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 B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiB
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 344.37, ALogP -1.69, HBA 5, HBD 7, PSA 172.51, QED 0.16
Compound (SMILES): CNC(=O)NC(=N)NCCC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)O
InChIKey: ABYZFXCZXNIHDL-MIMYLULJSA-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 459.46, ALogP -2.73, HBA 7, HBD 9, PSA 238.91, QED 0.08
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 2 expressed in Escherichia coli TB1
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 420.46, ALogP 6.13, HBA 4, HBD 2, PSA 70.67, QED 0.37
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCO
InChIKey: BVPRPKGQOIQLMI-LBPRGKRZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 382.44, ALogP 0.4, HBA 6, HBD 1, PSA 104.22, QED 0.68
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCOS(C)(=O)=O
InChIKey: IVNMNOZULIYBTB-ZDUSSCGKSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 460.53, ALogP 0.38, HBA 8, HBD 0, PSA 127.36, QED 0.29
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCC(=O)O
InChIKey: VCJHWYAJYQWNJL-NSHDSACASA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 396.42, ALogP 0.49, HBA 6, HBD 1, PSA 121.29, QED 0.67
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCO
InChIKey: SIHWSNWMVORLAP-ZDUSSCGKSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 396.47, ALogP 0.79, HBA 6, HBD 1, PSA 104.22, QED 0.51
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCOS(=O)(=O)c1ccc(C)cc1
InChIKey: JFFCVWIPXCEUGT-IBGZPJMESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 550.66, ALogP 2.51, HBA 8, HBD 0, PSA 127.36, QED 0.24
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 = 1070 nM (pChEMBL 5.96999979019165)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 = 2070 nM (pChEMBL 5.679999828338623)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 = 2120 nM (pChEMBL 5.670000076293945)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 499.61, ALogP 6.54, HBA 5, HBD 1, PSA 77.76, QED 0.18
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: XUIQHQAYNMKXCZ-YSURURNPSA-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 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 502.16, ALogP 4.96, HBA 4, HBD 3, PSA 81.92, QED 0.27
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)N1Cc2ccccc2C1
InChIKey: VWKRRCNHGXGMJQ-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.44, ALogP 3.15, HBA 6, HBD 3, PSA 134.94, QED 0.56
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1cc(NC(=O)OCCF)ccc12)C(=O)O
InChIKey: YTHUQFQHXZIQRV-SFHVURJKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 452.46, ALogP 3.49, HBA 6, HBD 3, PSA 134.94, QED 0.48
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1cc(NC(=O)Oc3ccc(F)cc3)ccc12)C(=O)O
InChIKey: RJKVRZJNTANTQB-QFIPXVFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 500.5, ALogP 4.72, HBA 6, HBD 3, PSA 134.94, QED 0.33
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: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [1,2-3H]-cortisone to cortisol by scintillation counting
Measurement: IC50 = 619 nM (pChEMBL 6.210000038146973)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 226.12, ALogP 2.51, HBA 1, HBD 1, PSA 26.02, QED 0.82
Compound (SMILES): Cl.NC[C@@H]1C[C@H]1c1ccccc1Br
InChIKey: SYDKDXKLTMXNAA-DKXTVVGFSA-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 = 78 nM (pChEMBL 7.110000133514404)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
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]1c1ccccc1C(F)(F)F
InChIKey: QDPCUEJRHIBPPU-JXLXBRSFSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 215.22, ALogP 2.77, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): COc1ccccc1[C@H]1C[C@@H]1CN.Cl
InChIKey: XGOIYCUUVHIMKE-SCYNACPDSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 199 nM (pChEMBL 6.699999809265137)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 163.22, ALogP 1.45, HBA 2, HBD 2, PSA 46.25, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)C(=O)O
InChIKey: LQVHPBFFRXYCPR-UPUZMWPMSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 preincubated for 5 mins before addition of substrate measured after 3 hrs by fluorescence-based assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 683.88, ALogP -1.03, HBA 10, HBD 10, PSA 266.68, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CO)C(=O)O
InChIKey: RFGDHAXLRSQZOX-HVTWWXFQSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 preincubated for 5 mins before addition of substrate measured after 3 hrs by fluorescence-based assay
Measurement: IC50 = 92900 nM (pChEMBL 4.03000020980835)
Descriptors: MW 650.82, ALogP -1.29, HBA 10, HBD 9, PSA 249.28, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)O
InChIKey: SDYIIZWOQDHGBN-XADVTCSCSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 preincubated for 5 mins before addition of substrate measured after 3 hrs by fluorescence-based assay
Measurement: IC50 = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 604.73, ALogP -1.63, HBA 9, HBD 9, PSA 249.28, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)O
InChIKey: VRNNNMSLZPHMIG-CAGQPZPRSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 preincubated for 5 mins before addition of substrate measured after 3 hrs by fluorescence-based assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 576.72, ALogP -2.12, HBA 9, HBD 9, PSA 232.21, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CO)C(=O)O
InChIKey: AXCQPTOKEFXINS-JWCZRKTKSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 preincubated for 5 mins before addition of substrate measured after 3 hrs by fluorescence-based assay
Measurement: IC50 = 72800 nM (pChEMBL 4.139999866485596)
Descriptors: MW 590.7, ALogP -2.02, HBA 9, HBD 9, PSA 249.28, QED 0.06
Compound (SMILES): Cc1cc(Nc2ccc(C)c(C)c2)n2ncnc2n1
InChIKey: YJGGCASIGXJBIE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 253.31, ALogP 2.79, HBA 5, HBD 1, PSA 55.11, QED 0.76
Compound (SMILES): Cc1cc(Nc2ccc(C)c(F)c2)n2ncnc2n1
InChIKey: ZTGNBWNHMITCPC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 257.27, ALogP 2.62, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)c(F)c2)n2ncnc2n1
InChIKey: RRBKDKSQWXVXTA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 311.24, ALogP 3.33, HBA 5, HBD 1, PSA 55.11, QED 0.74
Compound (SMILES): COc1ccc(N(C)c2nc(Cl)nc3ccccc23)cc1
InChIKey: CIPVUQSDDVFBPO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells preincubated for 60 mins followed by VEGF stimulation and measured after 10 mins by ELISA
Measurement: IC50 = 97.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 299.76, ALogP 4.06, HBA 4, HBD 0, PSA 38.25, QED 0.68
Compound (SMILES): O=c1c(Cc2ccc(-c3ccccc3)cc2)c(CCc2ccc(O)cc2)oc2cc(O)ccc12
InChIKey: GIAOFDUMLYWMNG-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human cloned LMW-PTP isoform 2 expressed in Escherichia coli TB1
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 448.52, ALogP 6.25, HBA 4, HBD 2, PSA 70.67, QED 0.32
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCF
InChIKey: JWCIFGNNJSREBG-NSHDSACASA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 370.4, ALogP 0.98, HBA 5, HBD 0, PSA 83.99, QED 0.7
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCF
InChIKey: BQDIORHRLCEWGW-LBPRGKRZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 384.43, ALogP 1.37, HBA 5, HBD 0, PSA 83.99, QED 0.66
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCF
InChIKey: PIQHWGFQAFGKBN-ZDUSSCGKSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 398.46, ALogP 1.77, HBA 5, HBD 0, PSA 83.99, QED 0.49
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCC(C)F
InChIKey: NORINPJAWOULPP-ABLWVSNPSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 398.46, ALogP 1.76, HBA 5, HBD 0, PSA 83.99, QED 0.65
Compound (SMILES): C=C(F)CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)ccc21
InChIKey: HCWVNDBXTZOJJT-LBPRGKRZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 382.41, ALogP 1.5, HBA 5, HBD 0, PSA 83.99, QED 0.7
Compound (SMILES): CCCc1cc(C(=O)c2ccccc2)ccc1OCCCn1ccc2c(OC(C)(C)C(=O)O)cccc21
InChIKey: YNRZHOKTFKAHKG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma 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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 = 100 nM (pChEMBL 7)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 = 100 nM (pChEMBL 7)
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)c1cc2ccccc2cc1O
InChIKey: QITNYKPAIYQWMI-ODCIPOBUSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal truncated FTO (unknown origin) using ssDNA as substrate incubated for 2 hrs by PAGE-based assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 480.11, ALogP 4.25, HBA 5, HBD 4, PSA 102.15, QED 0.33
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 SIRT1 Q345A mutant (unknown origin)
Measurement: EC50 = 12200 nM (pChEMBL 4.909999847412109)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 181.67, ALogP 2.4, HBA 1, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O
InChIKey: SCWYDERMQNWYSU-DKTDACPLSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 preincubated for 5 mins before addition of substrate measured after 3 hrs by fluorescence-based assay
Measurement: IC50 = 84600 nM (pChEMBL 4.070000171661377)
Descriptors: MW 578.65, ALogP -3.69, HBA 10, HBD 10, PSA 269.51, QED 0.06
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 deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 preincubated for 5 mins before addition of substrate measured after 3 hrs by fluorescence-based assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 647.91, ALogP 0.39, HBA 9, HBD 8, PSA 217.77, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)O
InChIKey: CWOIIRRASFTQMW-RSYUGDCRSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 preincubated for 5 mins before addition of substrate measured after 3 hrs by fluorescence-based assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 656.88, ALogP 0.23, HBA 9, HBD 8, PSA 220.43, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)O
InChIKey: UZPBFJKTKLBILR-RSYUGDCRSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 preincubated for 5 mins before addition of substrate measured after 3 hrs by fluorescence-based assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 671.89, ALogP -0.69, HBA 10, HBD 9, PSA 246.45, QED 0.05
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O
InChIKey: OEIMARJIXOFKDN-NHKCCNDQSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 preincubated for 5 mins before addition of substrate measured after 3 hrs by fluorescence-based assay
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 653.85, ALogP -0.39, HBA 9, HBD 9, PSA 246.45, QED 0.06
Compound (SMILES): COc1cc(/C=C/C(=O)O)cc(Br)c1O
InChIKey: NGBVBJQUJJKRGF-NSCUHMNNSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 273.08, ALogP 2.26, HBA 3, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): CCCC(CCC)(NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)O
InChIKey: ZUMUBJHONGJAGF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 489.62, ALogP 6.56, HBA 3, HBD 4, PSA 107.53, QED 0.27
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(C(=O)O)CC2)c(C)c1
InChIKey: WLQGUZDUFXQXRB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 431.49, ALogP 4.76, HBA 3, HBD 4, PSA 107.53, QED 0.47
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(C(=O)O)CCCC2)c(C)c1
InChIKey: VOCZPFOLARMCLO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 459.55, ALogP 5.54, HBA 3, HBD 4, PSA 107.53, QED 0.4
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(C(=O)O)CCCCC2)c(C)c1
InChIKey: ACJDCIRPPARZQQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 473.57, ALogP 5.93, HBA 3, HBD 4, PSA 107.53, QED 0.37
Compound (SMILES): COc1ccc(CNC(=O)Cn2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3Cl)n2)cc1
InChIKey: OPWCLDMBLALICS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 536.25, ALogP 6.55, HBA 5, HBD 1, PSA 69.04, QED 0.29
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NCc1ccccc1Cl
InChIKey: WWSUIFXWPFYEPJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 540.67, ALogP 7.2, HBA 4, HBD 1, PSA 59.81, QED 0.28
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NCc1ccc(Cl)cc1
InChIKey: NEGKWBFVVPQGGS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 540.67, ALogP 7.2, HBA 4, HBD 1, PSA 59.81, QED 0.28
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NCc1cc(F)ccc1F
InChIKey: GIBDUBNVECNSLR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 542.2, ALogP 6.82, HBA 4, HBD 1, PSA 59.81, QED 0.29
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(N(c3ccc(C(=O)O)cn3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc21
InChIKey: PALFOWFKWLOCDM-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Antagonist activity at RXRgamma expressed in african green monkey COS1 cells assessed as inhibition of LGD-1069-induced agonist activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.58, ALogP 5.56, HBA 6, HBD 1, PSA 130.71, QED 0.34
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: P09483
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: P09483
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): 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
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 436.51, ALogP 3.22, HBA 6, HBD 2, PSA 88.71, QED 0.56
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(C(=O)O)CCCCCC2)c(C)c1
InChIKey: VAJWMCGTGCHONC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 487.6, ALogP 6.32, HBA 3, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(C(=O)O)CCCCCCC2)c(C)c1
InChIKey: DRZBABLGPAMBFG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 501.63, ALogP 6.71, HBA 3, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)Nc1ccccc1
InChIKey: OIHLAEIHISDJGA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 492.19, ALogP 6.86, HBA 4, HBD 1, PSA 59.81, QED 0.33
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1ccc(Cl)c2ccccc12
InChIKey: CZNZAYFZVJFITK-NMWGTECJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Binding affinity to mouse CB1 receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
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: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 424.48, ALogP 3.35, HBA 5, HBD 2, PSA 79.48, QED 0.61
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(C(=O)O)Cc3ccccc3C2)c(C)c1
InChIKey: XAXCGSHRQAWXRM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 4877 nM (pChEMBL 5.309999942779541)
Descriptors: MW 507.59, ALogP 5.76, HBA 3, HBD 4, PSA 107.53, QED 0.28
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)C(C)C)c(C)c1
InChIKey: RAWZOYGRPWETBF-QFIPXVFZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 447.54, ALogP 5.25, HBA 3, HBD 4, PSA 107.53, QED 0.41
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)C(C)(C)C)c(C)c1
InChIKey: WELDJBWSWBTAQE-HSZRJFAPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 461.56, ALogP 5.64, HBA 3, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): CCC[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)O
InChIKey: FZTWCIHSJDWTMS-NRFANRHFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 447.54, ALogP 5.39, HBA 3, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)O
InChIKey: JEBJURUMASJIAQ-FYSMJZIKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 461.56, ALogP 5.64, HBA 3, HBD 4, PSA 107.53, QED 0.37
Compound (SMILES): NC(=O)c1sc(-n2cnc3ccccc32)cc1OCc1ccccc1C(F)(F)F
InChIKey: ITAJXWHXKVYGCF-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
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-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 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: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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-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 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-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 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-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 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-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 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-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 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-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 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: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R autophosphorylation in transfected mouse NIH3T3 cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2 (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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of truncated human cloned membrane-associated carbonic anhydrase 4 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8910 nM (pChEMBL 5.050000190734863)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of truncated human cloned membrane-associated carbonic anhydrase 4 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8640 nM (pChEMBL 5.059999942779541)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of truncated human cloned membrane-associated carbonic anhydrase 4 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 236.32, ALogP 0.45, HBA 5, HBD 2, PSA 97.97, QED 0.78