lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)NC(=N)NCCC[C@H](NC(=O)[C@@H](C)NC(C)=O)C(=O)O
InChIKey: NCJDTPAQHOTYSV-APPZFPTMSA-N
Target: Chitinase C1 (SINGLE PROTEIN), Serratia marcescens
UniProt: Q700B8
Assay: Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiC
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.37, ALogP -1.69, HBA 5, HBD 7, PSA 172.51, QED 0.16
Compound (SMILES): O=c1c(Cc2ccc(-c3ccccc3)cc2)c(-c2ccc(O)cc2)oc2cc(O)ccc12
InChIKey: AMBSKUOANQGADA-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human cloned LMW-PTP isoform 1 expressed in Escherichia coli TB1 by mixed type inhibition assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 420.46, ALogP 6.13, HBA 4, HBD 2, PSA 70.67, QED 0.37
Compound (SMILES): CCCc1c(OCCCn2ccc3cc(OC(C)(C)C(=O)O)ccc32)ccc2cc(C(C)=O)ccc12
InChIKey: SWQBIHVDQPNCHW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.6, ALogP 6.66, HBA 5, HBD 1, PSA 77.76, QED 0.19
Compound (SMILES): CCCc1c(OCCCn2ccc3cc(OC(C)(C)C(=O)O)ccc32)ccc2cc(C(=O)c3ccncc3)ccc12
InChIKey: ASRAVNHIRAGAPY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 550.66, ALogP 7.08, HBA 6, HBD 1, PSA 90.65, QED 0.13
Compound (SMILES): CCCc1c(OCCCn2ccc3cc(OC(C)(C)C(=O)O)ccc32)ccc2cc(C(=O)c3ccoc3)ccc12
InChIKey: PJYNONFDCUUQAK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.63, ALogP 7.28, HBA 6, HBD 1, PSA 90.9, QED 0.13
Compound (SMILES): CCCc1c(OCCCn2ccc3cc(OC(C)(C)C(=O)O)ccc32)ccc2cc(C(=O)c3ccc(F)cc3)ccc12
InChIKey: SCLNIDPRJOOLIA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.66, ALogP 7.83, HBA 5, HBD 1, PSA 77.76, QED 0.12
Compound (SMILES): CCCc1c(OCCCn2ccc3cc(OC(C)(C)C(=O)O)ccc32)ccc2cc(C(=O)c3ccc(OC)cc3)ccc12
InChIKey: WOWBRDLZQYZSSW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.69, ALogP 7.7, HBA 6, HBD 1, PSA 86.99, QED 0.11
Compound (SMILES): CCCc1cc(C(=O)c2ccc3ccccc3c2)ccc1OCCCn1ccc2cc(OC(C)(C)C(=O)O)ccc21
InChIKey: VQGNVKUGPFRTCG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.67, ALogP 7.69, HBA 5, HBD 1, PSA 77.76, QED 0.13
Compound (SMILES): CCCc1cc(C(=O)c2ccc3ccccc3c2)ccc1OCCCn1ccc2c(OC(C)(C)C(=O)O)cccc21
InChIKey: GPTWEMFMXWCRLE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.67, ALogP 7.69, HBA 5, HBD 1, PSA 77.76, QED 0.13
Compound (SMILES): CCCc1cc(C(=O)c2ccc(-c3ccccc3)cc2)ccc1OCCCn1ccc2cc(OC(C)(C)C(=O)O)ccc21
InChIKey: JBBZQIJFWIZEKV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.71, ALogP 8.2, HBA 5, HBD 1, PSA 77.76, QED 0.11
Compound (SMILES): CCCc1cc(C(=O)c2ccc(-c3ccccc3)cc2)ccc1OCCCn1ccc2c(OC(C)(C)C(=O)O)cccc21
InChIKey: WYIDWASMEIZPJM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.71, ALogP 8.2, HBA 5, HBD 1, PSA 77.76, QED 0.11
Compound (SMILES): CCCc1cc(C(=O)c2ccccc2)ccc1OCCCn1ccc2cc(OC(C)(C)C(=O)O)ccc21
InChIKey: YUURYKACPBNBBB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 499.61, ALogP 6.54, HBA 5, HBD 1, PSA 77.76, QED 0.18
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)N1Cc2ccccc2C1
InChIKey: VWKRRCNHGXGMJQ-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 312.37, ALogP 0.76, HBA 4, HBD 1, PSA 90.43, QED 0.89
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1Cc2ccccc2C1
InChIKey: IHHYZDAZOXJYIO-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 326.4, ALogP 1.15, HBA 4, HBD 1, PSA 90.43, QED 0.9
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCCC(=O)N1Cc2ccccc2C1
InChIKey: DHJQGELJULZCPM-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 340.43, ALogP 1.54, HBA 4, HBD 1, PSA 90.43, QED 0.88
Compound (SMILES): COC(=O)Nc1ccc2c(c1)oc1cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc12
InChIKey: SKLOAVPDSDQCQV-KRWDZBQOSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 420.44, ALogP 3.15, HBA 6, HBD 3, PSA 134.94, QED 0.56
Compound (SMILES): CC1(C)C(=O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: QGWDYPREORDRIT-LPXJIFNVSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of CE1 in human liver microsomes using 2-(2-Benzoyl-3-methoxyphenyl) benzothiazole as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by LC-UV analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.68, ALogP 6.62, HBA 3, HBD 1, PSA 71.44, QED 0.47
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccccc1F
InChIKey: RJCJFIHQNXKYNT-JXLXBRSFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 > 681 nM (pChEMBL 6.166999816894531)
Descriptors: MW 165.21, ALogP 1.89, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccccc1Cl
InChIKey: OAHBKIWUFOWQEL-JXLXBRSFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 181.67, ALogP 2.4, HBA 1, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccccc1Br
InChIKey: SYDKDXKLTMXNAA-JXLXBRSFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 226.12, ALogP 2.51, HBA 1, HBD 1, PSA 26.02, QED 0.82
Compound (SMILES): Cl.NCC1CC1c1ccccc1Br
InChIKey: SYDKDXKLTMXNAA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 226.12, ALogP 2.51, HBA 1, HBD 1, PSA 26.02, QED 0.82
Compound (SMILES): Cc1ccccc1[C@H]1C[C@@H]1CN.Cl
InChIKey: UHSZVUMRRQOIGH-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 161.25, ALogP 2.06, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): COc1ccccc1[C@H]1C[C@@H]1CN.Cl
InChIKey: XGOIYCUUVHIMKE-SCYNACPDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 177.25, ALogP 1.76, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccccc1O
InChIKey: MCWUEFGUKMGICK-JXLXBRSFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 163.22, ALogP 1.45, HBA 2, HBD 2, PSA 46.25, QED 0.69
Compound (SMILES): Cc1cc(Nc2ccc(C)c(F)c2)n2ncnc2n1
InChIKey: ZTGNBWNHMITCPC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 257.27, ALogP 2.62, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): COc1ccc(N(C)c2nc(Cl)nc3ccccc23)cc1
InChIKey: CIPVUQSDDVFBPO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta in human SH-SY5Y cells preincubated for 60 mins followed by PDGF stimulation and measured after 10 mins by ELISA
Measurement: IC50 = 76.6 nM (pChEMBL 7.119999885559082)
Descriptors: MW 299.76, ALogP 4.06, HBA 4, HBD 0, PSA 38.25, QED 0.68
Compound (SMILES): CCCc1cc(C(=O)c2ccccc2)ccc1OCCCn1ccc2c(OC(C)(C)C(=O)O)cccc21
InChIKey: YNRZHOKTFKAHKG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.61, ALogP 6.54, HBA 5, HBD 1, PSA 77.76, QED 0.18
Compound (SMILES): CCCc1cc(C(=O)c2ccc(F)cc2)ccc1OCCCn1ccc2cc(OC(C)(C)C(=O)O)ccc21
InChIKey: SLFUBDNHUUYAGD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.6, ALogP 6.68, HBA 5, HBD 1, PSA 77.76, QED 0.17
Compound (SMILES): CCCc1cc(C(=O)c2ccc(OC)cc2)ccc1OCCCn1ccc2cc(OC(C)(C)C(=O)O)ccc21
InChIKey: LVPGETDKDGGUPG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 529.63, ALogP 6.54, HBA 6, HBD 1, PSA 86.99, QED 0.16
Compound (SMILES): CCCc1c(OCCCN2CCCc3c(OC(C)(C)C(=O)O)cccc32)ccc2cc(C(=O)c3ccccc3)ccc12
InChIKey: ITOWIDRWCNSSCV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 565.71, ALogP 7.49, HBA 5, HBD 1, PSA 76.07, QED 0.14
Compound (SMILES): CCCc1c(OCCCN2CCCc3cc(OC(C)(C)C(=O)O)ccc32)ccc2cc(C(=O)c3ccccc3)ccc12
InChIKey: YKQQRVXBJOWHCU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 565.71, ALogP 7.49, HBA 5, HBD 1, PSA 76.07, QED 0.14
Compound (SMILES): CCCc1cc(C(=O)c2ccc(-c3ccccc3)cc2)ccc1OCCCN1CCCc2c(OC(C)(C)C(=O)O)cccc21
InChIKey: JWJGBYOYIUOQEB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 591.75, ALogP 8, HBA 5, HBD 1, PSA 76.07, QED 0.13
Compound (SMILES): CCCc1cc(C(=O)c2ccc(-c3ccccc3)cc2)ccc1OCCCN1CCCc2cc(OC(C)(C)C(=O)O)ccc21
InChIKey: IZSBRVOEQIGBIC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 591.75, ALogP 8, HBA 5, HBD 1, PSA 76.07, QED 0.13
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc2cc(Br)ccc2c1
InChIKey: LDEONHKKHKVPNL-GZIVZEMBSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of N-terminal His6-tagged SIRT1 (156 to 664 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 543.01, ALogP 5.3, HBA 4, HBD 3, PSA 81.92, QED 0.31
Compound (SMILES): N[C@@H](CCC(=O)N1Cc2ccccc2C1)C(=O)N1CCSC1
InChIKey: JNOFOYMRNFHINU-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 319.43, ALogP 1.17, HBA 4, HBD 1, PSA 66.64, QED 0.9
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: BZVWGGYWRGKJIX-QJHJCNPRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 1.19, HBA 4, HBD 1, PSA 90.43, QED 0.89
Compound (SMILES): COc1cc2c(cc1OC)C(C(C)C)N(C(=O)CC[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2.O=C(O)C(F)(F)F
InChIKey: GJIFNLNADSOCOY-HAHMTZEBSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 442.56, ALogP 2.41, HBA 6, HBD 1, PSA 108.89, QED 0.69
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1cccc(F)c1
InChIKey: AXSMTSASKAIQRQ-GHXDPTCOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 165.21, ALogP 1.89, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1cccc(Cl)c1
InChIKey: RDEMTRGFRJXDQJ-GHXDPTCOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1886 nM (pChEMBL 5.71999979019165)
Descriptors: MW 181.67, ALogP 2.4, HBA 1, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1cccc(Br)c1
InChIKey: VBAWDFKNXJATPL-GHXDPTCOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 226.12, ALogP 2.51, HBA 1, HBD 1, PSA 26.02, QED 0.82
Compound (SMILES): Cc1cccc([C@H]2C[C@@H]2CN)c1.Cl
InChIKey: KNMQSIXWQIRNCP-NDXYWBNTSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 161.25, ALogP 2.06, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1cccc(C(F)(F)F)c1
InChIKey: OCWIKOKDXHQKGG-GHXDPTCOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1485 nM (pChEMBL 5.829999923706055)
Descriptors: MW 215.22, ALogP 2.77, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): COc1cccc([C@H]2C[C@@H]2CN)c1.Cl
InChIKey: ABWWRNPKXWVLTE-FOKYBFFNSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 177.25, ALogP 1.76, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1cccc(O)c1
InChIKey: LHXCXWVHXOBEJM-GHXDPTCOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 163.22, ALogP 1.45, HBA 2, HBD 2, PSA 46.25, QED 0.69
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccc(F)cc1
InChIKey: LPQAVKPTKBXDEY-GHXDPTCOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 165.21, ALogP 1.89, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccc(Cl)cc1
InChIKey: PRZAIAIMOMXLFZ-GHXDPTCOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 4482 nM (pChEMBL 5.349999904632568)
Descriptors: MW 181.67, ALogP 2.4, HBA 1, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)N)C(=O)O
InChIKey: IIESJRORKKINMK-SVXFZJLFSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of human recombinant SIRT6 assessed as 7-amino-4-methylcoumarin labelled Arg-His-Lys-Lys(epsilon-acetyl) substrate deacetylation after 90 mins by Fluor-de-Lys assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 647.91, ALogP 0.39, HBA 9, HBD 8, PSA 217.77, QED 0.06
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccccc2O1.Cl
InChIKey: OVZNBKNSGUGLFD-VVBGOIRUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat brain cortex membrane
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 219.28, ALogP 1.92, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): CN1CCC[C@@H]1[C@H]1COc2ccccc2O1.Cl
InChIKey: OVZNBKNSGUGLFD-HTMVYDOJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAchR in rat brain cortex membrane
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 219.28, ALogP 1.92, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1COc2ccccc2O1.Cl
InChIKey: OVZNBKNSGUGLFD-HTKOBJQYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAchR in rat brain cortex membrane
Measurement: Ki = 43800 nM (pChEMBL 4.360000133514404)
Descriptors: MW 219.28, ALogP 1.92, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2ccccc2O1.Cl
InChIKey: OVZNBKNSGUGLFD-SMDQHNSPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAchR in rat brain cortex membrane
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 219.28, ALogP 1.92, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): Cl.c1ccc2c(c1)OC[C@@H]([C@@H]1CCCN1)O2
InChIKey: BSZIIHKANYLXEL-CSDGMEMJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAchR in rat brain cortex membrane
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 205.26, ALogP 1.58, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): Cl.c1ccc2c(c1)OC[C@H]([C@H]1CCCN1)O2
InChIKey: BSZIIHKANYLXEL-WYUVZMMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAchR in rat brain cortex membrane
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 205.26, ALogP 1.58, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): Cl.c1ccc2c(c1)OC[C@@H]([C@H]1CCCN1)O2
InChIKey: BSZIIHKANYLXEL-KATIXKQHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAchR in rat brain cortex membrane
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 205.26, ALogP 1.58, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): Cl.c1ccc2c(c1)OC[C@H]([C@@H]1CCCN1)O2
InChIKey: BSZIIHKANYLXEL-PKKHVXKMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAchR in rat brain cortex membrane
Measurement: Ki = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 205.26, ALogP 1.58, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): c1ccc2ncc(N3CCCNCC3)cc2c1
InChIKey: ITPXKRKCDRCWLZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 227.31, ALogP 2.03, HBA 3, HBD 1, PSA 28.16, QED 0.81
Compound (SMILES): COc1cc(O)cc(CCc2cccc(O)c2)c1
InChIKey: VYQXIUVIYICVCM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Modulation of GABAA alpha1beta3gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of EC3 to 10 GABA-induced chloride ion current at holding potential -70 mV by two-microelectrode voltage clamp assay
Measurement: EC50 = 67200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 244.29, ALogP 2.89, HBA 3, HBD 2, PSA 49.69, QED 0.87
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(C(=O)OCC)ncn1-2
InChIKey: ZSEDMNMFODMQRD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity to human GABAA alpha3beta3gamma2 receptor expressed in HEK293 cells assessed as GABA-induced membrane potential change preincubated for 3 mins followed by addition of GABA measured after 3 mins by FLIPR assay
Measurement: EC50 = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 356.39, ALogP 2.78, HBA 6, HBD 0, PSA 69.37, QED 0.53
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(C(=O)OCC)ncn1-2
InChIKey: DANIDPUWXPDMNG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity to human GABAA alpha3beta3gamma2 receptor expressed in HEK293 cells assessed as GABA-induced membrane potential change preincubated for 3 mins followed by addition of GABA measured after 3 mins by FLIPR assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 373.39, ALogP 3.52, HBA 5, HBD 0, PSA 56.48, QED 0.52
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nnc(C)n1-2
InChIKey: LOZNAQDBHKVLRN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 332.79, ALogP 3.56, HBA 4, HBD 0, PSA 43.07, QED 0.64
Compound (SMILES): c1ccc2ncc(N3CCCNCC3)cc2c1
InChIKey: ITPXKRKCDRCWLZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 227.31, ALogP 2.03, HBA 3, HBD 1, PSA 28.16, QED 0.81
Compound (SMILES): COc1cc(O)cc(CCc2cccc(O)c2)c1
InChIKey: VYQXIUVIYICVCM-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Modulation of GABAA alpha3beta2gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of EC3 to 10 GABA-induced chloride ion current at holding potential -70 mV by two-microelectrode voltage clamp assay
Measurement: EC50 = 67300 nM (pChEMBL 4.170000076293945)
Descriptors: MW 244.29, ALogP 2.89, HBA 3, HBD 2, PSA 49.69, QED 0.87
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(C(=O)OCC)ncn1-2
InChIKey: ZSEDMNMFODMQRD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity to human GABAA alpha1beta3gamma2 receptor expressed in HEK293 cells assessed as GABA-induced membrane potential change preincubated for 3 mins followed by addition of GABA measured after 3 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 356.39, ALogP 2.78, HBA 6, HBD 0, PSA 69.37, QED 0.53
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(C(=O)OCC)ncn1-2
InChIKey: DANIDPUWXPDMNG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity to human GABAA alpha1beta3gamma2 receptor expressed in HEK293 cells assessed as GABA-induced membrane potential change preincubated for 3 mins followed by addition of GABA measured after 3 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 373.39, ALogP 3.52, HBA 5, HBD 0, PSA 56.48, QED 0.52
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nnc(C)n1-2
InChIKey: LOZNAQDBHKVLRN-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 332.79, ALogP 3.56, HBA 4, HBD 0, PSA 43.07, QED 0.64
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccccc2O1.Cl
InChIKey: OVZNBKNSGUGLFD-VVBGOIRUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAchR in rat brain cortex membrane
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 219.28, ALogP 1.92, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): CN1CCC[C@@H]1[C@H]1COc2ccccc2O1.Cl
InChIKey: OVZNBKNSGUGLFD-HTMVYDOJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat brain cortex membrane
Measurement: Ki = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 219.28, ALogP 1.92, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): COc1cc(O)ccc1-c1ccc2c(-c3nc4c(N5CCN(C)CC5)cccc4[nH]3)n[nH]c2c1
InChIKey: RQXOBAMSPDGWSL-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 expressed in baculovirus infected Sf9 insect cells/full length recombinant truncated cyclin A expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by [32P]ATP based scintillation counting analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 454.53, ALogP 4.24, HBA 6, HBD 3, PSA 93.3, QED 0.38
Compound (SMILES): COc1cc(O)cc(CCc2cccc(O)c2)c1
InChIKey: VYQXIUVIYICVCM-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Modulation of GABAA alpha2beta2gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of EC3 to 10 GABA-induced chloride ion current at holding potential -70 mV by two-microelectrode voltage clamp assay
Measurement: EC50 = 80800 nM (pChEMBL 4.090000152587891)
Descriptors: MW 244.29, ALogP 2.89, HBA 3, HBD 2, PSA 49.69, QED 0.87
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(C(=O)OCC)ncn1-2
InChIKey: ZSEDMNMFODMQRD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-flunitrazepam from human GABAA alpha1beta3gamma2 expressed in HEK293T cells by liquid scintillation counting method
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 356.39, ALogP 2.78, HBA 6, HBD 0, PSA 69.37, QED 0.53
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nnc(C)n1-2
InChIKey: LOZNAQDBHKVLRN-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 332.79, ALogP 3.56, HBA 4, HBD 0, PSA 43.07, QED 0.64
Compound (SMILES): COc1cc(O)cc(CCc2cccc(O)c2)c1
InChIKey: VYQXIUVIYICVCM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Modulation of GABAA alpha1beta3gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of EC3 to 10 GABA-induced chloride ion current at holding potential -70 mV by two-microelectrode voltage clamp assay
Measurement: EC50 = 67200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 244.29, ALogP 2.89, HBA 3, HBD 2, PSA 49.69, QED 0.87
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(C(=O)OCC)ncn1-2
InChIKey: ZSEDMNMFODMQRD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity to human GABAA alpha3beta3gamma2 receptor expressed in HEK293 cells assessed as GABA-induced membrane potential change preincubated for 3 mins followed by addition of GABA measured after 3 mins by FLIPR assay
Measurement: EC50 = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 356.39, ALogP 2.78, HBA 6, HBD 0, PSA 69.37, QED 0.53
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(C(=O)OCC)ncn1-2
InChIKey: DANIDPUWXPDMNG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity to human GABAA alpha3beta3gamma2 receptor expressed in HEK293 cells assessed as GABA-induced membrane potential change preincubated for 3 mins followed by addition of GABA measured after 3 mins by FLIPR assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 373.39, ALogP 3.52, HBA 5, HBD 0, PSA 56.48, QED 0.52
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nnc(C)n1-2
InChIKey: LOZNAQDBHKVLRN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 332.79, ALogP 3.56, HBA 4, HBD 0, PSA 43.07, QED 0.64
Compound (SMILES): COc1cc(O)cc(CCc2cccc(O)c2)c1
InChIKey: VYQXIUVIYICVCM-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Modulation of GABAA alpha3beta2gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of EC3 to 10 GABA-induced chloride ion current at holding potential -70 mV by two-microelectrode voltage clamp assay
Measurement: EC50 = 67300 nM (pChEMBL 4.170000076293945)
Descriptors: MW 244.29, ALogP 2.89, HBA 3, HBD 2, PSA 49.69, QED 0.87
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(C(=O)OCC)ncn1-2
InChIKey: ZSEDMNMFODMQRD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity to human GABAA alpha1beta3gamma2 receptor expressed in HEK293 cells assessed as GABA-induced membrane potential change preincubated for 3 mins followed by addition of GABA measured after 3 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 356.39, ALogP 2.78, HBA 6, HBD 0, PSA 69.37, QED 0.53
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(C(=O)OCC)ncn1-2
InChIKey: DANIDPUWXPDMNG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity to human GABAA alpha1beta3gamma2 receptor expressed in HEK293 cells assessed as GABA-induced membrane potential change preincubated for 3 mins followed by addition of GABA measured after 3 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 373.39, ALogP 3.52, HBA 5, HBD 0, PSA 56.48, QED 0.52
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nnc(C)n1-2
InChIKey: LOZNAQDBHKVLRN-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 332.79, ALogP 3.56, HBA 4, HBD 0, PSA 43.07, QED 0.64
Compound (SMILES): COc1cc(O)cc(CCc2cccc(O)c2)c1
InChIKey: VYQXIUVIYICVCM-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Modulation of GABAA alpha2beta2gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as potentiation of EC3 to 10 GABA-induced chloride ion current at holding potential -70 mV by two-microelectrode voltage clamp assay
Measurement: EC50 = 80800 nM (pChEMBL 4.090000152587891)
Descriptors: MW 244.29, ALogP 2.89, HBA 3, HBD 2, PSA 49.69, QED 0.87
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(C(=O)OCC)ncn1-2
InChIKey: ZSEDMNMFODMQRD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-flunitrazepam from human GABAA alpha1beta3gamma2 expressed in HEK293T cells by liquid scintillation counting method
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 356.39, ALogP 2.78, HBA 6, HBD 0, PSA 69.37, QED 0.53
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nnc(C)n1-2
InChIKey: LOZNAQDBHKVLRN-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 332.79, ALogP 3.56, HBA 4, HBD 0, PSA 43.07, QED 0.64
Compound (SMILES): COc1cc(/C=C/C(=O)O)cc(Br)c1O
InChIKey: NGBVBJQUJJKRGF-NSCUHMNNSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 273.08, ALogP 2.26, HBA 3, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccccc2O1.Cl
InChIKey: OVZNBKNSGUGLFD-VVBGOIRUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-Bungarotoxin from alpha-7 nAchR in rat brain cortex membrane
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 219.28, ALogP 1.92, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): CN1CCC[C@@H]1[C@H]1COc2ccccc2O1.Cl
InChIKey: OVZNBKNSGUGLFD-HTMVYDOJSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]alpha-Bungarotoxin from alpha-7 nAChR in rat brain cortex membranes
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 219.28, ALogP 1.92, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): COc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)CO2
InChIKey: ROFMCPHQNWGXGE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay
Measurement: IC50 < 6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 436.51, ALogP 3.22, HBA 6, HBD 2, PSA 88.71, QED 0.56
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1ccc(Cl)c2ccccc12
InChIKey: CZNZAYFZVJFITK-NMWGTECJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor expressed in CHO cells assessed as inhibition of cAMP accumulation
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 419.02, ALogP 6.41, HBA 4, HBD 0, PSA 24.83, QED 0.5
Compound (SMILES): CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccc(F)cc2C1
InChIKey: DSPGFBKVTVUENE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of MRCKalpha
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 424.48, ALogP 3.35, HBA 5, HBD 2, PSA 79.48, QED 0.61
Compound (SMILES): NC(=O)c1sc(-n2cnc3ccccc32)cc1OCc1ccccc1C(F)(F)F
InChIKey: ITAJXWHXKVYGCF-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.41, ALogP 4.78, HBA 5, HBD 1, PSA 70.14, QED 0.51
Compound (SMILES): CN(C)CCOc1cccc(Nc2nccc(-c3c(-c4cccc(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c1
InChIKey: FIAQPPISVBLQLY-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human GST-rTEV-tagged insulin receptor (979 to 1382 residues) expressed in baculovirus infected insect Sf9 cells assessed as decrease in biotin-aminohexyl-AEEEEYMMMMAKKKK-NH2 phosphorylation after 1 hr by fluorometer
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 605.65, ALogP 6.67, HBA 8, HBD 2, PSA 96.68, QED 0.18
Compound (SMILES): O=C(Nc1c(F)cccc1F)c1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc(N4CCC(N5CCCCC5)CC4)cc3)n2)c1
InChIKey: NVKNRLYOPWKSFW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human GST-rTEV-tagged IGF1R (957 to 1367 residues) expressed in baculovirus infected insect Sf9 cells assessed as decrease in biotin-aminohexyl-AEEEEYMMMMAKKKK-NH2 phosphorylation after 1 hr by fluorometer
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 684.79, ALogP 8.19, HBA 8, HBD 2, PSA 90.69, QED 0.17
Compound (SMILES): COc1cc(N2CCC(N3CCCCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIKey: GYHFAWCGOCYIPE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human GST-rTEV-tagged IGF1R (957 to 1367 residues) expressed in baculovirus infected insect Sf9 cells assessed as decrease in biotin-aminohexyl-AEEEEYMMMMAKKKK-NH2 phosphorylation after 1 hr by fluorometer
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 714.82, ALogP 8.2, HBA 9, HBD 2, PSA 99.92, QED 0.15
Compound (SMILES): COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIKey: ZAPNGIWMQBMSHT-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human GST-rTEV-tagged insulin receptor (979 to 1382 residues) expressed in baculovirus infected insect Sf9 cells assessed as decrease in biotin-aminohexyl-AEEEEYMMMMAKKKK-NH2 phosphorylation after 1 hr by fluorometer
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 716.79, ALogP 7.04, HBA 10, HBD 2, PSA 109.15, QED 0.16
Compound (SMILES): COc1cc(N2CCC(N3CCCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIKey: RMAFRQFHWPJSJM-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human GST-rTEV-tagged insulin receptor (979 to 1382 residues) expressed in baculovirus infected insect Sf9 cells assessed as decrease in biotin-aminohexyl-AEEEEYMMMMAKKKK-NH2 phosphorylation after 1 hr by fluorometer
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 700.79, ALogP 7.81, HBA 9, HBD 2, PSA 99.92, QED 0.16
Compound (SMILES): COc1cc(N2CCC(N3CC[C@@H](F)C3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIKey: KTTFYLAOPGCPOV-HHHXNRCGSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human GST-rTEV-tagged insulin receptor (979 to 1382 residues) expressed in baculovirus infected insect Sf9 cells assessed as decrease in biotin-aminohexyl-AEEEEYMMMMAKKKK-NH2 phosphorylation after 1 hr by fluorometer
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 718.78, ALogP 7.75, HBA 9, HBD 2, PSA 99.92, QED 0.16
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIKey: ZKRCASJJSTVLLH-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human GST-rTEV-tagged insulin receptor (979 to 1382 residues) expressed in baculovirus infected insect Sf9 cells assessed as decrease in biotin-aminohexyl-AEEEEYMMMMAKKKK-NH2 phosphorylation after 1 hr by fluorometer
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 729.84, ALogP 6.96, HBA 10, HBD 2, PSA 103.16, QED 0.16
Compound (SMILES): COc1cc(N2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIKey: BOJLJYRVWHJBLQ-MKPDMIMOSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human GST-rTEV-tagged insulin receptor (979 to 1382 residues) expressed in baculovirus infected insect Sf9 cells assessed as decrease in biotin-aminohexyl-AEEEEYMMMMAKKKK-NH2 phosphorylation after 1 hr by fluorometer
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 744.85, ALogP 7.82, HBA 10, HBD 2, PSA 109.15, QED 0.15
Compound (SMILES): COc1cc(N2CCC(N3CCN(C(C)=O)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIKey: QORPEHDLGSODPU-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human GST-rTEV-tagged insulin receptor (979 to 1382 residues) expressed in baculovirus infected insect Sf9 cells assessed as decrease in biotin-aminohexyl-AEEEEYMMMMAKKKK-NH2 phosphorylation after 1 hr by fluorometer
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 757.85, ALogP 6.87, HBA 10, HBD 2, PSA 120.23, QED 0.16
Compound (SMILES): COc1cc(N2CCC(N3CCN(S(C)(=O)=O)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIKey: HMXWMMRCKSDFCV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 793.9, ALogP 6.29, HBA 11, HBD 2, PSA 137.3, QED 0.16
Compound (SMILES): CCc1cc(Nc2nccc(-c3c(-c4cccc(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: SKFDSQFYKXYVPS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 821.95, ALogP 6.85, HBA 11, HBD 2, PSA 137.3, QED 0.14
Compound (SMILES): CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: MOSKATHMXWSZTQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 851.98, ALogP 6.86, HBA 12, HBD 2, PSA 146.53, QED 0.13
Compound (SMILES): NS(=O)(=O)Nc1nncs1
InChIKey: TXIIDPYBTNXTDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of full length human recombinant mitochondrial carbonic anhydrase 5A pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 180.21, ALogP -0.85, HBA 5, HBD 2, PSA 97.97, QED 0.62
Compound (SMILES): CCc1nnc(NS(N)(=O)=O)s1
InChIKey: HVRGNGCSIVHKLU-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of full length human recombinant mitochondrial carbonic anhydrase 5A pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 208.27, ALogP -0.28, HBA 5, HBD 2, PSA 97.97, QED 0.71
Compound (SMILES): CC(C)(C)c1nnc(NS(N)(=O)=O)s1
InChIKey: JJBJNTIFYMQMKH-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of full length human recombinant mitochondrial carbonic anhydrase 5A pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 236.32, ALogP 0.45, HBA 5, HBD 2, PSA 97.97, QED 0.78
Compound (SMILES): NS(=O)(=O)Nc1nnc(C(F)(F)F)s1
InChIKey: OACDKBCLUXHEPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of full length human recombinant mitochondrial carbonic anhydrase 5A pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 248.21, ALogP 0.17, HBA 5, HBD 2, PSA 97.97, QED 0.78
Compound (SMILES): CSc1nnc(NS(N)(=O)=O)s1
InChIKey: AJEMPSSJQSOJKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of full length human recombinant mitochondrial carbonic anhydrase 5A pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 226.31, ALogP -0.12, HBA 6, HBD 2, PSA 97.97, QED 0.7
Compound (SMILES): CCSc1nnc(NS(N)(=O)=O)s1
InChIKey: CHUOTDNKSODBJL-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of full length human recombinant mitochondrial carbonic anhydrase 5A pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 240.34, ALogP 0.27, HBA 6, HBD 2, PSA 97.97, QED 0.74