lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(OCCOC(=O)[C@@H](N)C(C)C)c(-c3cccc(F)c3)oc12.Cl
InChIKey: AQKCORWZEWZNBQ-JIDHJSLPSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 114.5 nM (pChEMBL 6.940000057220459)
Descriptors: MW 539.56, ALogP 4.68, HBA 9, HBD 1, PSA 119.45, QED 0.17
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(OCCOCCOC(=O)CN)c(-c3cccc(F)c3)oc12.Cl
InChIKey: JLVSJLHJNBCTTB-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 37.02 nM (pChEMBL 7.429999828338623)
Descriptors: MW 541.53, ALogP 3.68, HBA 10, HBD 1, PSA 128.68, QED 0.16
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(OCCOCCOCCOC(=O)CN)c(-c3cccc(F)c3)oc12.Cl
InChIKey: VMOINCFERATRBF-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 68.81 nM (pChEMBL 7.159999847412109)
Descriptors: MW 585.58, ALogP 3.69, HBA 11, HBD 1, PSA 137.91, QED 0.12
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(OCCOCCOCCOCCOC(=O)CN)c(-c3cccc(F)c3)oc12.Cl
InChIKey: SNDXIRASOZVVFN-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 629.63, ALogP 3.71, HBA 12, HBD 1, PSA 147.14, QED 0.1
Compound (SMILES): Cc1occc1C(=O)N/N=C\c1cccc(Cl)c1O
InChIKey: RTNMHIDKEOFETE-CHHVJCJISA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 by HPLC analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 278.69, ALogP 2.71, HBA 4, HBD 2, PSA 74.83, QED 0.67
Compound (SMILES): Cc1occc1C(=O)N/N=C\c1cccc(F)c1O
InChIKey: HFNKDYYTZSSYGY-CHHVJCJISA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 by HPLC analysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 262.24, ALogP 2.2, HBA 4, HBD 2, PSA 74.83, QED 0.66
Compound (SMILES): Br.COc1cc2c(cc1O)C(=O)c1c-2n(CCCN)c(=O)c2cc([N+](=O)[O-])ccc12
InChIKey: RPROGTNCTZLUEA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant TDP1 assessed as hydrolysis of N14Y to N14P after 15 mins by PAGE analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 395.37, ALogP 2.18, HBA 8, HBD 2, PSA 137.69, QED 0.39
Compound (SMILES): Br.COc1cc2c(cc1O)-c1c(c3ccc([N+](=O)[O-])cc3c(=O)n1CCCn1ccnc1)C2=O
InChIKey: VILPBRMMVLUJJE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant TDP1 assessed as hydrolysis of N14Y to N14P after 15 mins by PAGE analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 446.42, ALogP 3.12, HBA 9, HBD 1, PSA 129.49, QED 0.31
Compound (SMILES): Br.COc1cc2c(cc1O)-c1c(c3ccc([N+](=O)[O-])cc3c(=O)n1CCCN)C2=O
InChIKey: DEUUKBUMWACLOK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant TDP1 assessed as hydrolysis of N14Y to N14P after 15 mins by PAGE analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 395.37, ALogP 2.18, HBA 8, HBD 2, PSA 137.69, QED 0.39
Compound (SMILES): Cl.NCCCn1c2c(c3ccc([N+](=O)[O-])cc3c1=O)C(=O)c1cccc(O)c1-2
InChIKey: BXUKEBSJOHHGBJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant TDP1 assessed as hydrolysis of N14Y to N14P after 15 mins by PAGE analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 365.35, ALogP 2.18, HBA 7, HBD 2, PSA 128.46, QED 0.42
Compound (SMILES): Br.NCCCn1c2c(c3ccc([N+](=O)[O-])cc3c1=O)C(=O)c1ccc(O)cc1-2
InChIKey: DOSJFPAPLHXSIZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant TDP1 assessed as hydrolysis of N14Y to N14P after 15 mins by PAGE analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 365.35, ALogP 2.18, HBA 7, HBD 2, PSA 128.46, QED 0.42
Compound (SMILES): O=C1c2cc(O)ccc2-c2c1c1ccc([N+](=O)[O-])cc1c(=O)n2CCCBr
InChIKey: YDGJGHFISGQFOE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant TDP1 assessed as hydrolysis of N14Y to N14P after 15 mins by PAGE analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 429.23, ALogP 3.61, HBA 6, HBD 1, PSA 102.44, QED 0.3
Compound (SMILES): Br.NCCCn1c2c(c3ccc([N+](=O)[O-])cc3c1=O)C(=O)c1cc(O)ccc1-2
InChIKey: PTPRBIXNCSCVOR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant TDP1 assessed as hydrolysis of N14Y to N14P after 15 mins by PAGE analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 365.35, ALogP 2.18, HBA 7, HBD 2, PSA 128.46, QED 0.42
Compound (SMILES): Br.NCCCn1c2c(c3ccc([N+](=O)[O-])cc3c1=O)C(=O)c1c(O)cccc1-2
InChIKey: UJPHDJCHNFBXNW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant TDP1 assessed as hydrolysis of N14Y to N14P after 15 mins by PAGE analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 365.35, ALogP 2.18, HBA 7, HBD 2, PSA 128.46, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: HVPGTDOCSYBNFC-INXYWQKQSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human wild-type KISS1R expressed in HEK293 cells assessed as induction of intracellular Ca2+ mobilization after 30 mins by Fluo4 NW Ca2+ assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1318.46
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: CDIVFGPLVNRLER-YDFDUYJKSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Agonist activity at human NPFF1R expressed in CHO cells assessed as effect on forskolin-induced cAMP accumulation after 15 mins by luminescence based assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1360.5
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cn([C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)nn1
InChIKey: IPPHIXDEFHDNNJ-AIZAZPTRSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Agonist activity at human NPFF1R expressed in CHO cells assessed as effect on forskolin-induced cAMP accumulation after 15 mins by luminescence based assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1384.52
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)c1cn(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)nn1
InChIKey: SNZWTJJRIHNACL-CRBFSFEVSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human wild-type KISS1R expressed in HEK293 cells assessed as induction of intracellular Ca2+ mobilization after 30 mins by Fluo4 NW Ca2+ assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1384.52
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)c1cn(Cc2cn([C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)nn2)nn1
InChIKey: DMJZJHRTXXOAMU-JXPKPWKJSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human wild-type KISS1R expressed in HEK293 cells assessed as induction of intracellular Ca2+ mobilization after 30 mins by Fluo4 NW Ca2+ assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1408.55
Compound (SMILES): CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: VRTGUDDSVAEHDZ-ZTNWZYIDSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human wild-type KISS1R expressed in HEK293 cells assessed as induction of intracellular Ca2+ mobilization after 30 mins by Fluo4 NW Ca2+ assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1367.53
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: FKMXXGBASRGAEA-WIVDLTSQSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human wild-type KISS1R expressed in HEK293 cells assessed as induction of intracellular Ca2+ mobilization after 30 mins by Fluo4 NW Ca2+ assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 1416.61
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: LWAZSLZTBPNBNP-IAUAMBRNSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human wild-type KISS1R expressed in HEK293 cells assessed as induction of intracellular Ca2+ mobilization after 30 mins by Fluo4 NW Ca2+ assay
Measurement: EC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 1344.5
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4C=CC(=O)[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: UUHVPIJALZYQLA-LNRMMRAHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 overexpressed in microsomal fraction of HEK293 cells assessed as formation of [3H]-cortisol from [3H]-cortisone by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 395.2 nM (pChEMBL 6.400000095367432)
Descriptors: MW 346.51, ALogP 3.73, HBA 3, HBD 2, PSA 57.53, QED 0.7
Compound (SMILES): CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]2(C)C(=O)C=C[C@@H]12
InChIKey: PVKPXFJHPNYMGT-NRAQGITCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 overexpressed in microsomal fraction of HEK293 cells using [3H]-cortisol as substrate by scintillation proximity assay in presence of NAD+
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.55, ALogP 4.3, HBA 4, HBD 1, PSA 63.6, QED 0.68
Compound (SMILES): CCc1cc(-c2noc(-c3ccnc(CCC(C)C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: PFJWQQDDQKRIRR-QFIPXVFZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells incubated for 30 mins prior to 35SGTP-gammaS addition measured after 1 hr by 35SGTP-gammaS binding assay
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 482.58, ALogP 3.11, HBA 8, HBD 3, PSA 130.6, QED 0.36
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: GGYWLZFXFKFWKL-XOJVSUSESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin-3 receptor transfected in HEK293 cells after 6 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1074.26
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: SQUAUCLQDKENKJ-HVRNLMOBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin-5 receptor transfected in HEK293 cells after 6 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 860.76, ALogP 1.99, HBA 6, HBD 10, PSA 252.97, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: NXFNNHLGYYKVIN-DYLMPHRMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin-5 receptor transfected in HEK293 cells after 6 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 897.82, ALogP 3.18, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O
InChIKey: REKSTTUGBVDPCU-SSNHPIBPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin-5 receptor transfected in HEK293 cells after 6 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 877.81, ALogP 2.72, HBA 7, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: ODRDYFFVSXKBHT-YGXYGYJOSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin-5 receptor transfected in HEK293 cells after 6 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 833.73, ALogP 1.73, HBA 6, HBD 8, PSA 228.39, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YUXLKQIRJKNUJL-IHZBLBIESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin-5 receptor transfected in HEK293 cells after 6 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 821.72, ALogP 1.51, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: CFEVUEANPOINQN-KFIZHRIMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin-5 receptor transfected in HEK293 cells after 6 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 871.78, ALogP 2.66, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: CFEVUEANPOINQN-NZKHRDNMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin-5 receptor transfected in HEK293 cells after 6 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 871.78, ALogP 2.66, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIKey: ZKUNRAAFTSBVNR-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 367.62, ALogP 5.2, HBA 3, HBD 1, PSA 55.12, QED 0.69
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: RABRBKKFNGMOGY-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 367.62, ALogP 5.2, HBA 3, HBD 1, PSA 55.12, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)nn2-c2cccc(C)c2)cc1
InChIKey: OBGINAGOHZUJSC-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 308.34, ALogP 3.55, HBA 4, HBD 1, PSA 64.35, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)nn2-c2ccc(C)cc2)cc1
InChIKey: KFCHEYZMCXGTHC-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 308.34, ALogP 3.55, HBA 4, HBD 1, PSA 64.35, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)nn2-c2cccc(Br)c2)cc1
InChIKey: MGPAHOWQIPZNFZ-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 373.21, ALogP 4.01, HBA 4, HBD 1, PSA 64.35, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)nn2-c2ccc(Br)cc2)cc1
InChIKey: ZXIZQEMPJSAWAM-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 373.21, ALogP 4.01, HBA 4, HBD 1, PSA 64.35, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)nn2-c2cccc(Cl)c2)cc1
InChIKey: RGQVWJKLRCYXRY-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 328.75, ALogP 3.9, HBA 4, HBD 1, PSA 64.35, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)nn2-c2ccc(Cl)cc2)cc1
InChIKey: KMMGLWQVCGJRTC-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 328.75, ALogP 3.9, HBA 4, HBD 1, PSA 64.35, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)nn2-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: COGQMGJEUUUHIV-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 363.2, ALogP 4.55, HBA 4, HBD 1, PSA 64.35, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)nn2C2CCCCC2)cc1
InChIKey: NSNFTCWZESOQOT-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 300.36, ALogP 3.76, HBA 4, HBD 1, PSA 64.35, QED 0.93
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: GILBQWMEYXLHKI-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 333.17, ALogP 4.54, HBA 3, HBD 1, PSA 55.12, QED 0.77
Compound (SMILES): Cc1cccc(-c2cc(C(=O)O)nn2-c2ccc(Cl)c(Cl)c2)c1
InChIKey: OMFZQXSOSOPPAL-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 347.2, ALogP 4.85, HBA 3, HBD 1, PSA 55.12, QED 0.74
Compound (SMILES): Cc1ccc(-c2cc(C(=O)O)nn2-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: COHOTUHJWVUYDC-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 347.2, ALogP 4.85, HBA 3, HBD 1, PSA 55.12, QED 0.74
Compound (SMILES): O=C(O)c1cccc(-c2cc(C(=O)O)nn2-c2ccc(Cl)c(Cl)c2)c1
InChIKey: DYWDKUAOLYIYRY-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 377.18, ALogP 4.24, HBA 4, HBD 2, PSA 92.42, QED 0.71
Compound (SMILES): O=C(O)c1ccc(-c2cc(C(=O)O)nn2-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: QXBIFHUHVQBEPO-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 377.18, ALogP 4.24, HBA 4, HBD 2, PSA 92.42, QED 0.71
Compound (SMILES): N#Cc1ccc(-c2cc(C(=O)O)nn2-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: JAQLTDFTXZMCCL-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 358.18, ALogP 4.42, HBA 4, HBD 1, PSA 78.91, QED 0.75
Compound (SMILES): NCc1ccc(-c2cc(C(=O)O)nn2-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: XAYIFWDBQOVMPM-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 362.22, ALogP 4, HBA 4, HBD 2, PSA 81.14, QED 0.74
Compound (SMILES): Nc1ccc(-c2cc(C(=O)O)nn2-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: GSIGKOXWPQFGKV-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 348.19, ALogP 4.13, HBA 4, HBD 2, PSA 81.14, QED 0.7
Compound (SMILES): O=C(O)c1cc(-c2ccc(O)cc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: RHHICHKNUOOTFW-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 349.17, ALogP 4.25, HBA 4, HBD 2, PSA 75.35, QED 0.74
Compound (SMILES): O=C(O)c1cc(-c2ccco2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: LGAAHHVDDZKXGR-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 323.13, ALogP 4.14, HBA 4, HBD 1, PSA 68.26, QED 0.79
Compound (SMILES): O=C(O)c1cc(Cc2ccc(O)cc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: JYDFQYKUUSMRDX-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 363.2, ALogP 4.17, HBA 4, HBD 2, PSA 75.35, QED 0.73
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(-c2cc(C(=O)O)nn2-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: QUCQPBLAZWWSJJ-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 466.32, ALogP 5.47, HBA 4, HBD 2, PSA 84.22, QED 0.39
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(-c3cc(C(=O)O)nn3-c3ccc(Cl)c(Cl)c3)cc2)cc1
InChIKey: WUJHVGSYZSCBHD-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 496.35, ALogP 5.48, HBA 5, HBD 2, PSA 93.45, QED 0.35
Compound (SMILES): O=C(NCc1ccc(-c2cc(C(=O)O)nn2-c2ccc(Cl)c(Cl)c2)cc1)c1ccccc1
InChIKey: FIJKENBSSMKYJW-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 466.32, ALogP 5.47, HBA 4, HBD 2, PSA 84.22, QED 0.39
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(-c3cc(C(=O)O)nn3-c3ccc(Cl)c(Cl)c3)cc2)cc1
InChIKey: YKZQWYOHNIWGCB-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 496.35, ALogP 5.48, HBA 5, HBD 2, PSA 93.45, QED 0.35
Compound (SMILES): O=C(NCc1ccc(-c2cc(C(=O)O)nn2-c2ccc(Cl)c(Cl)c2)cc1)c1ccc(Br)cc1
InChIKey: VQGXARLJUIWIIL-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 545.22, ALogP 6.24, HBA 4, HBD 2, PSA 84.22, QED 0.3
Compound (SMILES): O=C(O)c1cc(-c2ccc(C(=S)NCc3ccccc3)cc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: MSVZNKITHRMNCH-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 482.39, ALogP 6.01, HBA 4, HBD 2, PSA 67.15, QED 0.33
Compound (SMILES): COc1ccc(CNC(=S)c2ccc(-c3cc(C(=O)O)nn3-c3ccc(Cl)c(Cl)c3)cc2)cc1
InChIKey: QTWCHVWOXHAAPT-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 512.42, ALogP 6.02, HBA 5, HBD 2, PSA 76.38, QED 0.3
Compound (SMILES): O=C(O)c1cc(-c2ccc(CNC(=S)c3ccc(Br)cc3)cc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: HUAYBSMODSRRKV-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 561.29, ALogP 6.77, HBA 4, HBD 2, PSA 67.15, QED 0.25
Compound (SMILES): O=C(O)c1cc(-c2ccc(CNS(=O)(=O)c3ccccc3)cc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: QIKFKERWBDPFPQ-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 502.38, ALogP 5.02, HBA 5, HBD 2, PSA 101.29, QED 0.37
Compound (SMILES): O=C(O)c1cc(-c2ccc(CNS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: BZBCJMXLJNZJTF-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd = 56 nM (pChEMBL 7.25)
Descriptors: MW 586.38, ALogP 5.92, HBA 6, HBD 2, PSA 110.52, QED 0.27
Compound (SMILES): O=C(O)c1cc(-c2cccc(CNCc3ccc(-c4ccc(C(=O)O)o4)cc3)c2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: ZHHUECPVSHFAIA-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 562.41, ALogP 6.79, HBA 6, HBD 3, PSA 117.59, QED 0.18
Compound (SMILES): CC(=O)N(Cc1ccc(-c2ccc(C(=O)O)o2)cc1)Cc1cccc(-c2cc(C(=O)O)nn2-c2ccc(Cl)c(Cl)c2)c1
InChIKey: LEMMOMGQSFEWKD-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 604.45, ALogP 7.05, HBA 6, HBD 2, PSA 125.87, QED 0.18
Compound (SMILES): O=C(NCc1ccc(-c2ccc(C(=O)O)o2)cc1)c1cccc(-c2cc(C(=O)O)nn2-c2ccc(Cl)c(Cl)c2)c1
InChIKey: LGBCOFPNOSQVRA-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 576.39, ALogP 6.43, HBA 6, HBD 3, PSA 134.66, QED 0.19
Compound (SMILES): O=C(O)c1cc(-c2ccc(C(=S)NCc3cccc(-c4ccc(C(=O)O)o4)c3)cc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: CNQROJQQPBYTIH-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 592.46, ALogP 6.97, HBA 6, HBD 3, PSA 117.59, QED 0.17
Compound (SMILES): O=C(O)c1cc(-c2ccc(C(=S)NCc3ccc(-c4ccc(C(=O)O)o4)cc3)cc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: DUABZPJSLNDCHQ-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 592.46, ALogP 6.97, HBA 6, HBD 3, PSA 117.59, QED 0.17
Compound (SMILES): O=C(O)c1cc(-c2ccc(CNC(=S)c3ccc(-c4ccc(C(=O)O)o4)cc3)cc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: KWYNKWNVQJPKES-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 592.46, ALogP 6.97, HBA 6, HBD 3, PSA 117.59, QED 0.17
Compound (SMILES): O=C(NCc1ccc(-c2ccc(C(=O)O)o2)cc1Cl)c1ccc(-c2cc(C(=O)O)nn2-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: BQBFWMCVQWNCJQ-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 610.84, ALogP 7.09, HBA 6, HBD 3, PSA 134.66, QED 0.17
Compound (SMILES): O=C(O)c1cc(-c2ccc(C(=S)NCc3ccc(-c4ccc(C(=O)O)o4)cc3Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: POUUEODRHCAGGO-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 626.91, ALogP 7.62, HBA 6, HBD 3, PSA 117.59, QED 0.15
Compound (SMILES): O=C(O)c1cc(-c2ccc(CN3CCc4cc(-c5ccc(C(=O)O)o5)ccc4C3=S)cc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: OSYHMYWMHCPKMQ-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 618.5, ALogP 7.24, HBA 6, HBD 2, PSA 108.8, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(C(=S)NCc2ccc(-c3cc(C(=O)O)nn3-c3ccc(Cl)c(Cl)c3)cc2)cc1
InChIKey: UAIPQLMTTVBBJW-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 561.47, ALogP 4.66, HBA 6, HBD 3, PSA 127.31, QED 0.28
Compound (SMILES): O=C(O)c1cc(-c2ccc(CNC(=S)c3ccc(-c4nnn[nH]4)cc3)cc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: VYNWLYGZBSRGNF-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 550.43, ALogP 5.19, HBA 7, HBD 3, PSA 121.61, QED 0.24
Compound (SMILES): O=C(O)c1cc(-c2ccc(CNC(=S)c3ccc(-c4nc(=O)o[nH]4)cc3)cc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: BAJQHGNGPIEVOW-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 566.43, ALogP 5.35, HBA 7, HBD 3, PSA 126.04, QED 0.23
Compound (SMILES): O=C(O)c1ccc(-c2ccc(C(=S)NCc3ccc(-c4ccnn4-c4ccc(Cl)c(Cl)c4)cc3)c(Cl)c2)o1
InChIKey: XXQKNGSPGDXDMG-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) incubated for 1 hr using FITC-ATRIP/FITC-ATRIP2 peptide probe by fluorescence polarization anisotropy assay
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 582.9, ALogP 7.92, HBA 5, HBD 2, PSA 80.29, QED 0.19
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: BUWCPRSMTULRJT-WIVDLTSQSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human wild-type KISS1R expressed in HEK293 cells assessed as induction of intracellular Ca2+ mobilization after 30 mins by Fluo4 NW Ca2+ assay
Measurement: EC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 1416.61
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: DGICTLYBQXKXJM-WIVDLTSQSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human wild-type KISS1R expressed in HEK293 cells assessed as induction of intracellular Ca2+ mobilization after 30 mins by Fluo4 NW Ca2+ assay
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 1443.63
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: XIFVEOKZQXLKNB-MLOQYSRNSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human wild-type KISS1R expressed in HEK293 cells assessed as induction of intracellular Ca2+ mobilization after 30 mins by Fluo4 NW Ca2+ assay
Measurement: EC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 1612.98
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: RGTKOGRZZGFEMK-CRYQQEPOSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human wild-type KISS1R expressed in HEK293 cells assessed as induction of intracellular Ca2+ mobilization after 30 mins by Fluo4 NW Ca2+ assay
Measurement: EC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1540.87
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)O
InChIKey: NLWSVGMVMYIQCO-YVZHOSTESA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human wild-type KISS1R expressed in HEK293 cells assessed as induction of intracellular Ca2+ mobilization after 30 mins by Fluo4 NW Ca2+ assay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1742.1
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)O
InChIKey: XRELGNPJJIREKC-RDPZKNQHSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human wild-type KISS1R expressed in HEK293 cells assessed as induction of intracellular Ca2+ mobilization after 30 mins by Fluo4 NW Ca2+ assay
Measurement: EC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 1669.99
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cn([C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)nn1)C(=O)O
InChIKey: CAISYDPFFGMQNA-AUUUUFBLSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human wild-type KISS1R expressed in HEK293 cells assessed as induction of intracellular Ca2+ mobilization after 30 mins by Fluo4 NW Ca2+ assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1766.13
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cn([C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)nn1)C(=O)O
InChIKey: YWYYTHDCYQQXNI-KJJQCGMTSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human wild-type KISS1R expressed in HEK293 cells assessed as induction of intracellular Ca2+ mobilization after 30 mins by Fluo4 NW Ca2+ assay
Measurement: EC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 1694.02
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1ccc(-c2ccccc2)cc1
InChIKey: OEWJVYHSFOFDFG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 336.48, ALogP 4.95, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): CN1CCN(CCCCC(=O)Nc2ccc(-c3ccccc3)cc2)CC1
InChIKey: WJPYNHYUEXNFHO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 351.49, ALogP 3.71, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2CCCCC(=O)Nc1ccc(-c2cccnc2)cc1
InChIKey: QSVQIHHLLRVDJT-SFTDATJTSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 3.25, HBA 4, HBD 1, PSA 48.47, QED 0.77
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2CCCCC(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: HSTSNSMFLYSBNP-VXKWHMMOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 363.51, ALogP 3.85, HBA 3, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): O=C(CCCCN1CC2(COC2)C1)Nc1ccc(-c2cccnc2)cc1
InChIKey: NYOGZFMQQAQVDF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.45, ALogP 3.19, HBA 4, HBD 1, PSA 54.46, QED 0.78
Compound (SMILES): O=C(CCCCN1CC2(COC2)C1)Nc1ccc(-c2ccccc2)cc1
InChIKey: CISCGIHKGUZFJJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.46, ALogP 3.79, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): O=C(NCCCCN1CCCCC1)c1ccc(-c2cccnc2)cc1
InChIKey: GTWAGKHZGAJVDJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 337.47, ALogP 3.74, HBA 3, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): O=C(NCCCCN1CCCCC1)c1ccc(-c2ccccc2)cc1
InChIKey: GOEROORNWIUKPG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 336.48, ALogP 4.35, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): CN1CCN(CCCCNC(=O)c2ccc(-c3cccnc3)cc2)CC1
InChIKey: CUQBPGWJGDIHIP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 2.51, HBA 4, HBD 1, PSA 48.47, QED 0.78
Compound (SMILES): CN1CCN(CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: CGCTYDZLMSSYHK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 351.49, ALogP 3.11, HBA 3, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2CCCCNC(=O)c1ccc(-c2cccnc2)cc1
InChIKey: XOCRGXOIVXCGAP-SFTDATJTSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 2.65, HBA 4, HBD 1, PSA 48.47, QED 0.77