lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: IJLPQGNYWJAEFW-XNEPFEPXSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to recombinant human RPA70 N-terminal domain (1 to 120 amino acids) expressed in Escherichia coli BL21-DE3 by fluorescence polarization anisotropy assay
Measurement: Kd = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 2014.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O
InChIKey: MFAZNUARSWHOCQ-APJSAZDZSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to recombinant human RPA70 N-terminal domain (1 to 120 amino acids) expressed in Escherichia coli BL21-DE3 by fluorescence polarization anisotropy assay
Measurement: Kd = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 2031.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)[C@@H](C)O)C(N)=O
InChIKey: ATLKNTCDHMISRN-FGKCSOKSSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to recombinant human RPA70 N-terminal domain (1 to 120 amino acids) expressed in Escherichia coli BL21-DE3 by fluorescence polarization anisotropy assay
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1960.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(N)=O
InChIKey: QVXFNSMDFFLJEC-CVHIODOJSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to recombinant human RPA70 N-terminal domain (1 to 120 amino acids) expressed in Escherichia coli BL21-DE3 by fluorescence polarization anisotropy assay
Measurement: Kd = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 1846.9
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)[C@@H](C)O)C(N)=O
InChIKey: SQNBAOASSWYQGU-PHJZVNDKSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to recombinant human RPA70 N-terminal domain (1 to 120 amino acids) expressed in Escherichia coli BL21-DE3 by fluorescence polarization anisotropy assay
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 2028.95
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@]1(C)CCC/C=C\CCC[C@@](C)(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)O
InChIKey: NJJUTBYICPQTDG-BHQZNBNISA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to recombinant human RPA70 N-terminal domain (1 to 120 amino acids) expressed in Escherichia coli BL21-DE3 by fluorescence polarization anisotropy assay
Measurement: Kd = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 1967.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@]1(C)CCC/C=C\CCC[C@@](C)(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)O
InChIKey: TXTIASSSIGTIPI-BHQZNBNISA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to recombinant human RPA70 N-terminal domain (1 to 120 amino acids) expressed in Escherichia coli BL21-DE3 by fluorescence polarization anisotropy assay
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1966.2
Compound (SMILES): O=C(NCc1noc(-c2c3ccccc3nn2CCn2ccnc2)n1)c1cccc(OC(F)(F)F)c1
InChIKey: IWCGRJRLSWGIIP-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human Nav1.1 assessed as tonic block using double pulse protocol by patch-clamp electrophysiology/cell based assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 497.44, ALogP 3.81, HBA 9, HBD 1, PSA 112.89, QED 0.35
Compound (SMILES): O=C(NCc1noc(-c2nn(CCn3ccnc3)c3ccccc23)n1)c1ccccc1
InChIKey: PYIJFQHNPPKBFX-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human Nav1.1 assessed as tonic block using double pulse protocol by patch-clamp electrophysiology/cell based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.44, ALogP 2.91, HBA 8, HBD 1, PSA 103.66, QED 0.44
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ccc(C(=O)O)cn2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: PNBIDSMJDDJULQ-JCUDBWTNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 657.66, ALogP 7.38, HBA 5, HBD 1, PSA 104.64, QED 0.26
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(CC(=O)O)s2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(F)c1
InChIKey: HNLHOKSDTBAERS-CWIPYCOQSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 695.71, ALogP 7.51, HBA 6, HBD 1, PSA 104.64, QED 0.24
Compound (SMILES): CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@](C)(Cc2nnn[nH]2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: KENRSCUSWCVFPT-ZJTSJXPUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 592.59, ALogP 5.8, HBA 6, HBD 1, PSA 108.91, QED 0.35
Compound (SMILES): CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@](C)(Cc2noc(=O)[nH]2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: YBMODFWQBWSTTG-FIULFVJVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 608.59, ALogP 5.97, HBA 6, HBD 1, PSA 113.34, QED 0.34
Compound (SMILES): CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@](C)(CC(=O)NS(=O)(=O)C(F)(F)F)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: KVURUXGLNAWILE-ZJTSJXPUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 699.64, ALogP 6.4, HBA 6, HBD 1, PSA 117.69, QED 0.32
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)C(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: HKMNSIXDWLMKFA-JVUUKAHWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 608.58, ALogP 6.09, HBA 5, HBD 1, PSA 108.82, QED 0.35
Compound (SMILES): CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@](C)(CC(=O)CO)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: OCIDJOZAAORGQC-RRYSNUMESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 582.59, ALogP 6, HBA 5, HBD 1, PSA 91.75, QED 0.39
Compound (SMILES): CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@](C)(CC(N)=O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: LQFZONHTRLPWKM-ZJTSJXPUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 567.58, ALogP 5.92, HBA 4, HBD 1, PSA 97.54, QED 0.43
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(N)=O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: MANSWCXFKVIKPE-HIJQLYNKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 579.59, ALogP 5.92, HBA 4, HBD 1, PSA 97.54, QED 0.42
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CS(N)(=O)=O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: OGTCBKWJBDPSAX-PAHOUZJPSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 615.64, ALogP 5.34, HBA 5, HBD 1, PSA 114.61, QED 0.43
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccc(Cl)c(Cl)c4)C[C@H]3N2C1=O
InChIKey: FAPNSKGNSXRVLR-CBJPPDNLSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 481.47, ALogP 3.1, HBA 4, HBD 2, PSA 64.68, QED 0.66
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccc([N+](=O)[O-])cc4)C[C@H]3N2C1=O
InChIKey: AQTFKDCKLOSLNK-ORDMVQLLSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 457.58, ALogP 1.71, HBA 6, HBD 2, PSA 107.82, QED 0.48
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccc(C(F)(F)F)cc4)C[C@H]3N2C1=O
InChIKey: CBUKBSAVVSVBEX-ORDMVQLLSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 480.58, ALogP 2.82, HBA 4, HBD 2, PSA 64.68, QED 0.66
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CC(C)c4ccccc4)C[C@H]3N2C1=O
InChIKey: YGASRYBYIQPPRS-CZVIXGHVSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 426.61, ALogP 2.36, HBA 4, HBD 2, PSA 64.68, QED 0.73
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4c[nH]c5ccccc45)C[C@H]3N2C1=O
InChIKey: NXKKLSUXQLAFFE-SOFANIRLSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 451.62, ALogP 2.28, HBA 4, HBD 3, PSA 80.47, QED 0.63
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4scnc4C)C[C@H]3N2C1=O
InChIKey: XCLZAVZQVFRUNI-XCDZQEORSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 433.62, ALogP 1.56, HBA 6, HBD 2, PSA 77.57, QED 0.71
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccccn4)C[C@H]3N2C1=O
InChIKey: FSYJGEYJQXCTJB-YZUZWNONSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 413.57, ALogP 1.19, HBA 5, HBD 2, PSA 77.57, QED 0.73
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCC4=C(C)OCN4C)C[C@H]3N2C1=O
InChIKey: SPERLGASUQJAQR-KTHBTQLJSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 433.6, ALogP 1.1, HBA 6, HBD 2, PSA 77.15, QED 0.65
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4nc5cc(C)ccc5[nH]4)C[C@H]3N2C1=O
InChIKey: GOIKWBCAWAVIDC-GGQGVQAJSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 466.63, ALogP 1.98, HBA 5, HBD 3, PSA 93.36, QED 0.61
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(Cc4ccccc4)C[C@H]3N2C1=O
InChIKey: GTAZQSZUXRZIAD-DARKYYSBSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 398.55, ALogP 1.75, HBA 4, HBD 2, PSA 64.68, QED 0.79
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCCc4ccccc4)C[C@H]3N2C1=O
InChIKey: NDDCPJCRNHYPEK-JELQSWKKSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 426.61, ALogP 2.19, HBA 4, HBD 2, PSA 64.68, QED 0.7
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCC4CCCCC4)C[C@H]3N2C1=O
InChIKey: GEYKOEMFFXGUPN-WFMNFSIZSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 418.63, ALogP 2.52, HBA 4, HBD 2, PSA 64.68, QED 0.7
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CC4CCCCC4)C[C@H]3N2C1=O
InChIKey: MHDMVZCYMNLADX-DARKYYSBSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 404.6, ALogP 2.13, HBA 4, HBD 2, PSA 64.68, QED 0.74
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CC(C)C)C[C@H]3N2C1=O
InChIKey: AUHCQICDVOWMIV-FLXSYLCISA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 364.53, ALogP 1.21, HBA 4, HBD 2, PSA 64.68, QED 0.77
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(C(c4ccccc4)c4ccccc4)C[C@H]3N2C1=O
InChIKey: JGYYIXIFPKTGEK-APYQXVPZSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 474.65, ALogP 3.34, HBA 4, HBD 2, PSA 64.68, QED 0.67
Compound (SMILES): CCCCN1CC[C@@H]2C[C@@H]3CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N3[C@@H]2C1
InChIKey: AXRRPACNXDOFRZ-FLXSYLCISA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 364.53, ALogP 1.35, HBA 4, HBD 2, PSA 64.68, QED 0.75
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(C(=O)Cc4ccccc4)C[C@H]3N2C1=O
InChIKey: RMWMSAOQRVQSSL-DARKYYSBSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 426.56, ALogP 1.32, HBA 4, HBD 2, PSA 81.75, QED 0.74
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(C(=O)C(c4ccccc4)c4ccccc4)C[C@H]3N2C1=O
InChIKey: WKLCKKBVYYPZQA-APYQXVPZSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 502.66, ALogP 2.91, HBA 4, HBD 2, PSA 81.75, QED 0.64
Compound (SMILES): C#CCOCC(C(=O)N1CC[C@@H]2C[C@@H]3CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N3[C@@H]2C1)c1ccccc1
InChIKey: VTZIYPDRLPFNEM-ZWRHVNEKSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 494.64, ALogP 1.51, HBA 5, HBD 2, PSA 90.98, QED 0.42
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(C(=O)c4ccccc4)C[C@H]3N2C1=O
InChIKey: XZDOQJXBIKBEQN-AXDKOMKPSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.53, ALogP 1.39, HBA 4, HBD 2, PSA 81.75, QED 0.78
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(C(=O)OCc4ccccc4)C[C@H]3N2C1=O
InChIKey: XHQHZHOEQVENMW-DARKYYSBSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 442.56, ALogP 1.89, HBA 5, HBD 2, PSA 90.98, QED 0.73
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(C(=O)Oc4ccccc4)C[C@H]3N2C1=O
InChIKey: COOWRGHTGIMRRI-SQIBXOBRSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 428.53, ALogP 1.75, HBA 5, HBD 2, PSA 90.98, QED 0.76
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(C(=O)Nc4ccccc4)C[C@H]3N2C1=O
InChIKey: SFWWLOMMXDEODW-HHUCQEJWSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 427.55, ALogP 1.79, HBA 4, HBD 3, PSA 93.78, QED 0.68
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(S(=O)(=O)Cc4ccccc4)C[C@H]3N2C1=O
InChIKey: BSPJDACHQSAKOX-DARKYYSBSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 462.62, ALogP 1.08, HBA 5, HBD 2, PSA 98.82, QED 0.66
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(S(=O)(=O)c4ccccc4)C[C@H]3N2C1=O
InChIKey: JWYGUVWIRVSKRX-SQIBXOBRSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 448.59, ALogP 0.94, HBA 5, HBD 2, PSA 98.82, QED 0.7
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(C(=O)C(OCC#CC#CCOC(C(=O)N4CC[C@@H]5C[C@@H]6CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N6[C@@H]5C4)c4ccccc4)c4ccccc4)C[C@H]3N2C1=O
InChIKey: CNHIJRXXUZNFIO-TXLCXPLDSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 959.2, ALogP 2.7, HBA 10, HBD 4, PSA 181.96, QED 0.21
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@@H]2C[C@H]3CCN(CCc4ccccc4)C[C@H]3N2C1=O
InChIKey: LTFVDAMNPLQBHE-KMHBYZIFSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.58, ALogP 1.8, HBA 4, HBD 2, PSA 64.68, QED 0.75
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](COP(=O)(S)NC(=O)c3cccnc3)[C@@H](O)C2(F)F)c(=O)n1
InChIKey: HXPYERWZLIDZGR-GGOLNUEHSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of human DNA polymerase alpha using dCTP as substrate assessed as single base extension reaction after 2 hrs
Measurement: EC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 463.36, ALogP 0.6, HBA 10, HBD 4, PSA 158.66, QED 0.36
Compound (SMILES): CC(=O)NP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O
InChIKey: YTRZECXZWMDVSD-FTLITQJKSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of human DNA polymerase alpha using dCTP as substrate assessed as single base extension reaction after 2 hrs
Measurement: EC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 384.23, ALogP -1.03, HBA 9, HBD 4, PSA 166, QED 0.46
Compound (SMILES): Cc1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)nc3ccnn23)c(C)c1
InChIKey: IYCQWQGKUDDQGF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation in to poly [A] x oligo[dT]15 by ELISA
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 369.43, ALogP 5.06, HBA 6, HBD 1, PSA 75.24, QED 0.54
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(-c4cnn(C)c4)c(=O)c3c2)c1Cl
InChIKey: XTHAKICEQZYKCC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 490.95, ALogP 3.81, HBA 8, HBD 2, PSA 110.91, QED 0.41
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(Cc4ccccc4)c(=O)c3c2)c1Cl
InChIKey: BYDIPFSMPHWOPH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 500.98, ALogP 5.13, HBA 6, HBD 2, PSA 93.09, QED 0.35
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2)c1F
InChIKey: JYVXDEQFHMIAOD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 408.43, ALogP 3.11, HBA 6, HBD 2, PSA 93.09, QED 0.65
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(Nc2ccc3ncn(C)c(=O)c3c2)c1F
InChIKey: BNSGXSJZSVYGHO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 424.89, ALogP 3.62, HBA 6, HBD 2, PSA 93.09, QED 0.63
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(Nc2ccc3ncn(C)c(=O)c3c2)c1C#N
InChIKey: GUKFFGXZLWRRBB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 431.91, ALogP 3.35, HBA 7, HBD 2, PSA 116.88, QED 0.62
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(Nc2ccc3ncn(C)c(=O)c3c2)c1C#N
InChIKey: VBLJFIYCXZTIPN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 397.46, ALogP 2.7, HBA 7, HBD 2, PSA 116.88, QED 0.66
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(C)c(Nc2ccc3ncn(C)c(=O)c3c2)c1
InChIKey: JUENVCVJVXWQHC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 386.48, ALogP 3.14, HBA 6, HBD 2, PSA 93.09, QED 0.68
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(N(C)c2ccc3ncn(C)c(=O)c3c2)c1F
InChIKey: WWMXFNLVPRQJSD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 422.46, ALogP 3.13, HBA 6, HBD 1, PSA 84.3, QED 0.66
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(N(C)c2ccc3ncn(C)c(=O)c3c2)c1F
InChIKey: XEUDESATLDVKQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 438.91, ALogP 3.65, HBA 6, HBD 1, PSA 84.3, QED 0.63
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(N(C)c2ccc3ncn(C)c(=O)c3c2)c1Cl
InChIKey: DRDNFDHFSSEUBO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 438.91, ALogP 3.65, HBA 6, HBD 1, PSA 84.3, QED 0.63
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(N(CC)c2ccc3ncn(C)c(=O)c3c2)c1F
InChIKey: UILUWCJMOMIDSJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 436.48, ALogP 3.52, HBA 6, HBD 1, PSA 84.3, QED 0.61
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(N(CC)c2ccc3ncn(C)c(=O)c3c2)c1Cl
InChIKey: OGYQETQKMSCPAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 452.94, ALogP 4.04, HBA 6, HBD 1, PSA 84.3, QED 0.58
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(Oc2ccc3ncn(C)c(=O)c3c2)c1C#N
InChIKey: LDDPPKVGLWBTJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 432.89, ALogP 3.4, HBA 7, HBD 1, PSA 114.08, QED 0.64
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn(C)c(=O)c3c2)c1C#N
InChIKey: QBAKJEJGYGSTPA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 416.43, ALogP 2.89, HBA 7, HBD 1, PSA 114.08, QED 0.66
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(Oc2ccc3ncn(C)c(=O)c3c2)c1C#N
InChIKey: VGRFMKOMSOFTRW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 398.44, ALogP 2.75, HBA 7, HBD 1, PSA 114.08, QED 0.68
Compound (SMILES): Cc1nn(-c2ncccc2F)cc1CN1CCC2(CC1)OCCc1cc(F)sc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: HTOAPQCNPWURBJ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.139 nM (pChEMBL 9.859999656677246)
Descriptors: MW 416.5, ALogP 3.98, HBA 6, HBD 0, PSA 43.18, QED 0.65
Compound (SMILES): Cc1nn(-c2c(F)cccc2F)cc1CN1CCC2(CC1)OCCc1cc(F)sc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: CSIMHHPADKDLQH-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.0711 nM (pChEMBL 10.149999618530273)
Descriptors: MW 433.5, ALogP 4.72, HBA 5, HBD 0, PSA 30.29, QED 0.6
Compound (SMILES): Cc1nn(-c2c(F)cccc2C(N)=O)cc1CN1CCC2(CC1)OCCc1cc(F)sc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: JGSJXCBPLMNUSX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.0954 nM (pChEMBL 10.020000457763672)
Descriptors: MW 458.53, ALogP 3.68, HBA 6, HBD 1, PSA 73.38, QED 0.65
Compound (SMILES): Cc1nn(-c2c(F)cccc2CN(C)C)cc1CN1CCC2(CC1)OCCc1cc(F)sc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: RKWQIMWBEJKHEX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.0648 nM (pChEMBL 10.1899995803833)
Descriptors: MW 472.61, ALogP 4.65, HBA 6, HBD 0, PSA 33.53, QED 0.54
Compound (SMILES): Cc1nn(-c2c(F)cccc2CN(C)C)cc1CN1CCC2(CC1)OCCc1cc(Cl)sc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: MVOSHRLOJAKMSA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.122 nM (pChEMBL 9.90999984741211)
Descriptors: MW 489.06, ALogP 5.16, HBA 6, HBD 0, PSA 33.53, QED 0.5
Compound (SMILES): COCc1cccnc1-n1cc(CN2CCC3(CC2)OCCc2cc(Cl)sc23)c(C)n1.O=C(O)C(O)C(O)C(=O)O
InChIKey: HNOULVHXIBICDV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.0908 nM (pChEMBL 10.039999961853027)
Descriptors: MW 459.02, ALogP 4.5, HBA 7, HBD 0, PSA 52.41, QED 0.56
Compound (SMILES): COCc1cccnc1-n1cc(CN2CCC3(CC2)OCCc2cc(F)sc23)c(C)n1.O=C(O)C(O)C(O)C(=O)O
InChIKey: CIRZLUZLIJFELO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.0939 nM (pChEMBL 10.029999732971191)
Descriptors: MW 442.56, ALogP 3.99, HBA 7, HBD 0, PSA 52.41, QED 0.6
Compound (SMILES): Cc1nn(-c2c(F)cccc2F)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: FJVQPRGTCIODCC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.172 nM (pChEMBL 9.760000228881836)
Descriptors: MW 485.93, ALogP 5.79, HBA 5, HBD 0, PSA 30.29, QED 0.44
Compound (SMILES): Cc1nn(-c2ncccc2F)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: ITMZJOPRUNLERC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.176 nM (pChEMBL 9.75)
Descriptors: MW 468.93, ALogP 5.04, HBA 6, HBD 0, PSA 43.18, QED 0.54
Compound (SMILES): Cc1nn(-c2c(F)cccc2CN(C)C)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: LZFIWAYOZYIQLL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.145 nM (pChEMBL 9.84000015258789)
Descriptors: MW 525.04, ALogP 5.71, HBA 6, HBD 0, PSA 33.53, QED 0.43
Compound (SMILES): Cc1nn(-c2ncccc2CN(C)C)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: ZRGKPHKRYIGCMJ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.371 nM (pChEMBL 9.430000305175781)
Descriptors: MW 508.04, ALogP 4.97, HBA 7, HBD 0, PSA 46.42, QED 0.49
Compound (SMILES): Cc1nn(-c2c(F)cccc2CO)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: IDMYWOHNBHPTII-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.114 nM (pChEMBL 9.9399995803833)
Descriptors: MW 497.97, ALogP 5.14, HBA 6, HBD 1, PSA 50.52, QED 0.54
Compound (SMILES): CNCc1cccc(F)c1-n1cc(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc23)c(C)n1.O=C(O)C(O)C(O)C(=O)O
InChIKey: NLPQEJNUWGRTSY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.097 nM (pChEMBL 10.010000228881836)
Descriptors: MW 511.01, ALogP 5.37, HBA 6, HBD 1, PSA 42.32, QED 0.5
Compound (SMILES): Cc1nn(-c2ncccc2-c2ncc[nH]2)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12
InChIKey: GEUSWMKIWGBJHY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.0916 nM (pChEMBL 10.039999961853027)
Descriptors: MW 517.01, ALogP 5.29, HBA 7, HBD 1, PSA 71.86, QED 0.4
Compound (SMILES): Cc1nn(-c2ncccc2CO)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: CQKWYQOOVWQULQ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.105 nM (pChEMBL 9.979999542236328)
Descriptors: MW 480.97, ALogP 4.4, HBA 7, HBD 1, PSA 63.41, QED 0.6
Compound (SMILES): COCc1cccnc1-n1cc(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc23)c(C)n1.O=C(O)C(O)C(O)C(=O)O
InChIKey: XBUYPLROAWZOJW-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.185 nM (pChEMBL 9.729999542236328)
Descriptors: MW 495, ALogP 5.05, HBA 7, HBD 0, PSA 52.41, QED 0.5
Compound (SMILES): O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: NRQJFEDEWHTAPZ-UGUGPVJNSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin) assessed as substrate PHOME hydrolysis after 1 hr by fluorescence method
Measurement: IC50 = 36140 nM (pChEMBL 4.440000057220459)
Descriptors: MW 788.58, ALogP 0.7, HBA 22, HBD 13, PSA 377.42, QED 0.06
Compound (SMILES): O=C(O[C@H]1[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: XIJNRDKMQMEBGV-FGQFUJKUSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin) assessed as substrate PHOME hydrolysis after 1 hr by fluorescence method
Measurement: IC50 = 23810 nM (pChEMBL 4.619999885559082)
Descriptors: MW 752.59, ALogP 1.72, HBA 19, HBD 11, PSA 323.8, QED 0.08
Compound (SMILES): C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O
InChIKey: KTTNFIOZYNBKEY-YIOJSCHVSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin) assessed as substrate PHOME hydrolysis after 1 hr by fluorescence method
Measurement: IC50 = 18640 nM (pChEMBL 4.730000019073486)
Descriptors: MW 600.49, ALogP 1.47, HBA 15, HBD 9, PSA 257.04, QED 0.12
Compound (SMILES): O=C1C[C@H](C(=O)O)c2c1oc(=O)c1cc(O)c(O)c(O)c21
InChIKey: JFJWMFPFMLRLMI-VKHMYHEASA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin) assessed as substrate PHOME hydrolysis after 1 hr by fluorescence method
Measurement: IC50 = 47360 nM (pChEMBL 4.329999923706055)
Descriptors: MW 292.2, ALogP 0.66, HBA 7, HBD 4, PSA 145.27, QED 0.56
Compound (SMILES): COC(=O)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21
InChIKey: JNWDNAASYHRXMG-YFKPBYRVSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin) assessed as substrate PHOME hydrolysis after 1 hr by fluorescence method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 306.23, ALogP 0.75, HBA 8, HBD 3, PSA 134.27, QED 0.52
Compound (SMILES): O=C(Oc1c(OC(=O)c2ccc(O)cc2)c(-c2ccc(O)cc2)c(O)c(O)c1-c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: BJRLDGUCHQKHAL-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of human SENP1 catalytic domain assessed as reduction in deSUMOylation of RanGAP1-SUMO2 using RanGAP1-SUMO2 as substrate by fluorescence based analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 566.52, ALogP 5.69, HBA 10, HBD 6, PSA 173.98, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@]1(C)CCC/C=C\CCC[C@@](C)(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)O
InChIKey: URRPTFZVIBWJRM-BHQZNBNISA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to recombinant human RPA70 N-terminal domain (1 to 120 amino acids) expressed in Escherichia coli BL21-DE3 by fluorescence polarization anisotropy assay
Measurement: Kd = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 1966.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@]1(C)CCC/C=C\CCC[C@@](C)(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)O
InChIKey: XRMCBYOPZCALQC-BHQZNBNISA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to recombinant human RPA70 N-terminal domain (1 to 120 amino acids) expressed in Escherichia coli BL21-DE3 by fluorescence polarization anisotropy assay
Measurement: Kd = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 1965.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@]1(C)CCC/C=C\CCC[C@@](C)(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)O
InChIKey: ASDXUQQMEQRYEX-CQBQRRIOSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to recombinant human RPA70 N-terminal domain (1 to 120 amino acids) expressed in Escherichia coli BL21-DE3 by fluorescence polarization anisotropy assay
Measurement: Kd = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 2035.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@]1(C)CCC/C=C\CCC[C@@](C)(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)O
InChIKey: ILMCZVIIISCFPL-CQBQRRIOSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to recombinant human RPA70 N-terminal domain (1 to 120 amino acids) expressed in Escherichia coli BL21-DE3 by fluorescence polarization anisotropy assay
Measurement: Kd = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 2034.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O
InChIKey: ZSVHJCIBZYMUMT-BUKZOLIFSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to recombinant human RPA70 N-terminal domain (1 to 120 amino acids) expressed in Escherichia coli BL21-DE3 by fluorescence polarization anisotropy assay
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 1864.02
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: QTQDGMRMMYUJHB-FDPVHJNPSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to recombinant human RPA70 N-terminal domain (1 to 120 amino acids) expressed in Escherichia coli BL21-DE3 by fluorescence polarization anisotropy assay
Measurement: Kd = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 2043.1
Compound (SMILES): Cc1cnc(OCCCCC2CCN(C)CC2)cc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: IJLDVUHNWRAAKR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 410.54, ALogP 5.27, HBA 4, HBD 1, PSA 54.04, QED 0.54
Compound (SMILES): CC(C)c1cc(N2CC[C@@H](N)C2)nc(N)n1
InChIKey: COOGVHJHSCBOQT-MRVPVSSYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 221.31, ALogP 0.72, HBA 5, HBD 2, PSA 81.06, QED 0.77
Compound (SMILES): CN1CCN(C(=O)c2cc3c([nH]2)CCCC3)CC1
InChIKey: MMBIUSNGUHFHEK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 247.34, ALogP 1.28, HBA 2, HBD 1, PSA 39.34, QED 0.81
Compound (SMILES): CN1CCN(C(=O)c2nc3c([nH]2)CCCC3)CC1
InChIKey: LAGYSANYLWEGTL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 248.33, ALogP 0.68, HBA 3, HBD 1, PSA 52.23, QED 0.79
Compound (SMILES): CN1CCN(c2cc(C3CCCC3)nc(N)n2)CC1
InChIKey: XRRHZMPFHWPMIR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 261.37, ALogP 1.47, HBA 5, HBD 1, PSA 58.28, QED 0.87