lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCc1ccc([N+](=O)[O-])cc1)c1cc2ccccc2cc1O
InChIKey: QBANLACWAGKATG-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P28857
Assay: Inhibitory activity against Human Cytomegalovirus (HCMV) polymerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.35, ALogP 3.43, HBA 4, HBD 2, PSA 92.47, QED 0.55
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cc2ccccc2cc1O
InChIKey: GWSNJEKRMFRDKR-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P28857
Assay: Inhibitory activity against Human Cytomegalovirus (HCMV) polymerase
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 311.77, ALogP 4.13, HBA 2, HBD 2, PSA 49.33, QED 0.76
Compound (SMILES): O=C(Nc1cccnc1)c1cc2ccccc2cc1O
InChIKey: FZFMNHRTFSTARO-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P28857
Assay: Inhibitory activity against Human Cytomegalovirus (HCMV) polymerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.28, ALogP 3.19, HBA 3, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): CN(C)C(=O)CC1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1C(=O)c1ccc(C2=NCCN2C)cc1
InChIKey: ZNSSDWNRJIFALT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 588.16, ALogP 3.24, HBA 7, HBD 0, PSA 93.6, QED 0.44
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NC[C@H](NC(=O)OCCc3ccccc3)C(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: VJFOMDALOUEOTK-PTTASYIOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 481.51, ALogP 1.39, HBA 7, HBD 5, PSA 176.19, QED 0.24
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)C1C[C@@H](O)CN1C(=O)c1[nH]nc2ccccc12
InChIKey: GESFNPXBWQVSPL-NQXVELOOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 525.61, ALogP 2.52, HBA 5, HBD 3, PSA 118.63, QED 0.33
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)C1C[C@@H](O)CN1C(=O)c1cn(CC(=O)O)c2ccccc12
InChIKey: TXXNSTABQIKRFV-MPXLCVCVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane
Measurement: IC50 = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 582.66, ALogP 2.69, HBA 6, HBD 3, PSA 132.18, QED 0.26
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1cnc2ccc(Cl)cc2c1-c1ccccc1
InChIKey: VYYASLPBWNMLET-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in rat microsomes
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 391.83, ALogP 6.34, HBA 2, HBD 2, PSA 54.02, QED 0.43
Compound (SMILES): CCOC(=O)CN1CCN(c2nc3ccsc3n3cccc23)CC1
InChIKey: PQWUNHKJEXFYJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 344.44, ALogP 2.23, HBA 7, HBD 0, PSA 50.08, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cnc2ccc(Cl)cc2c1-c1ccccc1
InChIKey: JRRRUQCJNLFGTM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in rat microsomes
Measurement: IC50 = 1296 nM (pChEMBL 5.889999866485596)
Descriptors: MW 408.29, ALogP 6.85, HBA 2, HBD 2, PSA 54.02, QED 0.39
Compound (SMILES): CC1=C(CC(=O)N(C)O)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1
InChIKey: VMZZQBZRUKKLQF-ZDLGFXPLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in intact RBL-1 cell line
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 385.46, ALogP 4.13, HBA 3, HBD 1, PSA 63.6, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)C(CCS(C)(=O)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(O)CC(C)C(=O)NC(C(=O)NCc1ccccc1)C(C)C
InChIKey: ZPHIGADCEJRCRP-SIGMNKRFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity for human brain memapsin 2 beta-Secretase (BACE)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 754, ALogP 2.83, HBA 9, HBD 6, PSA 209.1, QED 0.12
Compound (SMILES): CSCCC(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(C)C(=O)NC(C(=O)NCc1ccccc1)C(C)C
InChIKey: OTAKXFOXYSLTCG-SIGMNKRFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity for human brain memapsin 2 beta-Secretase (BACE)
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 722.01, ALogP 4.15, HBA 8, HBD 6, PSA 174.96, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)C(CS(C)(=O)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(O)CC(C)C(=O)NC(C(=O)NCc1ccccc1)C(C)C
InChIKey: HQRXSCRNSOFDNU-PBMXFAJYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity for human brain memapsin 2 beta-Secretase (BACE)
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 739.98, ALogP 2.44, HBA 9, HBD 6, PSA 209.1, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)C(CC(N)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(O)CC(C)C(=O)NC(C(=O)NCc1ccccc1)C(C)C
InChIKey: VBXFKHHFSHCRHR-DVGSSWORSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity for human brain memapsin 2 beta-Secretase (BACE)
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 704.91, ALogP 2.27, HBA 8, HBD 7, PSA 218.05, QED 0.11
Compound (SMILES): CN1C(=O)CN=C(c2ccc(Cl)cc2)c2cc(I)ccc21
InChIKey: IBFFEPIOPMQPGM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity for peripheral benzodiazepine receptor of rat kidney
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 410.64, ALogP 3.76, HBA 2, HBD 0, PSA 32.67, QED 0.66
Compound (SMILES): CCCCOC(=O)N[C@H](CCNC(=O)CC1CC(CC2CCNCC2)=NO1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: JVDRJHNRDCRCNE-KOUJAAPTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 426.51, ALogP 1.4, HBA 7, HBD 4, PSA 138.35, QED 0.35
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)CC1CC(CC2CCNCC2)=NO1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: IYGZVOLPXIAYLJ-UFUZRDLVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 412.49, ALogP 1.01, HBA 7, HBD 4, PSA 138.35, QED 0.37
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1c(F)cc(F)cc1-3
InChIKey: IXAZIQYAFRPNHY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration for antagonistic activity towards human progesterone in CV-1 cells
Measurement: EC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 313.35, ALogP 5.13, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)CC1CC(C2CCNCC2)=NO1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: NVCYAEXASFVTFD-LDCKTULKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 398.46, ALogP 0.62, HBA 7, HBD 4, PSA 138.35, QED 0.4
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N[C@@H](CC(=O)O)C(=O)NCC34CC5CC(CC(C5)C3)C4)C2)cc1.O=C(O)C(F)(F)F
InChIKey: QSJHPPJVPGHAHZ-SOOFLEIESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 509.61, ALogP 2.15, HBA 6, HBD 5, PSA 166.96, QED 0.24
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N[C@@H](CC(=O)O)C(=O)N3CCSCC3)C2)cc1.O=C(O)C(F)(F)F
InChIKey: DGDQTMNGTWESDI-OIBOYYEISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 447.52, ALogP 0.39, HBA 7, HBD 4, PSA 158.17, QED 0.33
Compound (SMILES): c1ccc(N2CCN(c3nc4ccsc4n4cccc34)CC2)cc1
InChIKey: ZJCWWTLTVPRANX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.45, ALogP 3.88, HBA 5, HBD 0, PSA 23.78, QED 0.56
Compound (SMILES): Nc1ncnc2nc(Br)[nH]c12
InChIKey: FVXHPCVBOXMRJP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 214.03, ALogP 0.7, HBA 4, HBD 2, PSA 80.48, QED 0.63
Compound (SMILES): Nc1ncnc2c1cnn2-c1ccccc1
InChIKey: KKDPIZPUTYIBFX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor tyrosine kinase.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 211.23, ALogP 1.4, HBA 5, HBD 1, PSA 69.62, QED 0.66
Compound (SMILES): CC(C)c1ccc(Cn2ccc3c4c(N(C)C)nc(N(C)C)nc4ccc32)cc1
InChIKey: JKAOKEGIVHNDNC-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibitory activity against binding to Thrombin receptor 1 (PAR-1)
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 387.53, ALogP 4.89, HBA 5, HBD 0, PSA 37.19, QED 0.49
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](c2nc(-c3ccc(Cl)cc3)no2)C1
InChIKey: MYYQJJHWMFXPIO-ZWKOTPCHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35248 from dopamine transporter (DAT) of rat striatal membrane
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 388.3, ALogP 5.25, HBA 4, HBD 0, PSA 42.16, QED 0.61
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](c2nc(-c3ccc(Cl)cc3)no2)C1
InChIKey: MYYQJJHWMFXPIO-MSOLQXFVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35248 from dopamine transporter (DAT) of rat striatal membrane
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 388.3, ALogP 5.25, HBA 4, HBD 0, PSA 42.16, QED 0.61
Compound (SMILES): CCOC(=O)N1CCN(c2nc3ccsc3n3cccc23)CC1
InChIKey: DLRDSROWZPGGDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 330.41, ALogP 2.83, HBA 6, HBD 0, PSA 50.08, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1)Nc1cnc2ccc(Cl)cc2c1-c1ccccc1
InChIKey: RGJVWQPFFSVENU-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in rat microsomes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.84, ALogP 6.2, HBA 2, HBD 2, PSA 54.02, QED 0.45
Compound (SMILES): NCCCCNC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)NCc1ccccc1
InChIKey: LJBHFCJUGLSHFE-SANMLTNESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity on mouse melanocortin 1 receptor (mMC1R) stably expressed in HEK cells
Measurement: EC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 474.61, ALogP 3.53, HBA 4, HBD 4, PSA 105.48, QED 0.28
Compound (SMILES): COc1ccc(CN[C@@H](C(=O)NC2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(CC(=O)O)c2ccccc2)C(C)(C)C)cc1
InChIKey: YWFRHTGYAAFGQV-YQUQJXGSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 736.91, ALogP 4.24, HBA 8, HBD 7, PSA 169.25, QED 0.08
Compound (SMILES): COc1ccc(CN[C@@H](C(=O)NC2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CSc2nnn(C)n2)C(C)(C)C)cc1
InChIKey: NHWNXKDOKRJFCA-CSEPWFRMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 744.92, ALogP 1.86, HBA 12, HBD 6, PSA 192.62, QED 0.09
Compound (SMILES): O=C([C@@H]1CSCN1C(=O)C[C@@H]1CCc2ccccc2C1)N1CCSC1
InChIKey: ASOHNXJUFBVMFY-PBHICJAKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 376.55, ALogP 2.62, HBA 4, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): O=C([C@H]1CCCN1C(=O)C[C@@H]1CCc2ccccc2C1)N1CCSC1
InChIKey: QZYIRGJJFRDKBY-CRAIPNDOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 358.51, ALogP 2.71, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): O=C([C@@H]1CSCN1C(=O)C[C@H]1CCc2ccccc2C1)N1CCSC1
InChIKey: ASOHNXJUFBVMFY-YOEHRIQHSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 376.55, ALogP 2.62, HBA 4, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): Fc1ccc(N2CCN(c3nc4ccsc4n4cccc34)CC2)cc1
InChIKey: JELVCMOTKGSBCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 352.44, ALogP 4.01, HBA 5, HBD 0, PSA 23.78, QED 0.54
Compound (SMILES): Clc1ccc(N2CCN(c3nc4ccsc4n4cccc34)CC2)cc1
InChIKey: YUTYMOJIEPDZRD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.89, ALogP 4.53, HBA 5, HBD 0, PSA 23.78, QED 0.52
Compound (SMILES): CN1CC(=O)NC1=N
InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 113.12, ALogP -1.02, HBA 2, HBD 2, PSA 56.19, QED 0.42
Compound (SMILES): Nc1cccc(NC(=O)c2cc3ccccc3cc2O)c1
InChIKey: DAYJOJXHULTXLX-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P28857
Assay: Inhibitory activity against Human Cytomegalovirus (HCMV) polymerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.31, ALogP 3.38, HBA 3, HBD 3, PSA 75.35, QED 0.63
Compound (SMILES): Cn1cnc(N)c2ncnc1-2
InChIKey: FSASIHFSFGAIJM-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 (unknown origin)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 149.16, ALogP -0.1, HBA 5, HBD 1, PSA 69.62, QED 0.57
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCCN4CCOCC4)ccc3N(C)[C@@H]12
InChIKey: PXRSKRAHRPHMEB-GGAORHGYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase (AChE) from human RBC
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 416.57, ALogP 2.65, HBA 6, HBD 1, PSA 57.28, QED 0.69
Compound (SMILES): CNc1nc(N)c2c(ccc3c2ccn3Cc2ccc(C(C)C)cc2)n1
InChIKey: VKTJQQJDOPRDEO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibitory activity against binding to Thrombin receptor 1 (PAR-1)
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 345.45, ALogP 4.38, HBA 5, HBD 2, PSA 68.76, QED 0.58
Compound (SMILES): CCNc1nc(N)c2c(ccc3c2ccn3Cc2ccc(C(C)C)cc2)n1
InChIKey: YQFIMEXQDWBTOJ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibitory activity against binding to Thrombin receptor 1 (PAR-1)
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 359.48, ALogP 4.77, HBA 5, HBD 2, PSA 68.76, QED 0.54
Compound (SMILES): C#CCN(C)C(=O)CC1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1C(=O)c1ccc(C2=NCCN2C)cc1
InChIKey: JITHEHLRXVBIHW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 612.18, ALogP 3.24, HBA 7, HBD 0, PSA 93.6, QED 0.38
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](c2nc(-c3ccc(Br)cc3)no2)C1
InChIKey: VGTHXWPAVSKNJJ-ZWKOTPCHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35248 from dopamine transporter (DAT) of rat striatal membrane
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 432.75, ALogP 5.36, HBA 4, HBD 0, PSA 42.16, QED 0.56
Compound (SMILES): Brc1cccc(Nc2ncnc3cc4ccccc4cc23)c1
InChIKey: BUVKJPOCMOXSSQ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Concentration required to inhibit the human liver recombinant fructose-1,6-bisphosphatase.
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 350.22, ALogP 5.29, HBA 3, HBD 1, PSA 37.81, QED 0.5
Compound (SMILES): COc1ccc(CCNC[C@H](O)COc2ccc(-c3nc(C(C)=O)c[nH]3)cc2)cc1OC
InChIKey: PUGVVCVHIQBVOQ-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 439.51, ALogP 2.87, HBA 7, HBD 3, PSA 105.7, QED 0.29
Compound (SMILES): COc1cccc2c1-c1ccccc1C(c1ccccc1)O2
InChIKey: SZYXTCHBPGBQPM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 288.35, ALogP 4.84, HBA 2, HBD 0, PSA 18.46, QED 0.67
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)C(c1ccccc1)Oc1cccc(-c3cccs3)c1-2
InChIKey: JBCHKQOUNUPIOV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR); Value ranges from 639-673 nM
Measurement: IC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 433.55, ALogP 5.94, HBA 4, HBD 1, PSA 55.4, QED 0.43
Compound (SMILES): O=C([C@@H]1CSCN1C(=O)C[C@@H]1CCc2ccccc2C1)N1CCCC1
InChIKey: SARANMZOEFGESB-QAPCUYQASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 358.51, ALogP 2.71, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): CC(=O)OC[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C/c1ccccc1)CN23
InChIKey: YJKPBUFSXAUNPN-XSYKACSLSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of reuptake of [3H]-NE at Norepinephrine transporter
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 297.4, ALogP 3.12, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): O=C(O)C/C(C(=O)O)=C(/CCCCCCCCCCCCCCCCOS(=O)(=O)O)C(=O)O
InChIKey: SDWSBMKMILEYGK-VHEBQXMUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of human recombinant Protein farnesyltransferase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 494.6, ALogP 4.6, HBA 6, HBD 4, PSA 175.5, QED 0.09
Compound (SMILES): Nc1ncnc2c1ncn2C1CCCCC1
InChIKey: FRZBEYVOLNQETR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 217.28, ALogP 1.91, HBA 5, HBD 1, PSA 69.62, QED 0.79
Compound (SMILES): Nc1ncnc2c1ncn2C1CCCC1
InChIKey: KTJWHJNBTXITCB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 203.25, ALogP 1.52, HBA 5, HBD 1, PSA 69.62, QED 0.76
Compound (SMILES): CCCCN(Cc1ccccc1)C(=O)[C@H](CC(=O)O)NC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1.O=C(O)C(F)(F)F
InChIKey: ZXHDDBRKEFXXPE-RLDJWPNBSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 507.59, ALogP 2.64, HBA 6, HBD 4, PSA 158.17, QED 0.24
Compound (SMILES): O=C(Nc1ccccn1)c1cc2ccccc2cc1O
InChIKey: PHRLXUJXDQNSFA-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P28857
Assay: Inhibitory activity against Human Cytomegalovirus (HCMV) polymerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.28, ALogP 3.19, HBA 3, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1O
InChIKey: OHAXNCGNVGGWSO-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P28857
Assay: Inhibitory activity against Human Cytomegalovirus (HCMV) polymerase
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 297.74, ALogP 4.45, HBA 2, HBD 2, PSA 49.33, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1cc2ccccc2cc1O
InChIKey: HBCJKVALTGCACO-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P28857
Assay: Inhibitory activity against Human Cytomegalovirus (HCMV) polymerase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 342.19, ALogP 4.56, HBA 2, HBD 2, PSA 49.33, QED 0.72
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1cccs1)O2
InChIKey: YWPNXVQAAHGWCZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR); Value ranges from 6-8 nM
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 387.48, ALogP 4.28, HBA 5, HBD 1, PSA 64.63, QED 0.73
Compound (SMILES): CC(C)c1ccc(Cn2ccc3c4c(N)nc(NC5CC5)nc4ccc32)cc1
InChIKey: AVXQPEKZIGPIJW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 371.49, ALogP 4.91, HBA 5, HBD 2, PSA 68.76, QED 0.52
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1ccc(Cl)c(Cl)c1)O2
InChIKey: KULQOYWLHMRRIA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR); Value ranges from 3-4 nM
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 450.34, ALogP 5.52, HBA 4, HBD 1, PSA 64.63, QED 0.57
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](c2nc(-c3ccc(Br)cc3)no2)C1
InChIKey: VGTHXWPAVSKNJJ-MSOLQXFVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35248 from dopamine transporter (DAT) of rat striatal membrane
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 432.75, ALogP 5.36, HBA 4, HBD 0, PSA 42.16, QED 0.56
Compound (SMILES): NCCOCc1cccc(Cl)c1
InChIKey: NQTHSUMEJYEEML-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Tested for enzyme affinity with purified bovine liver MAO B
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 185.65, ALogP 1.82, HBA 2, HBD 1, PSA 35.25, QED 0.73
Compound (SMILES): Brc1cccc(Nc2ncnc3cc4[nH]cnc4cc23)c1
InChIKey: BZHDPIVTQKXAQQ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Concentration required to inhibit the human liver recombinant fructose-1,6-bisphosphatase.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.18, ALogP 4.01, HBA 4, HBD 2, PSA 66.49, QED 0.58
Compound (SMILES): C#Cc1cc(Nc2ncnc3cc(OC)c(OC)cc23)ccc1F
InChIKey: UEKLAZGZLXRYAO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of (EGFR) epidermal growth factor receptor tyrosine kinase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 323.33, ALogP 3.51, HBA 5, HBD 1, PSA 56.27, QED 0.74
Compound (SMILES): COC(=O)c1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1ccccc1)O2
InChIKey: WELGSLXSPOEPNA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR); Value ranges from 1382-1049 nM
Measurement: IC50 = 1204 nM (pChEMBL 5.920000076293945)
Descriptors: MW 409.46, ALogP 3.99, HBA 5, HBD 1, PSA 81.7, QED 0.66
Compound (SMILES): O=C(CN1CCN(c2nc3ccsc3n3cccc23)CC1)N1CCCC1
InChIKey: BGPSOKRQZWMDEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 369.49, ALogP 2.29, HBA 6, HBD 0, PSA 44.09, QED 0.71
Compound (SMILES): Nc1nc(N)c2[nH]c(-c3ccccc3)nc2n1
InChIKey: WGJICLLGFIVHNE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 59900 nM (pChEMBL 4.21999979019165)
Descriptors: MW 226.24, ALogP 1.18, HBA 5, HBD 3, PSA 106.5, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)C(CC(N)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(O)CC(C)C(=O)NC(C)C(=O)NCc1ccccc1
InChIKey: MOLFRSZYCOAPEA-LZBFNTLVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity for human brain memapsin 2 beta-Secretase (BACE)
Measurement: Ki = 61.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 676.86, ALogP 1.64, HBA 8, HBD 7, PSA 218.05, QED 0.12
Compound (SMILES): Cn1cnc2ncnc(N)c21
InChIKey: HCGHYQLFMPXSDU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 149.16, ALogP -0.05, HBA 5, HBD 1, PSA 69.62, QED 0.57
Compound (SMILES): N=C(c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2)cc1)N1CCCCC1
InChIKey: JFDBIEOFTUQBLA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 531.1, ALogP 4.51, HBA 5, HBD 1, PSA 84.78, QED 0.4
Compound (SMILES): CC(C)c1ccc(Cn2ccc3c4c(N)nc(N(C)C5CC5)nc4ccc32)cc1
InChIKey: MNFAOEQXSOWASB-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibitory activity against binding to Thrombin receptor 1 (PAR-1)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 385.52, ALogP 4.94, HBA 5, HBD 1, PSA 59.97, QED 0.53
Compound (SMILES): CCOc1ccc(CC2Oc3cccc(OC)c3-c3ccc(NS(C)(=O)=O)cc32)cc1
InChIKey: HYAYKPABTLRSLZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR); Value ranges from 536-560 nM
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 439.53, ALogP 4.81, HBA 5, HBD 1, PSA 73.86, QED 0.57
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1C(c1ccc(Cl)cc1)O2
InChIKey: KVKWTXCWMNRXJC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR); Value ranges from 9-12 nM
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 415.9, ALogP 4.87, HBA 4, HBD 1, PSA 64.63, QED 0.66
Compound (SMILES): CCN(C)C(=N)c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2)cc1
InChIKey: YOLJUMYQTUUXDW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 505.07, ALogP 3.98, HBA 5, HBD 1, PSA 84.78, QED 0.42
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)C1C[C@@H](O)CN1C(=O)c1cc2ccccc2s1
InChIKey: ASZUNVYZNVUWFW-YFHSQZFMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane
Measurement: IC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 541.67, ALogP 3.86, HBA 5, HBD 2, PSA 89.95, QED 0.35
Compound (SMILES): COc1ccc2c(c1)-c1ccc3c(c1CO2)C(C)=CC(C)(C)N3
InChIKey: GHHQOEGOQYZOJT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity at human progesterone receptor in CV-1 cells.
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 307.39, ALogP 4.86, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): O=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1C[C@H](O)CN1C(=O)c1cn(CCCCc2nnn[n-]2)c2ccccc12.[K+]
InChIKey: VMNQRXDFPPQGIH-GCXOHJGRSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity for NK-1 receptor was determined in a radioligand binding assay using IM9 human lymphoblastoma cell line.
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 810.76, ALogP 5.74, HBA 9, HBD 4, PSA 171.12, QED 0.07
Compound (SMILES): CC1CC(C)(C)Nc2ccc3c(c21)COc1ccc([N+](=O)[O-])cc1-3
InChIKey: JXCHEAFROKFUTG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity at human progesterone receptor in CV-1 cells.
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 324.38, ALogP 4.85, HBA 4, HBD 1, PSA 64.4, QED 0.6
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1c-3cc(Br)c(C=O)c1F
InChIKey: VXRUDZMHVUXDPT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity at human progesterone receptor in CV-1 cells.
Measurement: EC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 402.26, ALogP 5.57, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): Cc1noc([C@@H]2CN(C)CC[C@H]2c2ccc(Cl)cc2)n1
InChIKey: PJRWRMQSTJEZGT-UONOGXRCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]DA using rat nerve endings obtained from brain regions enriched in DAT.
Measurement: Ki = 954.9 nM (pChEMBL 6.019999980926514)
Descriptors: MW 291.78, ALogP 3.23, HBA 4, HBD 0, PSA 42.16, QED 0.85
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](c2nc(-c3ccccc3)no2)C1
InChIKey: BFZBAJONTVXMLR-MSOLQXFVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]DA using rat nerve endings obtained from brain regions enriched in DAT.
Measurement: Ki = 497.3 nM (pChEMBL 6.300000190734863)
Descriptors: MW 353.85, ALogP 4.59, HBA 4, HBD 0, PSA 42.16, QED 0.69
Compound (SMILES): N=C(c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1)N1CCCCC1
InChIKey: HZDFOLZBDXXSNA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 514.05, ALogP 3.78, HBA 4, HBD 2, PSA 100.57, QED 0.41
Compound (SMILES): CCc1ccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)cc1
InChIKey: GQGDFWJVWHBRBX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibitory activity against binding to Thrombin receptor 1 (PAR-1)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 317.4, ALogP 3.36, HBA 5, HBD 2, PSA 82.75, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)C(c1ccccc1)Oc1cccc(CO)c1-2
InChIKey: MSOUZOJIURTKJU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR); Value ranges from 150-220 nM
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 381.45, ALogP 3.7, HBA 4, HBD 2, PSA 75.63, QED 0.72
Compound (SMILES): Cc1ccc2cc(Cn3ccc4c5c(N)nc(N)nc5ccc43)ccc2c1
InChIKey: JTLIRYUNLKMCEG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibitory activity against binding to Thrombin receptor 1 (PAR-1)
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 353.43, ALogP 4.26, HBA 5, HBD 2, PSA 82.75, QED 0.5
Compound (SMILES): N=C(c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Br)ccc4c3)CC2)cc1)N1CCCCC1
InChIKey: DWLFAWRWQLQMCP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 569.52, ALogP 4.56, HBA 4, HBD 1, PSA 84.78, QED 0.37
Compound (SMILES): CN(C)C(=N)c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2)cc1
InChIKey: XNXMQITZOKVGFZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 491.04, ALogP 3.59, HBA 5, HBD 1, PSA 84.78, QED 0.45
Compound (SMILES): CNc1nc(N(C)C)nc2ccc3c(ccn3Cc3ccc(C(C)C)cc3)c12
InChIKey: WRGIOZQVFSODHP-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibitory activity against binding to Thrombin receptor 1 (PAR-1)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 373.5, ALogP 4.86, HBA 5, HBD 1, PSA 45.98, QED 0.54
Compound (SMILES): CSCC(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(C)C(=O)NC(C(=O)NCc1ccccc1)C(C)C
InChIKey: MWJGDTZPZCVPJM-PBMXFAJYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity for human brain memapsin 2 beta-Secretase (BACE)
Measurement: Ki = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 707.98, ALogP 3.76, HBA 8, HBD 6, PSA 174.96, QED 0.13
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NC[C@H](NC(=O)OCc3ccccc3Cl)C(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: DEVJPZZBEIPIOI-BKEIEZAHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 501.93, ALogP 2, HBA 7, HBD 5, PSA 176.19, QED 0.24
Compound (SMILES): CC(C)c1ccc(Cn2ccc3c4c(N)nc(N5CCCCC5)nc4ccc32)cc1
InChIKey: JRWGUBBGUUMEMX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibitory activity against binding to Thrombin receptor 1 (PAR-1)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 399.54, ALogP 5.33, HBA 5, HBD 1, PSA 59.97, QED 0.5
Compound (SMILES): O=C(Nc1ccc(F)cc1F)Nc1cnc2ccc(Cl)cc2c1-c1cccc(Cl)c1
InChIKey: PWAPFWGSOGTQNG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in rat microsomes
Measurement: IC50 = 90.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 444.27, ALogP 7.13, HBA 2, HBD 2, PSA 54.02, QED 0.35
Compound (SMILES): COC(=O)CC1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1C(=O)c1ccc(C2=NCCN2C)cc1
InChIKey: VIFUJJWPUCXRLN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 575.11, ALogP 3.33, HBA 8, HBD 0, PSA 99.59, QED 0.42
Compound (SMILES): COC(=O)C[C@@H](CC(C)C)NC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1.O=C(O)C(F)(F)F
InChIKey: WNPQWGPUXGXSEL-PGZQCDFOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 388.47, ALogP 1.95, HBA 6, HBD 3, PSA 126.86, QED 0.34
Compound (SMILES): Cc1ccccc1-c1c(NC(=O)Nc2ccc(F)cc2F)cnc2ccc(Cl)cc12
InChIKey: XYHXUJHCXJCBGW-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in rat microsomes
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 423.85, ALogP 6.79, HBA 2, HBD 2, PSA 54.02, QED 0.38
Compound (SMILES): CC(C)c1ccc(Cn2ccc3c4c(N)nc(NCCO)nc4ccc32)cc1
InChIKey: YDEKMSOWUGUJNG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibitory activity against binding to Thrombin receptor 1 (PAR-1)
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 375.48, ALogP 3.74, HBA 6, HBD 3, PSA 88.99, QED 0.48
Compound (SMILES): COc1ccccc1-c1c(NC(=O)Nc2ccc(F)cc2F)cnc2ccc(Cl)cc12
InChIKey: XDEWGXGKJLWMTJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in rat microsomes
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 439.85, ALogP 6.49, HBA 3, HBD 2, PSA 63.25, QED 0.38
Compound (SMILES): CC(C)c1ccc(Cn2ccc3c4c(N)nc(N(C)C)nc4ccc32)cc1
InChIKey: ZMUBNANBKAGODS-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibitory activity against binding to Thrombin receptor 1 (PAR-1)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 359.48, ALogP 4.4, HBA 5, HBD 1, PSA 59.97, QED 0.59
Compound (SMILES): C=Cc1ccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)cc1
InChIKey: VFDXLKLFOXIIMK-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibitory activity against binding to Thrombin receptor 1 (PAR-1)
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 315.38, ALogP 3.44, HBA 5, HBD 2, PSA 82.75, QED 0.61
Compound (SMILES): NCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: OXMXHGSZCHXXHV-SANMLTNESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity on mouse melanocortin 1 receptor (mMC1R) stably expressed in HEK cells
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 490.65, ALogP 2.9, HBA 4, HBD 5, PSA 115.28, QED 0.27
Compound (SMILES): CNC(=O)CC1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1ccc(C2=NCCN2C)cc1
InChIKey: YGAJLSNNYBYKKC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 557.08, ALogP 2.16, HBA 6, HBD 2, PSA 118.18, QED 0.48
Compound (SMILES): CC(C)(CCCCCCCCCCC(C)(C)CC(=O)O)CC(=O)O
InChIKey: HYSMCRNFENOHJH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells by Fluo4-AM dye based intracellular calcium flux assay
Measurement: EC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 342.52, ALogP 5.89, HBA 2, HBD 2, PSA 74.6, QED 0.36
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCN4CCOCC4)ccc3N(C)[C@@H]12
InChIKey: PEXJCBBICKJGGT-IRLDBZIGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase (AChE) from human RBC
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 402.54, ALogP 2.26, HBA 6, HBD 1, PSA 57.28, QED 0.74
Compound (SMILES): O=C(NCc1ccc([N+](=O)[O-])cc1)c1cc2cc(O)ccc2cc1O
InChIKey: WWMSUPFMVSWEJQ-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P28857
Assay: Inhibitory activity against Human Cytomegalovirus (HCMV) polymerase
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 338.32, ALogP 3.09, HBA 5, HBD 3, PSA 112.7, QED 0.5
Compound (SMILES): CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2)cc1
InChIKey: ICIKOHAEIYEYSE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 503.05, ALogP 3.39, HBA 6, HBD 0, PSA 73.29, QED 0.55
Compound (SMILES): COc1ccc(-c2c(NC(=O)Nc3ccc(F)cc3F)cnc3ccc(Cl)cc23)cc1
InChIKey: VTABNCCHKYTPIF-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in rat microsomes
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 439.85, ALogP 6.49, HBA 3, HBD 2, PSA 63.25, QED 0.38
Compound (SMILES): CN1CCCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Br)ccc4c3)CC2)cc1
InChIKey: ZLQBASOJLFMBIA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 555.5, ALogP 3.83, HBA 5, HBD 0, PSA 73.29, QED 0.49
Compound (SMILES): CC[C@H](CC(=O)O)NC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1.O=C(O)C(F)(F)F
InChIKey: ZJHVTOVNKXSNAJ-OJERSXHUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 346.39, ALogP 1.22, HBA 5, HBD 4, PSA 137.86, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Br)ccc4c3)CC2)cc1
InChIKey: CGRZZNNKUDAESE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 614.54, ALogP 4.06, HBA 5, HBD 1, PSA 117.85, QED 0.36
Compound (SMILES): C=CCN(c1nccc(-c2c(OC)cc(OC)cc2OC)n1)C(C1CC1)C1CC1
InChIKey: WDVKULHHTGSZFQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human Corticotropin releasing factor receptor 1 by the displacement of [125I]CRF from CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 395.5, ALogP 4.35, HBA 6, HBD 0, PSA 56.71, QED 0.56
Compound (SMILES): CN1C(=O)Nc2ccccc2C12NC(=O)N(CC(=O)O)C2=O
InChIKey: ZULHEGWJUUZXPS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.26, ALogP -0.05, HBA 4, HBD 3, PSA 119.05, QED 0.66
Compound (SMILES): CCCN(c1nccc(-c2c(OC)cc(OC)cc2OC)n1)C(C1CC1)C1CC1
InChIKey: VVOKUTLMKHSKLC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human Corticotropin releasing factor receptor 1 by the displacement of [125I]CRF from CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 397.52, ALogP 4.57, HBA 6, HBD 0, PSA 56.71, QED 0.59
Compound (SMILES): CCCN(c1nccc(-c2c(OC)cc(OC)cc2OC)n1)[C@@H](c1ccccc1)C1CC1
InChIKey: IFGNWUIDGZIYAU-VWLOTQADSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human Corticotropin releasing factor receptor 1 by the displacement of [125I]CRF from CHO cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 433.55, ALogP 5.54, HBA 6, HBD 0, PSA 56.71, QED 0.42
Compound (SMILES): CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: DZTHIGRZJZPRDV-GFCCVEGCSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 246.27, ALogP 1.3, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): CCCN(c1nccc(-c2c(OC)cc(OC)cc2OC)n1)C1(c2ccsc2)CC1
InChIKey: WYZOHQBGJGOEKF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human Corticotropin releasing factor receptor 1 by the displacement of [125I]CRF from CHO cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 425.55, ALogP 5.14, HBA 7, HBD 0, PSA 56.71, QED 0.47
Compound (SMILES): O=C1NC(=O)C2(N1)NC(=O)Nc1ccccc12
InChIKey: RDHWNHOFYJWDPT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 232.2, ALogP -0.19, HBA 3, HBD 4, PSA 99.33, QED 0.47