lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2)cc1
InChIKey: VSNGIFROINBLIA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 382.46, ALogP 5.04, HBA 2, HBD 1, PSA 45.33, QED 0.54
Compound (SMILES): Cc1nnc(C2CCNCC2)o1.Cl
InChIKey: KWWITUHAHGIRPF-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30191
Assay: Displacement of [3H]Muscimol from GABAAalpha6 receptor in Sprague-Dawley rat brain cerebellum membrane
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 167.21, ALogP 0.85, HBA 4, HBD 1, PSA 50.95, QED 0.67
Compound (SMILES): O=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccccc2Cl)CC3)cc1
InChIKey: LDKXAYQJQSAEFI-URXFXBBRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 421.92, ALogP 4.89, HBA 3, HBD 3, PSA 69.56, QED 0.53
Compound (SMILES): O=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)cc1
InChIKey: LZIMXYHEOIMQGS-ZEQRLZLVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 421.92, ALogP 4.89, HBA 3, HBD 3, PSA 69.56, QED 0.53
Compound (SMILES): Cc1ccc([C@@H](O)CN[C@H]2CCc3ccc(-c4ccc(C(=O)O)cc4)cc3C2)cc1
InChIKey: FKGSYMRBSGQPKT-DQEYMECFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 401.51, ALogP 4.54, HBA 3, HBD 3, PSA 69.56, QED 0.57
Compound (SMILES): N#Cc1ccc([C@@H](O)CN[C@H]2CCc3ccc(-c4ccc(C(=O)O)cc4)cc3C2)cc1
InChIKey: WCMLBMLEOODWJM-DQEYMECFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 412.49, ALogP 4.1, HBA 4, HBD 3, PSA 93.35, QED 0.57
Compound (SMILES): CN1CCN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1
InChIKey: MVRHNHQQIFTMRV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced activation
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 546.52, ALogP 6.22, HBA 6, HBD 1, PSA 57.18, QED 0.3
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(CCN3CCCC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIKey: HBKSVRJUPJKKTN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced activation
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 531.5, ALogP 7.11, HBA 5, HBD 1, PSA 53.94, QED 0.27
Compound (SMILES): CN1CCN(CCc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1
InChIKey: OWLLSGFJYYCLLN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced activation
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 560.55, ALogP 6.26, HBA 6, HBD 1, PSA 57.18, QED 0.28
Compound (SMILES): CCCOc1cc(F)c(C[C@@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1F
InChIKey: XWDWDQGJOOSFCU-GRPJKQKISA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha transfected in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 539.66, ALogP 6.8, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): O=C(O)c1cc(-c2cccc(OCc3ccccc3)c2)on1
InChIKey: NJIAVYZSWKBLQJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 wild type integrase 3'-processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.29, ALogP 3.62, HBA 4, HBD 1, PSA 72.56, QED 0.78
Compound (SMILES): O=C(O)c1cc(-c2ccc([N+](=O)[O-])cc2)on1
InChIKey: GBRSPKXOFRTAHS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 wild type integrase strand transfer activity
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 234.17, ALogP 1.95, HBA 5, HBD 1, PSA 106.47, QED 0.64
Compound (SMILES): O=C(NO)c1cc(-c2cccc(OCc3ccccc3)c2)on1
InChIKey: IUVPGVNJUUOQGY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 wild type integrase strand transfer activity
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 310.31, ALogP 3.04, HBA 5, HBD 2, PSA 84.59, QED 0.56
Compound (SMILES): COC(=O)CC1Oc2ccc(NC(=O)C3CCN(c4cc(F)cc(F)c4)CC3)cc2NC1=O
InChIKey: DTCFTICOGRXUIT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux by FLIPR
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 459.45, ALogP 3.08, HBA 6, HBD 2, PSA 96.97, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1ccc(CCCCN3CCCC3)cc1)C2
InChIKey: OMLYPOPMLOPEPH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in rat cortex by Ellman's method
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 409.53, ALogP 4.31, HBA 5, HBD 0, PSA 48, QED 0.58
Compound (SMILES): CCN(CC)CCCCc1ccc(OC2Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: UHACBQYGMQICPT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in rat cortex by Ellman's method
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 411.54, ALogP 4.55, HBA 5, HBD 0, PSA 48, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1ccc(C(=O)CN3CCCCC3)cc1)C2
InChIKey: CWCQVROJVMGZID-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in rat cortex by Ellman's method
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 409.48, ALogP 3.56, HBA 6, HBD 0, PSA 65.07, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1ccc(C(=O)CN3CCCC3)cc1)C2
InChIKey: OFFNATWHYOYIBE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in rat cortex by Ellman's method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 395.46, ALogP 3.17, HBA 6, HBD 0, PSA 65.07, QED 0.67
Compound (SMILES): CCCCN1C(=O)/C(=N\NC(=O)c2ccccc2)c2ccccc21
InChIKey: UWHDLFQSPVEAQV-JZJYNLBNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTPgammaS assay
Measurement: EC50 = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 321.38, ALogP 2.97, HBA 3, HBD 1, PSA 61.77, QED 0.86
Compound (SMILES): CCCCCN1C(=O)/C(=N\NC(=O)c2ccccc2)c2ccccc21
InChIKey: PCHOEXVGYICASA-UZYVYHOESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells by [35S]GTPgammaS assay
Measurement: EC50 = 314.1 nM (pChEMBL 6.5)
Descriptors: MW 335.41, ALogP 3.36, HBA 3, HBD 1, PSA 61.77, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(CCNS(=O)(=O)c2cc(C(=N)N)ccc2O)c(OCC(=O)O)c1.Cl
InChIKey: SBVMJTVNVFQKPK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by Dixon-plot method
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 547.61, ALogP 1.73, HBA 8, HBD 5, PSA 196.94, QED 0.18
Compound (SMILES): CC(=N)N1CCC(c2ccc(NC(=O)CN(Cc3cccc(OCC(=O)O)c3)c3cccc(C(=N)N)c3)cc2)CC1
InChIKey: DAQDVPPDQOVTPR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by Dixon-plot method
Measurement: Ki = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 556.67, ALogP 4.26, HBA 6, HBD 5, PSA 155.83, QED 0.17
Compound (SMILES): CC(C)c1ccc(CCNS(=O)(=O)c2cc(C(=N)N)ccc2O)cc1
InChIKey: NRKZYPGMNRQDCC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by Dixon-plot method
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 361.47, ALogP 2.32, HBA 4, HBD 4, PSA 116.27, QED 0.45
Compound (SMILES): C[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)c(Cl)c(NC(CO)CO)n1)c1ccc(F)cc1
InChIKey: KJZIVTDADVVLOO-NSHDSACASA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA phosphorylation in human MVF10A cells overexpressing TrkA deletion mutant after 75 mins
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 461.93, ALogP 3.55, HBA 8, HBD 6, PSA 131.01, QED 0.27
Compound (SMILES): C[C@H](Nc1nc(NC[C@@H](O)CO)cc(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1
InChIKey: VAOFWFFZGFBOFY-BLLLJJGKSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA phosphorylation in human MVF10A cells overexpressing TrkA deletion mutant after 75 mins
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 427.48, ALogP 2.9, HBA 8, HBD 6, PSA 131.01, QED 0.29
Compound (SMILES): Cc1cc(Nc2cc(NC[C@@H](O)CO)nc(N[C@@H](C)c3ccc(F)cc3)n2)n[nH]1
InChIKey: DGMFWDCPJFKXRN-SWLSCSKDSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA phosphorylation in human MVF10A cells overexpressing TrkA deletion mutant after 75 mins
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 401.45, ALogP 2.33, HBA 8, HBD 6, PSA 131.01, QED 0.32
Compound (SMILES): CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)nc(NC(CO)CO)c2Cl)n[nH]1
InChIKey: XFGQQCZWCNSYOC-LBPRGKRZSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA phosphorylation in human MVF10A cells overexpressing TrkA deletion mutant after 75 mins
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 479.94, ALogP 3.46, HBA 9, HBD 6, PSA 140.24, QED 0.24
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(=O)NCCSCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1
InChIKey: KTSKTUPBXNMISE-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 514.65, ALogP 1.71, HBA 7, HBD 4, PSA 150.54, QED 0.35
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(=O)NCCOCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1
InChIKey: BZVHQWPTWSGINK-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 498.58, ALogP 1, HBA 7, HBD 4, PSA 159.77, QED 0.36
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)C(=O)c1ccc(-c2ccncc2)cc1
InChIKey: NMGNSIMSXTWPBG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 355.44, ALogP 4.54, HBA 2, HBD 1, PSA 48.99, QED 0.57
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cccc(-c2cccnc2)c1
InChIKey: ZGNMAZKDZPOEBL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 341.41, ALogP 4.2, HBA 2, HBD 2, PSA 57.78, QED 0.57
Compound (SMILES): O=C(c1ccccc1-c1ccncc1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: GBQMFPZNYVGLMF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 353.43, ALogP 4.43, HBA 2, HBD 1, PSA 48.99, QED 0.58
Compound (SMILES): O=C(c1ccccc1-c1cccnc1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: JERHCSTUGOSPGN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/GST-cyclin D1 expressed in Sf9 cells assessed as retinoblastoma GST-RB152 phosphorylation
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 353.43, ALogP 4.43, HBA 2, HBD 1, PSA 48.99, QED 0.58
Compound (SMILES): O=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(C(F)(F)F)cc2)CC3)cc1
InChIKey: NMTYYCKPWNJZSQ-ZEQRLZLVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 455.48, ALogP 5.25, HBA 3, HBD 3, PSA 69.56, QED 0.47
Compound (SMILES): O=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)c(Cl)c2)CC3)cc1
InChIKey: PIXXDHMQSKQXSX-URXFXBBRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 456.37, ALogP 5.54, HBA 3, HBD 3, PSA 69.56, QED 0.46
Compound (SMILES): O=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccnc2)CC3)cc1
InChIKey: MEEVTPQSLOSEEA-GOTSBHOMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 388.47, ALogP 3.63, HBA 4, HBD 3, PSA 82.45, QED 0.6
Compound (SMILES): O=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)nc2)CC3)cc1
InChIKey: GPISTKPIQBYKBI-VXKWHMMOSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 422.91, ALogP 4.28, HBA 4, HBD 3, PSA 82.45, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cccc2c(O)cccc12
InChIKey: NFVBVKHGDDDCEA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A by radiometric assay
Measurement: IC50 = 120000 nM (pChEMBL 3.9200000762939453)
Descriptors: MW 223.25, ALogP 1.19, HBA 3, HBD 2, PSA 80.39, QED 0.76
Compound (SMILES): N#Cc1cnn2cccnc12
InChIKey: RRHORVAOECWFPT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A by radiometric assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 144.14, ALogP 0.6, HBA 4, HBD 0, PSA 53.98, QED 0.54
Compound (SMILES): Clc1cncc(Nc2ccccc2)n1
InChIKey: IMACCNVRJOXLEO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A by radiometric assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 205.65, ALogP 2.87, HBA 3, HBD 1, PSA 37.81, QED 0.82
Compound (SMILES): Cc1nn(Cc2ccc(F)cc2)c(=O)c2c(O)c3n(c12)[C@@H](C)CN(C(C)C)C3=O
InChIKey: QSHFMGSVPTVYIA-LBPRGKRZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 398.44, ALogP 2.82, HBA 6, HBD 1, PSA 80.36, QED 0.74
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(CCCN3CCCC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIKey: WEJBUBUHCUQAFH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced activation
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 545.53, ALogP 7.5, HBA 5, HBD 1, PSA 53.94, QED 0.24
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(CCCN3CCOCC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIKey: CXNXXEBGJVOKNC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced activation
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 561.53, ALogP 6.74, HBA 6, HBD 1, PSA 63.17, QED 0.25
Compound (SMILES): C[C@@H]1CN(CCCc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)C[C@H](C)O1
InChIKey: SZVWUSQUZGMZCK-KDURUIRLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced activation
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 589.58, ALogP 7.51, HBA 6, HBD 1, PSA 63.17, QED 0.23
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)nc1
InChIKey: PTKLUWQABAPTOX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced activation
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 435.33, ALogP 5.87, HBA 5, HBD 1, PSA 63.59, QED 0.41
Compound (SMILES): COCc1nc(Nc2ccc(C(F)(F)F)cn2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIKey: DGOMZWWTBMNQBA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced activation
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 479.38, ALogP 6.01, HBA 6, HBD 1, PSA 72.82, QED 0.35
Compound (SMILES): O=C(O)c1cc(-c2cccc(OCc3ccccc3)c2)no1
InChIKey: FBILGIRWJPGCSL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 wild type integrase strand transfer activity
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 295.29, ALogP 3.62, HBA 4, HBD 1, PSA 72.56, QED 0.78
Compound (SMILES): O=C(O)c1cc(-c2cccc(OCc3ccccc3)c2)[nH]n1
InChIKey: VRGJLAQKUUOLIR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 wild type integrase strand transfer activity
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 294.31, ALogP 3.35, HBA 3, HBD 2, PSA 75.21, QED 0.76
Compound (SMILES): O=C(O)c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]n1
InChIKey: YTCUAJQXEKPQMF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 wild type integrase 3'-processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 233.18, ALogP 1.68, HBA 4, HBD 2, PSA 109.12, QED 0.62
Compound (SMILES): COC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]n1
InChIKey: KXCFNKMJVAQREM-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.21, ALogP 1.77, HBA 5, HBD 1, PSA 98.12, QED 0.51
Compound (SMILES): O=C(O)c1cc(-c2cccc(OCc3ccccc3)c2)ns1
InChIKey: KRGFKHSVKOXQLT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 wild type integrase 3'-processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.36, ALogP 4.09, HBA 4, HBD 1, PSA 59.42, QED 0.77
Compound (SMILES): O=C(O)c1csnc1-c1cccc(OCc2ccccc2)c1
InChIKey: SROYBIVFJQQXIG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 wild type integrase 3'-processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.36, ALogP 4.09, HBA 4, HBD 1, PSA 59.42, QED 0.77
Compound (SMILES): O=C(Nc1ccc2c(c1)NC(=O)C(CCO)O2)C1CCN(c2cc(F)c(F)c(F)c2)CC1
InChIKey: OSJROQUTACPGAR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux by FLIPR
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 449.43, ALogP 3.04, HBA 5, HBD 3, PSA 90.9, QED 0.61
Compound (SMILES): N#Cc1ncc(C(=O)NCCc2ccccc2)c(NCC2CCCCC2)n1
InChIKey: ZAXIHIPNQZPMAW-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorometric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 363.47, ALogP 3.31, HBA 5, HBD 2, PSA 90.7, QED 0.79
Compound (SMILES): CN(CC1CCCCC1)c1nc(C#N)ncc1C(=O)NCCc1ccccc1
InChIKey: UXDKVFLANDNUJE-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorometric assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 377.49, ALogP 3.34, HBA 5, HBD 1, PSA 81.91, QED 0.8
Compound (SMILES): N#Cc1ncc(C(=O)NCCc2ccccc2)c(OCC2CCCCC2)n1
InChIKey: RQFQNQBNKTWWPR-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorometric assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 364.45, ALogP 3.28, HBA 5, HBD 1, PSA 87.9, QED 0.81
Compound (SMILES): CCN(CC)CC(=O)c1ccc(OC2Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: MAAACXQOEUETFU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in rat cortex by Ellman's method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 397.47, ALogP 3.41, HBA 6, HBD 0, PSA 65.07, QED 0.6
Compound (SMILES): CCN(C)CC(=O)c1ccc(OC2Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: WPQCAAPNEHULBQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in rat cortex by Ellman's method
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 383.44, ALogP 3.02, HBA 6, HBD 0, PSA 65.07, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1ccc(C(=O)CCN3CCCCC3)cc1)C2
InChIKey: MATSOBDAASYNOA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in rat cortex by Ellman's method
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 423.51, ALogP 3.95, HBA 6, HBD 0, PSA 65.07, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1ccc(C(=O)CCN3CCCC3)cc1)C2
InChIKey: INFNWACZAPRBOO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in rat cortex by Ellman's method
Measurement: IC50 = 4.16 nM (pChEMBL 8.380000114440918)
Descriptors: MW 409.48, ALogP 3.56, HBA 6, HBD 0, PSA 65.07, QED 0.62
Compound (SMILES): Fc1cccc(-c2c[nH]cn2)c1
InChIKey: JCZROCCJDLYESM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant indoleamine 2,3-dioxygenase in presence of L-tryptophan substrate
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 162.17, ALogP 2.22, HBA 1, HBD 1, PSA 28.68, QED 0.68
Compound (SMILES): CSc1ccccc1-c1c[nH]cn1
InChIKey: RRURLMAVQLDCAA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant indoleamine 2,3-dioxygenase in presence of L-tryptophan substrate
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 190.27, ALogP 2.8, HBA 2, HBD 1, PSA 28.68, QED 0.74
Compound (SMILES): c1ccc(Cn2cncc2-c2ccccc2)cc1
InChIKey: AWZYHJQWJWUOHS-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 234.3, ALogP 3.6, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): O=C(N/N=C1\C(=O)N(CC2CCCCC2)c2ccccc21)c1ccccc1
InChIKey: HTPDZRIIOLCPPS-ATJXCDBQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells by [35S]GTPgammaS assay
Measurement: EC50 = 62.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 361.45, ALogP 3.75, HBA 3, HBD 1, PSA 61.77, QED 0.84
Compound (SMILES): O=C(N/N=C1\C(=O)N(Cc2ccccc2)c2ccccc21)c1ccccc1
InChIKey: AKJVDQMMJDIJGQ-ATJXCDBQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells co-expressing AP-1 response element after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 355.4, ALogP 3.37, HBA 3, HBD 1, PSA 61.77, QED 0.73
Compound (SMILES): O=C(N/N=C1\C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1ccccc1
InChIKey: DLJZBXMSHYNPDZ-GFMRDNFCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells by [35S]GTPgammaS assay
Measurement: EC50 = 895.6 nM (pChEMBL 6.050000190734863)
Descriptors: MW 389.84, ALogP 4.02, HBA 3, HBD 1, PSA 61.77, QED 0.68
Compound (SMILES): CCCCCCN1C(=O)/C(=N\NC(=O)c2ccccc2)c2cccc(C)c21
InChIKey: HJZZJIDUNVHIMF-NMWGTECJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTPgammaS assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 363.46, ALogP 4.06, HBA 3, HBD 1, PSA 61.77, QED 0.6
Compound (SMILES): CC(C)Oc1ccc(CCNS(=O)(=O)c2cc(C(=N)N)ccc2O)cc1
InChIKey: ILWODHHPEYOWDF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by Dixon-plot method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 377.47, ALogP 1.98, HBA 5, HBD 4, PSA 125.5, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(CCNS(=O)(=O)c2cc(C(=N)N)ccc2O)cc1
InChIKey: NLBOMTJDUIVSSP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by Dixon-plot method
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 375.49, ALogP 2.49, HBA 4, HBD 4, PSA 116.27, QED 0.46
Compound (SMILES): CC(C)c1ccc(CCNS(=O)(=O)c2cccc(C(=N)N)c2)cc1
InChIKey: HMBXCGWDHUVNKU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by Dixon-plot method
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 345.47, ALogP 2.62, HBA 3, HBD 3, PSA 96.04, QED 0.53
Compound (SMILES): CC(C)c1ccc(CCNS(=O)(=O)c2cc(C(=N)N)ccc2Cl)cc1
InChIKey: GCHOSJGXMHKADP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by Dixon-plot method
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 379.91, ALogP 3.27, HBA 3, HBD 3, PSA 96.04, QED 0.51
Compound (SMILES): COc1ccc(C(=N)N)cc1S(=O)(=O)NCCc1ccc(C(C)C)cc1
InChIKey: DGZLWYDZOJFNEA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by Dixon-plot method
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.49, ALogP 2.62, HBA 4, HBD 3, PSA 105.27, QED 0.49
Compound (SMILES): C[C@H](Nc1ncc(F)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cn1
InChIKey: ZVDOVCKXUJFELK-VIFPVBQESA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA phosphorylation in human MVF10A cells overexpressing TrkA deletion mutant after 75 mins
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 357.37, ALogP 3.67, HBA 6, HBD 3, PSA 91.41, QED 0.62
Compound (SMILES): C[C@H](Nc1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cn1
InChIKey: OJZRYNOBGQMTOS-VIFPVBQESA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA phosphorylation in human MVF10A cells overexpressing TrkA deletion mutant after 75 mins
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 373.82, ALogP 4.18, HBA 6, HBD 3, PSA 91.41, QED 0.6
Compound (SMILES): CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)ncc2Cl)n[nH]1
InChIKey: LBVKEEFIPBQIMD-JTQLQIEISA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA phosphorylation in human MVF10A cells overexpressing TrkA deletion mutant after 75 mins
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 391.84, ALogP 4.09, HBA 7, HBD 3, PSA 100.64, QED 0.56
Compound (SMILES): CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)nc(NC[C@@H](O)CO)c2Cl)n[nH]1
InChIKey: DDHJVOBBPHLDFD-WCQYABFASA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA phosphorylation in human MVF10A cells overexpressing TrkA deletion mutant after 75 mins
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 480.93, ALogP 2.86, HBA 10, HBD 6, PSA 153.13, QED 0.24
Compound (SMILES): CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)nc(OC(CO)CO)c2Cl)n[nH]1
InChIKey: CZCROGVITASFKE-NSHDSACASA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA phosphorylation in human MVF10A cells overexpressing TrkA deletion mutant after 75 mins
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 481.92, ALogP 2.82, HBA 10, HBD 5, PSA 150.33, QED 0.28
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(=O)NCCNCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1
InChIKey: TUMFLMZHCVJRAN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 497.6, ALogP 0.57, HBA 7, HBD 5, PSA 162.57, QED 0.3
Compound (SMILES): O=C(NCCSSCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: DWRLFPOSPUWKDE-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 587.55, ALogP 3.05, HBA 8, HBD 4, PSA 150.54, QED 0.23
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(=O)NCCSSCCNC(=O)NS(=O)(=O)c2cccc(C)c2)c1
InChIKey: STZYRUHZZBAWLL-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver fructose-1,6-bisphosphatase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 546.72, ALogP 2.36, HBA 8, HBD 4, PSA 150.54, QED 0.25
Compound (SMILES): N[C@H](C(=O)O)[C@H](Cc1ccccc1)C(=O)O
InChIKey: KMVYGTIPJNGNRD-IUCAKERBSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of [3H]-D-Asp uptake at human EAAT1 expressed in HEK293 cells measured after 3 mins by TopCount method
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 223.23, ALogP 0.34, HBA 3, HBD 3, PSA 100.62, QED 0.67
Compound (SMILES): Cc1cc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)ccc1C(=O)O
InChIKey: USJOBWDHNSUTQH-ZCYQVOJMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 435.95, ALogP 5.19, HBA 3, HBD 3, PSA 69.56, QED 0.5
Compound (SMILES): O=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)cc1F
InChIKey: QCPSPGIFNYOACL-URXFXBBRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 439.91, ALogP 5.02, HBA 3, HBD 3, PSA 69.56, QED 0.5
Compound (SMILES): COc1cc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)ccc1C(=O)O
InChIKey: KGGCGHBFJHUWOQ-UPVQGACJSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 451.95, ALogP 4.89, HBA 4, HBD 3, PSA 78.79, QED 0.48
Compound (SMILES): CC(C)Oc1cc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)ccc1C(=O)O
InChIKey: GIANIUAUTNMTHQ-AHWVRZQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 480, ALogP 5.67, HBA 4, HBD 3, PSA 78.79, QED 0.39
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3ccccc3)nc12
InChIKey: XYLFLTOUNVLVOX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 268.32, ALogP 2.28, HBA 4, HBD 1, PSA 63.57, QED 0.79
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3ccccc3O)nc12
InChIKey: LWPFLYVDEFNFBW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 284.32, ALogP 1.98, HBA 5, HBD 2, PSA 83.8, QED 0.77
Compound (SMILES): CC(C)Nc1cc(Cl)nc2c(C#N)cnn12
InChIKey: HFTLYNKTSANXFA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A by radiometric assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 235.68, ALogP 2.07, HBA 5, HBD 1, PSA 66.01, QED 0.81
Compound (SMILES): CC(C)Nc1cc(N[C@H]2CC[C@H](N)CC2)nc2c(C#N)cnn12
InChIKey: FOESVLPZMGVWBM-JOCQHMNTSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A by radiometric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 313.41, ALogP 2.1, HBA 7, HBD 3, PSA 104.06, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1)c1n[nH]c2ccccc12
InChIKey: XQJXNILPLUCHQG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A by radiometric assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 237.26, ALogP 2.82, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2n[nH]c3ccccc23)cc1
InChIKey: MNHPHKFLWAPNOV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A by radiometric assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 316.34, ALogP 1.46, HBA 4, HBD 3, PSA 117.94, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1)c1cc[nH]n1
InChIKey: WMZYZYFPPQOFKY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 187.2, ALogP 1.66, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): Nc1c[nH]nc1C(=O)Nc1ccc(F)cc1
InChIKey: MHDUXNMHCRWOIT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A by radiometric assay
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 220.21, ALogP 1.38, HBA 3, HBD 3, PSA 83.8, QED 0.71
Compound (SMILES): CC(=O)Nc1c[nH]nc1C(=O)Nc1ccc(F)cc1
InChIKey: CWQKPKYIMQTGJK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A by radiometric assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 262.24, ALogP 1.76, HBA 3, HBD 3, PSA 86.88, QED 0.79
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(CN3CCOCC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)nc1
InChIKey: OBCGDMIPKZHFCD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced activation
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 534.46, ALogP 5.7, HBA 7, HBD 1, PSA 76.06, QED 0.33
Compound (SMILES): C[C@@H]1CN(Cc2nc(Nc3ccc(C(F)(F)F)cn3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)C[C@H](C)O1
InChIKey: MSKQELXBLADADB-IYBDPMFKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced activation
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 562.52, ALogP 6.48, HBA 7, HBD 1, PSA 76.06, QED 0.28
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)cn1
InChIKey: LUXPOZSCJAJCFN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced activation
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 435.33, ALogP 5.87, HBA 5, HBD 1, PSA 63.59, QED 0.41
Compound (SMILES): COCc1nc(Nc2ccc(C(F)(F)F)nc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIKey: KCZGWZYOGRIZEW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-induced activation
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 479.38, ALogP 6.01, HBA 6, HBD 1, PSA 72.82, QED 0.35
Compound (SMILES): N#Cc1ncc(C(=O)NCCc2ccccc2)c(NCC2CCC(F)(F)CC2)n1
InChIKey: YEOKXFGVPJIODJ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 399.45, ALogP 3.56, HBA 5, HBD 2, PSA 90.7, QED 0.74
Compound (SMILES): CC1(C)CCC(CNc2nc(C#N)ncc2C(=O)NCCc2ccccc2)CC1
InChIKey: ZLAPVQNLMNZLGF-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 391.52, ALogP 3.95, HBA 5, HBD 2, PSA 90.7, QED 0.75
Compound (SMILES): N#Cc1ncc(C(=O)NCCc2ccccc2)c(NCC2CCC3(CC2)CC3)n1
InChIKey: DONJICVWTATVDX-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 389.5, ALogP 3.7, HBA 5, HBD 2, PSA 90.7, QED 0.75
Compound (SMILES): COc1cc(NC(=O)c2cnc(C#N)nc2NCC2CCC3(CC2)CC3)c(-c2ccccc2)cc1OC
InChIKey: YIUAAJTVPXTPNW-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 497.6, ALogP 5.67, HBA 7, HBD 2, PSA 109.16, QED 0.41
Compound (SMILES): CN1CCC(Oc2ccc(NC(=O)c3cnc(C#N)nc3NCC3CCC4(CC3)CC4)c(-c3ccccc3)c2)CC1
InChIKey: PTUYLYPDSJMPGU-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorometric assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 550.71, ALogP 6.12, HBA 7, HBD 2, PSA 103.17, QED 0.35
Compound (SMILES): CCN(CC)CCC(=O)c1ccc(OC2Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: JOWBTMNHXTYWFA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in rat cortex by Ellman's method
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 411.5, ALogP 3.8, HBA 6, HBD 0, PSA 65.07, QED 0.55
Compound (SMILES): CCN(C)CCC(=O)c1ccc(OC2Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: ZQTCXVJEBYTDAF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in rat cortex by Ellman's method
Measurement: IC50 = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 397.47, ALogP 3.41, HBA 6, HBD 0, PSA 65.07, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1cccc(C(=O)CCN3CCCC3)c1)C2
InChIKey: FIIVANIWTPRMMG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in rat cortex by Ellman's method
Measurement: IC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 409.48, ALogP 3.56, HBA 6, HBD 0, PSA 65.07, QED 0.62
Compound (SMILES): CCN(CC)CCC(=O)c1cccc(OC2Cc3cc(OC)c(OC)cc3C2=O)c1
InChIKey: NPXDWWBCXAECOQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AchE in rat cortex by Ellman's method
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 411.5, ALogP 3.8, HBA 6, HBD 0, PSA 65.07, QED 0.55
Compound (SMILES): Oc1ccccc1-c1c[nH]cn1
InChIKey: BYAAMOMNSVKNMA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant indoleamine 2,3-dioxygenase in presence of L-tryptophan substrate
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 160.18, ALogP 1.78, HBA 2, HBD 2, PSA 48.91, QED 0.67
Compound (SMILES): Oc1cccc(O)c1-c1c[nH]cn1
InChIKey: VMNQZTQDHXFNPD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant indoleamine 2,3-dioxygenase in presence of L-tryptophan substrate
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 176.17, ALogP 1.49, HBA 3, HBD 3, PSA 69.14, QED 0.62
Compound (SMILES): Sc1cccc(-c2c[nH]cn2)c1
InChIKey: GZDISEVTMUIDGB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant indoleamine 2,3-dioxygenase in presence of L-tryptophan substrate
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 176.24, ALogP 2.37, HBA 2, HBD 2, PSA 28.68, QED 0.64
Compound (SMILES): Sc1ccc(-c2c[nH]cn2)cc1
InChIKey: PYCYXXICQDEFAY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant indoleamine 2,3-dioxygenase in presence of L-tryptophan substrate
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 176.24, ALogP 2.37, HBA 2, HBD 2, PSA 28.68, QED 0.64
Compound (SMILES): Sc1ccccc1-c1c[nH]cn1
InChIKey: DCVGMNGKJZRWTN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant indoleamine 2,3-dioxygenase in presence of L-tryptophan substrate
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 176.24, ALogP 2.37, HBA 2, HBD 2, PSA 28.68, QED 0.64
Compound (SMILES): CSc1cccc(-c2c[nH]cn2)c1
InChIKey: PWBYIFDHOLCAGB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant indoleamine 2,3-dioxygenase in presence of L-tryptophan substrate
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 190.27, ALogP 2.8, HBA 2, HBD 1, PSA 28.68, QED 0.74
Compound (SMILES): Fc1ccc(-c2c[nH]cn2)cc1
InChIKey: QYDAFWKRBZYBOB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 162.17, ALogP 2.22, HBA 1, HBD 1, PSA 28.68, QED 0.68
Compound (SMILES): CCCCCCN1C(=O)/C(=N\NC(=O)c2ccccc2)c2cccc(Cl)c21
InChIKey: SIELLYJORFCFRS-NKFKGCMQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTPgammaS assay
Measurement: EC50 = 645.5 nM (pChEMBL 6.190000057220459)
Descriptors: MW 383.88, ALogP 4.4, HBA 3, HBD 1, PSA 61.77, QED 0.57
Compound (SMILES): CCCCCCN1C(=O)/C(=N\NC(=O)c2ccccc2)c2cc(F)ccc21
InChIKey: SIZWMXXVQDVFGE-NMWGTECJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTPgammaS assay
Measurement: EC50 = 186.9 nM (pChEMBL 6.730000019073486)
Descriptors: MW 367.42, ALogP 3.89, HBA 3, HBD 1, PSA 61.77, QED 0.6
Compound (SMILES): CC(C)c1ccc(CCN(C)S(=O)(=O)c2cc(C(=N)N)ccc2O)cc1
InChIKey: VDQWRDKJEXBYMS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by Dixon-plot method
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 375.49, ALogP 2.66, HBA 4, HBD 3, PSA 107.48, QED 0.51
Compound (SMILES): CC(C)c1ccc(CCNS(=O)(=O)c2cc(/C(N)=N/O)ccc2O)cc1
InChIKey: ASNUTIDHFQHDTJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by Dixon-plot method
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 377.47, ALogP 2.13, HBA 5, HBD 4, PSA 125.01, QED 0.25
Compound (SMILES): CC(C)c1ccc(CCN(CC(=O)O)S(=O)(=O)c2cc(C(=N)N)ccc2O)cc1
InChIKey: RBLXIFLLKCPPHV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by Dixon-plot method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 419.5, ALogP 2.12, HBA 5, HBD 4, PSA 144.78, QED 0.36
Compound (SMILES): CC(C)c1ccc(CCN(CC(=O)O)S(=O)(=O)c2cc(/C(N)=N/O)ccc2O)cc1
InChIKey: UVQWIZQLDXVRAJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by Dixon-plot method
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 435.5, ALogP 1.93, HBA 6, HBD 4, PSA 153.52, QED 0.2