lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]3(OCc4ccccc4)[C@@H](C=C(COC(=O)CCc4cc(I)c(O)c(OC)c4)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@H]1OCO2
InChIKey: STLQLZHVJSUFDO-NUNSWEQZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in human HEK293 cells
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 770.66, ALogP 5.99, HBA 9, HBD 2, PSA 120.75, QED 0.17
Compound (SMILES): OC1(c2ccccc2CN2CCNCC2)CCN(C(c2ccccc2Cl)c2ccccc2Cl)CC1
InChIKey: ROLCHVRRPRQQIU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 510.51, ALogP 5.47, HBA 4, HBD 2, PSA 38.74, QED 0.46
Compound (SMILES): CN1CCN(Cc2ccccc2C2(O)CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)CC1
InChIKey: DMOYSEGTQIGQTM-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 524.54, ALogP 5.81, HBA 4, HBD 1, PSA 29.95, QED 0.44
Compound (SMILES): CCS(=O)(=O)N1CCN(Cc2ccccc2C2(O)CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)CC1
InChIKey: RGOFVQWZORFHTD-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 602.63, ALogP 5.53, HBA 5, HBD 1, PSA 64.09, QED 0.37
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]3(OCc4ccccc4)[C@@H](C=C(COC(=O)CCc4cc(OC)c(O)cc4I)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@H]1OCO2
InChIKey: JLNJBBGGXLAUKY-BJKXORKYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in human HEK293 cells
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 770.66, ALogP 5.99, HBA 9, HBD 2, PSA 120.75, QED 0.17
Compound (SMILES): CC(C)S(=O)(=O)N1CCN(Cc2ccccc2C2(O)CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)CC1
InChIKey: VVKGDYNXTFLKQR-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 616.66, ALogP 5.92, HBA 5, HBD 1, PSA 64.09, QED 0.34
Compound (SMILES): CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1ccccc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: DYJSRBZNIWQLJJ-LBFZIJHGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 671.85, ALogP 4.89, HBA 6, HBD 4, PSA 124.6, QED 0.14
Compound (SMILES): CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1ccc(C)cc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: KTRQMFTUNYZEES-BMPTZRATSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 685.88, ALogP 5.2, HBA 6, HBD 4, PSA 124.6, QED 0.14
Compound (SMILES): CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1ccc(OC)cc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: YBJGTORHNOALQH-BMPTZRATSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 701.88, ALogP 4.9, HBA 7, HBD 4, PSA 133.83, QED 0.13
Compound (SMILES): CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: BTSVYYFWIQTHSO-LBFZIJHGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 739.85, ALogP 5.91, HBA 6, HBD 4, PSA 124.6, QED 0.11
Compound (SMILES): CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1cccc(Cl)c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: NONROIXFLUILLP-LBFZIJHGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 706.3, ALogP 5.54, HBA 6, HBD 4, PSA 124.6, QED 0.13
Compound (SMILES): CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1ccccc1C)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: VCZZEMKHLLGOGU-BMPTZRATSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 685.88, ALogP 5.2, HBA 6, HBD 4, PSA 124.6, QED 0.14
Compound (SMILES): CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1cccc(O)c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: QDADLDKSQPFWPK-LBFZIJHGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 687.85, ALogP 4.59, HBA 7, HBD 5, PSA 144.83, QED 0.12
Compound (SMILES): CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: AHRNMDRWMJFRTC-WIHCDAFUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 672.84, ALogP 4.28, HBA 7, HBD 4, PSA 137.49, QED 0.15
Compound (SMILES): CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: UVZYTLSBNQCQLB-BMPTZRATSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 701.88, ALogP 5.38, HBA 7, HBD 4, PSA 133.83, QED 0.12
Compound (SMILES): CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCc1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: LGVMUCFKYMVFOU-LBFZIJHGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 702.86, ALogP 4.78, HBA 8, HBD 4, PSA 146.72, QED 0.13
Compound (SMILES): CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCc1ccncc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: UDWWUBBLCSIJEP-LBFZIJHGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 702.86, ALogP 4.78, HBA 8, HBD 4, PSA 146.72, QED 0.13
Compound (SMILES): CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OC)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: RYQRKWPMUFTILJ-ZGIBFIJWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 625.78, ALogP 3.81, HBA 7, HBD 4, PSA 133.83, QED 0.2
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: LDWLEXMRPVCCOM-FRXPANAUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 630.76, ALogP 3.11, HBA 7, HBD 4, PSA 137.49, QED 0.18
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(C)=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: YTOZVAMWOLDKNH-OYUWMTPXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 567.7, ALogP 2.42, HBA 6, HBD 4, PSA 124.6, QED 0.25
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)COC)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: KEKYDOCMYNKFDI-OYUWMTPXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 597.73, ALogP 2.05, HBA 7, HBD 4, PSA 133.83, QED 0.21
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)C1CC1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: DMBFECPHMQCGGC-UPRLRBBYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 593.74, ALogP 2.81, HBA 6, HBD 4, PSA 124.6, QED 0.22
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)c1ccncc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: KKYXFRKWFWFPDF-FRXPANAUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 630.76, ALogP 3.11, HBA 7, HBD 4, PSA 137.49, QED 0.18
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)c1cc(C)[nH]n1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: HEINWAWHFFDZOZ-WIIGKZCBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 633.76, ALogP 2.75, HBA 7, HBD 5, PSA 153.28, QED 0.15
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)c1cnccn1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: GTUQEIQBOYMZGW-WIIGKZCBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 631.75, ALogP 2.51, HBA 8, HBD 4, PSA 150.38, QED 0.18
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)c1ncc[nH]1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: GVLLHWUPELWLKF-OYUWMTPXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 619.74, ALogP 2.44, HBA 7, HBD 5, PSA 153.28, QED 0.16
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)c1cnccc1O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: UNVBTVJSVLCZTN-PKZQBKLLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 646.76, ALogP 2.82, HBA 8, HBD 5, PSA 157.72, QED 0.15
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)OC)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: PWINHDRBCUZSHX-JIMJEQGWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 583.7, ALogP 2.64, HBA 7, HBD 4, PSA 133.83, QED 0.24
Compound (SMILES): CCCCS(=O)(=O)CC(NC(=O)OCCC#N)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: HDSWAYTVBYZPAG-RSTHSURTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 622.74, ALogP 2.93, HBA 8, HBD 4, PSA 157.62, QED 0.18
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)OCC(F)(F)F)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: SFIPFERDZPGSNY-JIMJEQGWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 651.7, ALogP 3.58, HBA 7, HBD 4, PSA 133.83, QED 0.19
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)SC1CCOC1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: FMLMGLVVGNKBJT-WGAJCZKHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 655.83, ALogP 3.52, HBA 8, HBD 4, PSA 133.83, QED 0.2
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)OCCNC(C)=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: ZWVSPRDKHNVQBX-ZGIBFIJWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 654.78, ALogP 2.15, HBA 8, HBD 5, PSA 162.93, QED 0.14
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)OCc1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: YNOSWBMPGXOPJZ-OJDZSJEKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 660.78, ALogP 3.61, HBA 8, HBD 4, PSA 146.72, QED 0.16
Compound (SMILES): CCCCS(=O)(=O)C[C@@H](NC(=O)OCc1ccncc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIKey: SACCVMQJINSDGD-OJDZSJEKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 660.78, ALogP 3.61, HBA 8, HBD 4, PSA 146.72, QED 0.16
Compound (SMILES): N#C[C@H](CCc1ccccc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIKey: JTOXWENSYBWYDL-PKTZIBPZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 425.57, ALogP 3.46, HBA 4, HBD 1, PSA 82.43, QED 0.66
Compound (SMILES): N#C[C@H](COCc1ccccc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIKey: OBMFUEMGYUSRPX-DHIUTWEWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 441.57, ALogP 3.05, HBA 5, HBD 1, PSA 91.66, QED 0.6
Compound (SMILES): N#C[C@H](COCc1ccc(Cl)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIKey: RLCMZZFDSWBVOS-FYYLOGMGSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 476.02, ALogP 3.7, HBA 5, HBD 1, PSA 91.66, QED 0.56
Compound (SMILES): CNC(=O)c1cnn(-c2nc(NC)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: NLHSUOFVYXIUGC-ORXWAGORSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB MECA from recombinant human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 404.39, ALogP -1.98, HBA 12, HBD 5, PSA 172.47, QED 0.32
Compound (SMILES): CNc1nc(-n2cc(-c3ccc(OC)cc3)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PBPQOBBHDIVSFT-WVSUBDOOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB MECA from recombinant human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 453.46, ALogP 0.34, HBA 12, HBD 4, PSA 152.6, QED 0.32
Compound (SMILES): CCNc1nc(-n2cc(-c3ccc(OC)cc3)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RWRIXGUSCOWTAI-QTQZEZTPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB MECA from recombinant human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 467.49, ALogP 0.73, HBA 12, HBD 4, PSA 152.6, QED 0.31
Compound (SMILES): CNc1nc(-n2cc(-c3ccccn3)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: QNEMXBBBHJLADK-SCFUHWHPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB MECA from recombinant human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.42, ALogP -0.27, HBA 12, HBD 4, PSA 156.26, QED 0.34
Compound (SMILES): CCNc1nc(-n2cc(-c3ccccn3)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CSZTXEWLZCFIMW-NVQRDWNXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB MECA from recombinant human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 438.45, ALogP 0.12, HBA 12, HBD 4, PSA 156.26, QED 0.33
Compound (SMILES): CCOC(=O)c1cnn(-c2nc(N[C@H]3CCCO3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: QOUQHQPJIVDJRV-AJKMGBEJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 475.46, ALogP -0.65, HBA 14, HBD 4, PSA 178.9, QED 0.32
Compound (SMILES): CNC(=O)c1cnn(-c2nc(N[C@H]3CCCO3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: LCYKPFSTUQZFII-GBUDDTMKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 460.45, ALogP -1.47, HBA 13, HBD 5, PSA 181.7, QED 0.29
Compound (SMILES): CCNC(=O)c1cnn(-c2nc(N[C@H]3CCCO3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: DAAJKUPTRGODPS-FSVZYJJUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 474.48, ALogP -1.08, HBA 13, HBD 5, PSA 181.7, QED 0.28
Compound (SMILES): CCCNC(=O)c1cnn(-c2nc(N[C@H]3CCCO3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: ZRLPTCCUBMDYAF-DBKKVMMFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 488.51, ALogP -0.69, HBA 13, HBD 5, PSA 181.7, QED 0.27
Compound (SMILES): O=C(O)c1cnn(-c2nc(N[C@H]3CCCO3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: RNCQMPBQKBPUPQ-ZGOQAQPGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 447.41, ALogP -1.13, HBA 13, HBD 5, PSA 189.9, QED 0.31
Compound (SMILES): O=C(NCc1ccccc1)c1cnn(-c2nc(N[C@H]3CCCO3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: HUBYSDJAVMTPID-BNCYDMKUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 536.55, ALogP 0.1, HBA 13, HBD 5, PSA 181.7, QED 0.21
Compound (SMILES): N#CC1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CC1
InChIKey: XJGCEKHVIXQBTE-MRXNPFEDSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 347.46, ALogP 1.99, HBA 4, HBD 1, PSA 82.43, QED 0.8
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cnn(-c2nc(N[C@H]3CCCO3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: PLHMVORQBRPVOS-BNCYDMKUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 554.54, ALogP 0.24, HBA 13, HBD 5, PSA 181.7, QED 0.2
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cnn(-c2nc(N[C@H]3CCCO3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: OHRYHPLEBPUQQU-BNCYDMKUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 570.99, ALogP 0.76, HBA 13, HBD 5, PSA 181.7, QED 0.2
Compound (SMILES): CCOC(=O)c1ccc(CNC(=O)c2cnn(-c3nc(N[C@H]4CCCO4)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)c2)cc1
InChIKey: NZSNQQHXVRYBPM-QVCZLDJNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 608.61, ALogP 0.28, HBA 15, HBD 5, PSA 208, QED 0.15
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2cnn(-c3nc(N[C@H]4CCCO4)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)c2)cc1
InChIKey: FTIBWMISNBSPGI-BNCYDMKUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 580.56, ALogP -0.2, HBA 14, HBD 6, PSA 219, QED 0.15
Compound (SMILES): CNC(=O)c1cnn(-c2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: XNMZVFLCYIWGKD-QEPJRFBGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 458.48, ALogP -0.66, HBA 12, HBD 5, PSA 172.47, QED 0.32
Compound (SMILES): CCNC(=O)c1cnn(-c2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: JXSHOKDGHBUWCG-KHTYJDQRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 472.51, ALogP -0.27, HBA 12, HBD 5, PSA 172.47, QED 0.31
Compound (SMILES): CN1CCC(C#N)(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CC1
InChIKey: XXUDZJPOISUMDL-LJQANCHMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 404.56, ALogP 1.93, HBA 5, HBD 1, PSA 85.67, QED 0.73
Compound (SMILES): O=C(O)c1cnn(-c2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: KQNIKZQXSHVQCH-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 445.44, ALogP -0.32, HBA 12, HBD 5, PSA 180.67, QED 0.34
Compound (SMILES): NC(=O)c1cnn(-c2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: UFDQVJFJDZEQQW-XWXWGSFUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 444.45, ALogP -0.92, HBA 12, HBD 5, PSA 186.46, QED 0.32
Compound (SMILES): CCOC(=O)c1cnn(-c2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: JLJZTCJMQJJETK-NVQRDWNXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 473.49, ALogP 0.15, HBA 13, HBD 4, PSA 169.67, QED 0.34
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(-n4cccn4)nc32)[C@H](O)[C@@H]1O
InChIKey: GCCHNJBHBGZOBQ-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 401.43, ALogP -0.02, HBA 11, HBD 4, PSA 143.37, QED 0.46
Compound (SMILES): CCOC(=O)c1cnn(-c2nc(NC34CCC(CC3)C4)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: FVGBWQOWJZDNIS-VIUNQPMXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 499.53, ALogP 0.54, HBA 13, HBD 4, PSA 169.67, QED 0.33
Compound (SMILES): O=C(O)c1cnn(-c2nc(NC34CCC(CC3)C4)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: QYRXVODTTSPTCR-KLBMMEQYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 471.47, ALogP 0.07, HBA 12, HBD 5, PSA 180.67, QED 0.33
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC45CCC(CC4)C5)nc(-n4cccn4)nc32)[C@H](O)[C@@H]1O
InChIKey: WIEQHMVCAWHWJC-HRXWTSITSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 427.47, ALogP 0.37, HBA 11, HBD 4, PSA 143.37, QED 0.45
Compound (SMILES): CCOC(=O)c1cnn(-c2nc(NC3CCCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: AFCSGZQBWPLSJY-WVSUBDOOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 487.52, ALogP 0.54, HBA 13, HBD 4, PSA 169.67, QED 0.34
Compound (SMILES): CNC(=O)c1cnn(-c2nc(NC3CCCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: PCYVLFCVZVITGZ-KHTYJDQRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 472.51, ALogP -0.27, HBA 12, HBD 5, PSA 172.47, QED 0.32
Compound (SMILES): N#CC1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CCN(Cc2ccccc2)CC1
InChIKey: NDVPXTVOHSJTOO-RUZDIDTESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 480.65, ALogP 3.5, HBA 5, HBD 1, PSA 85.67, QED 0.62
Compound (SMILES): Cc1ccc(Nc2nc(-n3cc(CO)cn3)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: FFXMREHKIUCCAM-WVSUBDOOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 453.46, ALogP 0.17, HBA 12, HBD 5, PSA 163.6, QED 0.27
Compound (SMILES): OCc1cnn(-c2nc(Nc3ccc(C(F)(F)F)cc3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: HOXSBAHBHXSZAI-NVQRDWNXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 507.43, ALogP 0.88, HBA 12, HBD 5, PSA 163.6, QED 0.25
Compound (SMILES): OCc1cnn(-c2nc(Nc3ccccn3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: VHBCKPOOXBXORR-XKLVTHTNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 440.42, ALogP -0.75, HBA 13, HBD 5, PSA 176.49, QED 0.25
Compound (SMILES): OCc1cnn(-c2nc(Nc3ccncc3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: PIOQPIHAFHAILU-SCFUHWHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 440.42, ALogP -0.75, HBA 13, HBD 5, PSA 176.49, QED 0.25
Compound (SMILES): OCc1cnn(-c2nc(Nc3ccc4ccccc4n3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: SRIBBZYPMCZTHH-CIVUBGFFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 490.48, ALogP 0.41, HBA 13, HBD 5, PSA 176.49, QED 0.22
Compound (SMILES): OCc1cnn(-c2nc(Nc3cnccn3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: QUYKWNNCIUPGEA-IWCJZZDYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 441.41, ALogP -1.35, HBA 14, HBD 5, PSA 189.38, QED 0.24
Compound (SMILES): OCc1cnn(-c2nc(Nc3ncc4ccccc4n3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: JTJKCSSYQFNNON-WVSUBDOOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 491.47, ALogP -0.2, HBA 14, HBD 5, PSA 189.38, QED 0.21
Compound (SMILES): O=C(O)c1ccnc(Nc2nc(-n3cc(CO)cn3)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: CUROGMTXGMQNAS-XKLVTHTNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 484.43, ALogP -1.05, HBA 14, HBD 6, PSA 213.79, QED 0.18
Compound (SMILES): CCNC(=O)c1cnn(-c2nc(Nc3ccncc3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: VPMKGKFXDBVXCS-KHTYJDQRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 481.47, ALogP -0.49, HBA 13, HBD 5, PSA 185.36, QED 0.23
Compound (SMILES): CCNC(=O)c1cnn(-c2nc(Nc3ccc(C)cc3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: LYQNYMHCYLJLJU-UVLLPENVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 494.51, ALogP 0.43, HBA 12, HBD 5, PSA 172.47, QED 0.24
Compound (SMILES): CCNC(=O)c1cnn(-c2nc(Nc3ccc4ccccc4n3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: JHKPUCDPSAIDJZ-UFRIGAJXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 531.53, ALogP 0.66, HBA 13, HBD 5, PSA 185.36, QED 0.2
Compound (SMILES): N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CCNC1
InChIKey: XVGOIXYOFINVIC-XLIONFOSSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 376.5, ALogP 1.19, HBA 5, HBD 2, PSA 94.46, QED 0.73
Compound (SMILES): CN1CC[C@@](C#N)(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)C1
InChIKey: ZRCNYJPCFWTRFC-NQIIRXRSSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 390.53, ALogP 1.54, HBA 5, HBD 1, PSA 85.67, QED 0.74
Compound (SMILES): CC(C)N1CC[C@@](C#N)(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)C1
InChIKey: POTCGHFTBOYRPE-OFNKIYASSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 418.58, ALogP 2.31, HBA 5, HBD 1, PSA 85.67, QED 0.69
Compound (SMILES): CC(C)CN1CC[C@@](C#N)(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)C1
InChIKey: GXRFUGPTAKJZGL-QPPBQGQZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 432.61, ALogP 2.56, HBA 5, HBD 1, PSA 85.67, QED 0.64
Compound (SMILES): N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CCN(CC2CC2)C1
InChIKey: BPQMLXHICRTFEQ-QPPBQGQZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 430.59, ALogP 2.32, HBA 5, HBD 1, PSA 85.67, QED 0.64
Compound (SMILES): N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CCN(C2CCCC2)C1
InChIKey: NFGCYTJQRIUGBZ-BWKNWUBXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 444.62, ALogP 2.85, HBA 5, HBD 1, PSA 85.67, QED 0.65
Compound (SMILES): N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CCN(C2CCCCC2)C1
InChIKey: AWUXTDJRFYRVQW-GJZUVCINSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 458.65, ALogP 3.24, HBA 5, HBD 1, PSA 85.67, QED 0.63
Compound (SMILES): N#C[C@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CCN(CC2CCCCC2)C1
InChIKey: MJTTZIIDZSNHRQ-SHQCIBLASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 472.67, ALogP 3.49, HBA 5, HBD 1, PSA 85.67, QED 0.58
Compound (SMILES): N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CCN(C2CCCCCC2)C1
InChIKey: SVRCNGZUPGNNIG-KCWPFWIISA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 472.67, ALogP 3.63, HBA 5, HBD 1, PSA 85.67, QED 0.57
Compound (SMILES): N#C[C@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CCN(Cc2ccccc2)C1
InChIKey: HXJDUXHBBDAQJP-SHQCIBLASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 466.63, ALogP 3.11, HBA 5, HBD 1, PSA 85.67, QED 0.64
Compound (SMILES): N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CCN(CCc2ccccc2)C1
InChIKey: HWHPDVBHRDRARO-NAKRPHOHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 22.32 nM (pChEMBL 7.650000095367432)
Descriptors: MW 480.65, ALogP 3.15, HBA 5, HBD 1, PSA 85.67, QED 0.59
Compound (SMILES): CC1(C[C@H](CC(=O)N2CCOCC2)C(=O)N[C@]2(C#N)CCN(C3CCCCC3)C2)CCCCC1
InChIKey: YVGDISOWOSIWAZ-CUNXSJBXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 472.67, ALogP 3.63, HBA 5, HBD 1, PSA 85.67, QED 0.61
Compound (SMILES): CC1CCC(C[C@H](CC(=O)N2CCOCC2)C(=O)N[C@]2(C#N)CCN(C3CCCCC3)C2)CC1
InChIKey: OIKYVJJCWDKIHH-JKWBAYBHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 472.67, ALogP 3.48, HBA 5, HBD 1, PSA 85.67, QED 0.61
Compound (SMILES): N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCc3ccccc3C2)CCN(C2CCCCC2)C1
InChIKey: SCTKCQXREWZYPK-VGGLUCORSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 506.69, ALogP 3.46, HBA 5, HBD 1, PSA 85.67, QED 0.61
Compound (SMILES): N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCC(c3ccccc3)CC2)CCN(C2CCCCC2)C1
InChIKey: FTVYXOCQYVLFCS-OPODTSSPSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 3136 nM (pChEMBL 5.5)
Descriptors: MW 534.75, ALogP 4.63, HBA 5, HBD 1, PSA 85.67, QED 0.53
Compound (SMILES): N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCC2)CCN(C2CCCCC2)C1
InChIKey: GEDVFTFVEUZPMM-BWKNWUBXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 444.62, ALogP 2.85, HBA 5, HBD 1, PSA 85.67, QED 0.65
Compound (SMILES): N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2Cc3ccccc3C2)CCN(C2CCCCC2)C1
InChIKey: UIJMNNMGHYJPDW-IRPSRAIASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 492.66, ALogP 3.07, HBA 5, HBD 1, PSA 85.67, QED 0.63
Compound (SMILES): CCN(CC)CCCC(C)Nc1nc(NCc2ccc(Cl)cc2Cl)nc2nc[nH]c12
InChIKey: XVBLMXQFTOOAKN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]MDC from human CCR4 expressed in HEK293 cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 450.42, ALogP 5.19, HBA 6, HBD 3, PSA 81.76, QED 0.37
Compound (SMILES): CCN(CC)CCCC(C)Nc1nc(NCc2ccc(Cl)cc2Cl)c2[nH]cnc2n1
InChIKey: JRDYRBDZJPIRTQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]MDC from human CCR4 expressed in HEK293 cells
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 450.42, ALogP 5.19, HBA 6, HBD 3, PSA 81.76, QED 0.37
Compound (SMILES): CCN(CC)CCCC(C)Nc1nc(NCc2ccc(Cl)cc2Cl)c2c(ncn2CC)n1
InChIKey: KYJYDKPVBKOMAV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]MDC from human CCR4 expressed in HEK293 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 478.47, ALogP 5.69, HBA 7, HBD 2, PSA 70.9, QED 0.35
Compound (SMILES): CCN(CC)CCCC(C)Nc1nc(NCc2ccc(Cl)cc2Cl)nc2ncn(CC)c12
InChIKey: SOKWMJWHTQHPOM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]MDC from human CCR4 expressed in HEK293 cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 478.47, ALogP 5.69, HBA 7, HBD 2, PSA 70.9, QED 0.35
Compound (SMILES): CCN(CC)CCCC(C)Nc1ncc2ncn(Cc3ccc(Cl)cc3Cl)c2n1
InChIKey: UMYNYJMAPDEHIX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]MDC from human CCR4 expressed in HEK293 cells
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 435.4, ALogP 5.1, HBA 6, HBD 1, PSA 58.87, QED 0.48
Compound (SMILES): CCN(CC)CCCC(C)Nc1ncc2c(ncn2Cc2ccc(Cl)cc2Cl)n1
InChIKey: ORMOKIUSNFANPO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]MDC from human CCR4 expressed in HEK293 cells
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 435.4, ALogP 5.1, HBA 6, HBD 1, PSA 58.87, QED 0.48
Compound (SMILES): CCN(CC)CCCC(C)Nc1ccc2cnn(Cc3ccc(Cl)cc3Cl)c2n1
InChIKey: WVFBWTWTRQHWIC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]MDC from human CCR4 expressed in HEK293 cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 434.42, ALogP 5.71, HBA 5, HBD 1, PSA 45.98, QED 0.44
Compound (SMILES): CCN(CC)CCCC(C)Nc1nc(NCc2ccc(Cl)cc2Cl)nc2ccccc12
InChIKey: IYAPHDTVUXJQJI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]MDC from human CCR4 expressed in HEK293 cells
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 460.45, ALogP 6.47, HBA 5, HBD 2, PSA 53.08, QED 0.34
Compound (SMILES): CCN(CC)CCCC(C)Nc1nc(NCc2ccc(Cl)cc2Cl)c2ccccc2n1
InChIKey: UJHLMZOBIOSUBF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]MDC from human CCR4 expressed in HEK293 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 460.45, ALogP 6.47, HBA 5, HBD 2, PSA 53.08, QED 0.34
Compound (SMILES): CCN(CC)CCCC(C)Nc1nc(NCc2ccc(Cl)cc2Cl)c2cccnc2n1
InChIKey: UHUBTBJXDKGMOK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]MDC from human CCR4 expressed in HEK293 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 461.44, ALogP 5.87, HBA 6, HBD 2, PSA 65.97, QED 0.37
Compound (SMILES): O=C([C@@H]1CCCCN1)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)c3cccnc3n2)CC1
InChIKey: GDQQUDANFRCFMF-FQEVSTJZSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]MDC from human CCR4 expressed in HEK293 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 500.43, ALogP 3.73, HBA 7, HBD 2, PSA 86.28, QED 0.55
Compound (SMILES): O=C([C@@H]1CCCN1)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)c3cccnc3n2)CC1
InChIKey: NMEJJNBJNRNRJQ-IBGZPJMESA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]MDC from human CCR4 expressed in HEK293 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 486.41, ALogP 3.34, HBA 7, HBD 2, PSA 86.28, QED 0.57
Compound (SMILES): CCN(CC)C(C)CCCNc1nccc(NCc2ccc(Cl)cc2Cl)n1.N
InChIKey: KFRLFSINCZBZEZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]MDC from human CCR4 expressed in HEK293 cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 410.39, ALogP 5.32, HBA 5, HBD 2, PSA 53.08, QED 0.49
Compound (SMILES): CCN(CC)CCCC(C)Nc1nc(NC)nc(NCc2ccc(Cl)cc2Cl)n1
InChIKey: FTTQPHAONVFLKW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]MDC from human CCR4 expressed in HEK293 cells
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 440.42, ALogP 4.75, HBA 7, HBD 3, PSA 78, QED 0.44
Compound (SMILES): O=C(O)[C@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: NBNFKQYGXDDSSQ-XHSDSOJGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to human VLA4 alpha4beta1 in Jurkat cells
Measurement: IC50 = 9460 nM (pChEMBL 5.019999980926514)
Descriptors: MW 449.36, ALogP 2.91, HBA 4, HBD 2, PSA 103.78, QED 0.72
Compound (SMILES): O=C(O)[C@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: NBNFKQYGXDDSSQ-JYJNAYRXSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to human VLA4 alpha4beta1 in Jurkat cells
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 449.36, ALogP 2.91, HBA 4, HBD 2, PSA 103.78, QED 0.72
Compound (SMILES): O=C(O)C1C2CCC(C2)[C@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: ZZVNNBLFSQQZJU-DXRWZVPMSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to human VLA4 alpha4beta1 in Jurkat cells
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 461.37, ALogP 2.76, HBA 4, HBD 2, PSA 103.78, QED 0.7
Compound (SMILES): O=C(O)C1C2CCC(C2)[C@@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: ZZVNNBLFSQQZJU-DUKYKOGHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to human VLA4 alpha4beta1 in Jurkat cells
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 461.37, ALogP 2.76, HBA 4, HBD 2, PSA 103.78, QED 0.7
Compound (SMILES): O=C(O)[C@@H]1C2CCC(C2)[C@@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: ZZVNNBLFSQQZJU-LWLWGAMOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to human VLA4 alpha4beta1 in Jurkat cells
Measurement: IC50 = 1597 nM (pChEMBL 5.800000190734863)
Descriptors: MW 461.37, ALogP 2.76, HBA 4, HBD 2, PSA 103.78, QED 0.7
Compound (SMILES): O=C(O)[C@H]1C2CCC(C2)[C@@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: ZZVNNBLFSQQZJU-SDHUESAHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to human VLA4 alpha4beta1 in Jurkat cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 461.37, ALogP 2.76, HBA 4, HBD 2, PSA 103.78, QED 0.7
Compound (SMILES): O=C(O)C1C2C=CC(C2)[C@@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: NKJXKKSZXVNOTM-DUKYKOGHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to human VLA4 alpha4beta1 in Jurkat cells
Measurement: IC50 = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 459.35, ALogP 2.54, HBA 4, HBD 2, PSA 103.78, QED 0.66
Compound (SMILES): O=C(O)[C@H]1C2CCC(CC2)[C@@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: LBKPKCBPTLJIIR-GXQFYISESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to human VLA4 alpha4beta1 in Jurkat cells
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 475.39, ALogP 3.15, HBA 4, HBD 2, PSA 103.78, QED 0.68
Compound (SMILES): O=C(O)[C@H]1C2CCC(O2)[C@@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: GXCDYGIOKHQYSO-WVTZPBJPSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to human VLA4 alpha4beta1 in Jurkat cells
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 463.34, ALogP 1.89, HBA 5, HBD 2, PSA 113.01, QED 0.69
Compound (SMILES): CC(C)[C@@H](C(=O)NC1CCCCC1C(=O)O)N(C)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: GATBHULWBRMIHA-JCYILVPMSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to human VLA4 alpha4beta1 in Jurkat cells
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 465.4, ALogP 3.4, HBA 4, HBD 2, PSA 103.78, QED 0.64
Compound (SMILES): O=CN(O)c1ccccc1
InChIKey: FWUDLKMCWUETIP-UHFFFAOYSA-N
Target: Mandelate racemase (SINGLE PROTEIN), Pseudomonas putida
UniProt: P11444
Assay: Inhibition of mandelate racemase in Pseudomonas putida
Measurement: Ki = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 137.14, ALogP 1.04, HBA 2, HBD 1, PSA 40.54, QED 0.38
Compound (SMILES): O=NN(O)c1ccccc1
InChIKey: DAHPIMYBWVSMKQ-UHFFFAOYSA-N
Target: Mandelate racemase (SINGLE PROTEIN), Pseudomonas putida
UniProt: P11444
Assay: Inhibition of mandelate racemase in Pseudomonas putida
Measurement: Ki = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 138.13, ALogP 1.56, HBA 3, HBD 1, PSA 52.9, QED 0.5
Compound (SMILES): O=C1Cc2ccccc2N1O
InChIKey: PYTNPSPLGMPZKM-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cells using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 149.15, ALogP 0.96, HBA 2, HBD 1, PSA 40.54, QED 0.56
Compound (SMILES): Nc1nc(=O)[nH]cc1F
InChIKey: XRECTZIEBJDKEO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 129.09, ALogP -0.51, HBA 3, HBD 2, PSA 71.77, QED 0.5
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccccc3F)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: GZDMTIVTUMOKOV-TUNFDJIRSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor assessed as inhibition of alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 511.64, ALogP 5.56, HBA 4, HBD 1, PSA 49.77, QED 0.54
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccccc3Cl)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: RDPCMUPFQBNYHG-TUNFDJIRSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor assessed as inhibition of alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 528.09, ALogP 6.08, HBA 4, HBD 1, PSA 49.77, QED 0.48
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccccc3Br)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: KJNIFDGJGBMXTN-TUNFDJIRSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor assessed as inhibition of alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 572.54, ALogP 6.19, HBA 4, HBD 1, PSA 49.77, QED 0.44