKey: ZTYZEUXZHGOXRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 208.24, ALogP 0.88, HBA 3, HBD 1, PSA 73.05, QED 0.76
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(OCCCCOc2cccc(C(F)(F)F)c2)c1
InChIKey: MMMVJJCCSPZNKF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 449.48, ALogP 4.13, HBA 7, HBD 2, PSA 98.46, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1
InChIKey: GJQPMPFPNINLKP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition constant against human carbonic anhydrase XII
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 305.16, ALogP 0.29, HBA 4, HBD 2, PSA 120.32, QED 0.82
Compound (SMILES): COc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
InChIKey: KLCSZLKQTXQCTD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR assessed as NADP formation
Measurement: IC50 = 89100 nM (pChEMBL 4.050000190734863)
Descriptors: MW 247.3, ALogP 0.88, HBA 6, HBD 2, PSA 89.23, QED 0.81
Compound (SMILES): C[C@H](N)Cc1c2c(c(Br)c3c1OCC3)OCC2.Cl
InChIKey: OOXVNBHFUWKZMY-FJXQXJEOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity at cloned rat 5-hydroxytryptamine 2C receptor using [3H]DOI as radioligand
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 298.18, ALogP 2.21, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): COc1cc(C(F)(F)F)c(OC)cc1CC(C)N
InChIKey: WPGOTSORDNBMHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity at cloned rat 5-hydroxytryptamine 2C receptor using [3H]DOI as radioligand
Measurement: Ki = 3.78 nM (pChEMBL 8.420000076293945)
Descriptors: MW 263.26, ALogP 2.61, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): COc1cc(CC(C)N)c(OC)cc1Br
InChIKey: FXMWUTGUCAKGQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from A9 cells stably expressing rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 274.16, ALogP 2.36, HBA 3, HBD 1, PSA 44.48, QED 0.92
Compound (SMILES): NC1=NC(C(F)(F)F)CCC1
InChIKey: RZKJKWXGHDDBCK-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: inhibition of human endothelial constitutive Endothelial nitric oxide synthase (heNOS)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 166.15, ALogP 1.46, HBA 2, HBD 1, PSA 38.38, QED 0.58
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(C#N)c1
InChIKey: NCLZDLNUFXETQQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 242.29, ALogP 0.74, HBA 6, HBD 2, PSA 103.79, QED 0.76
Compound (SMILES): CCOc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: OUZWUKMCLIBBOG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human recombinant carbonic anhydrase IX catalytic domain
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 258.32, ALogP 1.34, HBA 5, HBD 1, PSA 82.28, QED 0.9
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(Br)cc2C1=O
InChIKey: IXGIOXIKQZCZIK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 392.25, ALogP 3.18, HBA 5, HBD 0, PSA 64.43, QED 0.7
Compound (SMILES): Nc1ccc(S(N)(=O)=O)cc1Br
InChIKey: KQEVQYJWCZRLTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme I (hCA I, cytosolic form).
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 251.1, ALogP 0.68, HBA 3, HBD 2, PSA 86.18, QED 0.72
Compound (SMILES): Nc1ccc(S(N)(=O)=O)cc1F
InChIKey: HVFBADWBKHAPKV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 190.2, ALogP 0.06, HBA 3, HBD 2, PSA 86.18, QED 0.61
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1
InChIKey: AOJJSUZBOXZQNB-VTZDEGQISA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C
InChIKey: FLOSMHQXBMRNHR-QPJJXVBHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 236.28, ALogP -1.42, HBA 6, HBD 1, PSA 107.41, QED 0.64
Compound (SMILES): CC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: BZKPWHYZMXOIDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of esterase-activity of CA1 from human erythrocytes by spectrophotometry
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 222.25, ALogP -0.86, HBA 6, HBD 2, PSA 115.04, QED 0.63
Compound (SMILES): CC1(C)CCN=C(N)C1
InChIKey: XVBNDSQIBBHCMM-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: inhibition of human endothelial constitutive Endothelial nitric oxide synthase (heNOS)
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 126.2, ALogP 1.16, HBA 2, HBD 1, PSA 38.38, QED 0.52
Compound (SMILES): Nc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1S(N)(=O)=O
InChIKey: KRVABEGPNKGLOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 319.29, ALogP -0.42, HBA 5, HBD 3, PSA 146.34, QED 0.63
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(F)cc1
InChIKey: IFLSKJWEERCMHE-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant (Ki mut) against A16V+S108T Mutant DHFRs of Plasmodium falciparum
Measurement: Ki = 1633 nM (pChEMBL 5.789999961853027)
Descriptors: MW 235.27, ALogP 1.01, HBA 5, HBD 2, PSA 80, QED 0.76
Compound (SMILES): CCCC1CCCC(N)=N1
InChIKey: CISAVHFVACXGDG-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: inhibition of human endothelial constitutive Endothelial nitric oxide synthase (heNOS)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 140.23, ALogP 1.7, HBA 2, HBD 1, PSA 38.38, QED 0.62
Compound (SMILES): CNC1=NCCCC1
InChIKey: COYBWDBKVQRBJX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human Neuronal nitric oxide synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 112.18, ALogP 0.79, HBA 2, HBD 1, PSA 24.39, QED 0.49
Compound (SMILES): CCCCc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
InChIKey: PCJOVXVEEYNISX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 273.38, ALogP 2.21, HBA 5, HBD 2, PSA 80, QED 0.88
Compound (SMILES): NC1=NC(C2CCCCC2)CCC1
InChIKey: IWONLBSAXYOQRL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human Neuronal nitric oxide synthase
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 180.29, ALogP 2.48, HBA 2, HBD 1, PSA 38.38, QED 0.66
Compound (SMILES): NC1=NCCC(C(F)(F)F)C1
InChIKey: HTZZMLFQUNRRMS-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: inhibition of human endothelial constitutive Endothelial nitric oxide synthase (heNOS)
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 166.15, ALogP 1.32, HBA 2, HBD 1, PSA 38.38, QED 0.58