lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(Cc1ccc(Cl)c(Cl)c1)(P(=O)(O)O)P(=O)(O)O
InChIKey: RMSYQFMJHXZAPA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase E92Q mutant expressed in Escherichia coli using [32P]-labeled U5B/U5A DNA as substrate assessed as inhibition of 3'-processing reaction after 2 hrs by PAGE analysis in presence of Mg2+
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 350.03, ALogP 1.5, HBA 3, HBD 5, PSA 141.08, QED 0.52
Compound (SMILES): O=P(O)(O)C(Cc1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: CBDIRNGRAGDRQA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase expressed in Escherichia coli using [32P]-labeled U5B/U5A DNA as substrate assessed as inhibition of 3'-processing reaction after 2 hrs by PAGE analysis in presence of Mn2+
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 335.02, ALogP 2.22, HBA 2, HBD 4, PSA 115.06, QED 0.63
Compound (SMILES): O=P(O)(O)C(Cc1ccc(Cl)c(Cl)c1)(Cc1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: HHRAQYLQCIWYSQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase expressed in Escherichia coli using [32P]-labeled U5B/U5A DNA as substrate assessed as inhibition of 3'-processing reaction after 2 hrs by PAGE analysis in presence of Mg2+
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 494.03, ALogP 5.14, HBA 2, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CC(C)O
InChIKey: MUXBNOKWIARUJW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK cells after 8 to 12 hrs by NFkappaB/SEAP reporter gene assay
Measurement: EC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 356.43, ALogP 2.68, HBA 7, HBD 2, PSA 103.26, QED 0.66
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CCO
InChIKey: STKCEXWJBRFRKU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK cells after 8 to 12 hrs by NFkappaB/SEAP reporter gene assay
Measurement: EC50 = 14370 nM (pChEMBL 4.840000152587891)
Descriptors: MW 342.4, ALogP 2.29, HBA 7, HBD 2, PSA 103.26, QED 0.67
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JQMQKOQOLPGBBE-ZNCJEFCDSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluorescence microscopy
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 402.66, ALogP 6.65, HBA 2, HBD 1, PSA 37.3, QED 0.56
Compound (SMILES): NC(CCCCB(O)O)(C(=O)O)C1CC2CCC(C1)N2Cc1ccc(F)c(F)c1
InChIKey: ARDWWKALWVMWKW-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human arginase-2 assessed as L-arginine conversion to L-ornithine measured as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 410.27
Compound (SMILES): NC(CCCCB(O)O)(C(=O)O)C1CCNCC1
InChIKey: FCXWVVAHJVUIQP-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human arginase-2 assessed as L-arginine conversion to L-ornithine measured as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 258.13
Compound (SMILES): CC(C)CCN1CCC(C(N)(CCCCB(O)O)C(=O)O)CC1
InChIKey: CONKIKWEMAPHSS-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human arginase-2 assessed as L-arginine conversion to L-ornithine measured as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 328.26
Compound (SMILES): NC(CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccccc2)CC1
InChIKey: BAKHNESOOOCXTE-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human arginase-2 assessed as L-arginine conversion to L-ornithine measured as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 348.25
Compound (SMILES): NC(CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: GCGHKHBJSWJMRB-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human arginase-2 assessed as L-arginine conversion to L-ornithine measured as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 382.7
Compound (SMILES): NC(CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIKey: RLPKENIQQACFGX-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human arginase-2 assessed as L-arginine conversion to L-ornithine measured as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 417.14
Compound (SMILES): NC(CCCCB(O)O)(C(=O)O)C1CCN(CCc2ccc(Cl)cc2Cl)CC1
InChIKey: TZUNJQFRWWARNO-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human arginase-2 assessed as L-arginine conversion to L-ornithine measured as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 431.17
Compound (SMILES): NC(CCCCB(O)O)(C(=O)O)C1CCN(CCCc2ccc(Cl)cc2Cl)CC1
InChIKey: KYDXCKVQHIFMJU-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase-1 assessed as L-arginine conversion to L-ornithine measured as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 445.2
Compound (SMILES): NC(CCCCB(O)O)(C(=O)O)C1CCN(CCCc2ccc(C(F)(F)F)cc2)CC1
InChIKey: NOQKROHNZBMZBH-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase-1 assessed as L-arginine conversion to L-ornithine measured as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 444.3
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(N)(CCCCB(O)O)C(=O)O)CC2)cc1
InChIKey: CSADLHWLKFKYNY-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase-1 assessed as L-arginine conversion to L-ornithine measured as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 412.32
Compound (SMILES): CC[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1ccc(Cl)cc1.O=C(O)/C=C/C(=O)O
InChIKey: UDAPAAWDKURJGR-IFUROIPOSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of cynomolgus monkey plasma renin assessed as angiotensin 1 level after 60 mins by competitive radioimmunoassay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 517.5, ALogP 4.67, HBA 4, HBD 2, PSA 64.68, QED 0.59
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1ccc(F)cn1.O=C(O)/C=C/C(=O)O
InChIKey: QRMBLUCUNCELSL-BXAMJMJUSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of cynomolgus monkey plasma renin assessed as angiotensin 1 level after 60 mins by competitive radioimmunoassay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 530.09, ALogP 4.18, HBA 5, HBD 2, PSA 77.57, QED 0.56
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1cncc(F)c1.O=C(O)/C=C/C(=O)O
InChIKey: RIJIQVBIFUPXAE-BLBXCVDXSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of cynomolgus monkey plasma renin assessed as angiotensin 1 level after 60 mins by competitive radioimmunoassay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 530.09, ALogP 4.18, HBA 5, HBD 2, PSA 77.57, QED 0.56
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1ccno1.O=C(O)/C=C/C(=O)O
InChIKey: KVQFSPMIARUJAU-GQTUSKKOSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of cynomolgus monkey plasma renin assessed as angiotensin 1 level after 60 mins by competitive radioimmunoassay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 502.06, ALogP 3.64, HBA 6, HBD 2, PSA 90.71, QED 0.6
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1ncco1.O=C(O)/C=C/C(=O)O
InChIKey: CVPBPEQEIILYED-GQTUSKKOSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of cynomolgus monkey plasma renin assessed as angiotensin 1 level after 60 mins by competitive radioimmunoassay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 502.06, ALogP 3.64, HBA 6, HBD 2, PSA 90.71, QED 0.6
Compound (SMILES): Cc1ccccc1N1CC(C)(C)N([C@H]2CNC[C@@H](C(=O)N[C@H](CC(C)C)c3ccc(F)cn3)C2)CC1=O.O=C(O)/C=C/C(=O)O
InChIKey: PZTLPSIAOKVRCY-AOXFQCSPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin by competitive radioimmunoassay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 509.67, ALogP 3.84, HBA 5, HBD 2, PSA 77.57, QED 0.59
Compound (SMILES): Cc1ccc(F)cc1N1CC(C)(C)N([C@H]2CNC[C@@H](C(=O)N[C@H](CC(C)C)c3ccc(F)cn3)C2)CC1=O.O=C(O)/C=C/C(=O)O
InChIKey: IJDDPFGCZSRENT-NZXYMKRYSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of cynomolgus monkey plasma renin assessed as angiotensin 1 level after 60 mins by competitive radioimmunoassay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 527.66, ALogP 3.98, HBA 5, HBD 2, PSA 77.57, QED 0.57
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1ccccn1.O=C(O)/C=C/C(=O)O
InChIKey: SKYDTYQCVOPPON-FYUQQWPBSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of cynomolgus monkey plasma renin assessed as angiotensin 1 level after 60 mins by competitive radioimmunoassay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 512.1, ALogP 4.04, HBA 5, HBD 2, PSA 77.57, QED 0.59
Compound (SMILES): CC[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1ccccc1F.O=C(O)/C=C/C(=O)O
InChIKey: HIWWQCVLMRTSJH-CYRPBNQASA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of cynomolgus monkey plasma renin assessed as angiotensin 1 level after 60 mins by competitive radioimmunoassay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 501.05, ALogP 4.15, HBA 4, HBD 2, PSA 64.68, QED 0.63
Compound (SMILES): CC[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1cccc(F)c1.O=C(O)/C=C/C(=O)O
InChIKey: JSAGVUVAICFLFZ-IFUROIPOSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of cynomolgus monkey plasma renin assessed as angiotensin 1 level after 60 mins by competitive radioimmunoassay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 501.05, ALogP 4.15, HBA 4, HBD 2, PSA 64.68, QED 0.63
Compound (SMILES): CC[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1ccc(F)cc1.O=C(O)/C=C/C(=O)O
InChIKey: CYZYYOYAHWTNKQ-IFUROIPOSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of cynomolgus monkey plasma renin assessed as angiotensin 1 level after 60 mins by competitive radioimmunoassay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 501.05, ALogP 4.15, HBA 4, HBD 2, PSA 64.68, QED 0.63
Compound (SMILES): CC[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1cccc(Cl)c1.O=C(O)/C=C/C(=O)O
InChIKey: SRUKIOAHDKKETO-IFUROIPOSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of cynomolgus monkey plasma renin assessed as angiotensin 1 level after 60 mins by competitive radioimmunoassay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 517.5, ALogP 4.67, HBA 4, HBD 2, PSA 64.68, QED 0.59
Compound (SMILES): O=C(OC1CS[S+]([O-])C1)c1cccc(Br)c1
InChIKey: CJBSJFLJYYGYKO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 27960 nM (pChEMBL 4.550000190734863)
Descriptors: MW 321.22, ALogP 2.39, HBA 4, HBD 0, PSA 49.36, QED 0.48
Compound (SMILES): O=C(OC1CS[S+]([O-])C1)c1ccc(I)cc1
InChIKey: HPOYIUXREKMUJM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 32970 nM (pChEMBL 4.480000019073486)
Descriptors: MW 368.22, ALogP 2.23, HBA 4, HBD 0, PSA 49.36, QED 0.35
Compound (SMILES): O=C(OC1CS[S+]([O-])C1)c1ccccc1I
InChIKey: UINLQLMWHJGSAD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 368.22, ALogP 2.23, HBA 4, HBD 0, PSA 49.36, QED 0.35
Compound (SMILES): O=C(OC1CS[S+]([O-])C1)c1cc(Br)ccc1Br
InChIKey: FNDJTUACUTXRST-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 11120 nM (pChEMBL 4.949999809265137)
Descriptors: MW 400.11, ALogP 3.15, HBA 4, HBD 0, PSA 49.36, QED 0.44
Compound (SMILES): O=C(OC1CS[S+]([O-])C1)c1cc2ccccc2[nH]1
InChIKey: QPOPQNZMFDGSSS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 52640 nM (pChEMBL 4.28000020980835)
Descriptors: MW 281.36, ALogP 2.1, HBA 4, HBD 1, PSA 65.15, QED 0.52
Compound (SMILES): O=C(Cc1ccc(Br)cc1)OC1CS[S+]([O-])C1
InChIKey: RGXGCYKBODEBNH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 44980 nM (pChEMBL 4.349999904632568)
Descriptors: MW 335.24, ALogP 2.31, HBA 4, HBD 0, PSA 49.36, QED 0.48
Compound (SMILES): O=C(OC1CSSC1)c1ccc(I)cc1
InChIKey: DLDRDGWEJWIERG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 352.22, ALogP 3.21, HBA 4, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): O=C(OC1CSSC1)c1ccccc1I
InChIKey: VAEKBOOMDNCJQV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR (unknown origin)
Measurement: IC50 = 20360 nM (pChEMBL 4.690000057220459)
Descriptors: MW 352.22, ALogP 3.21, HBA 4, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): O=C(OC1CSSC1)c1cc(Br)ccc1Br
InChIKey: MASNRBPOSRNPNK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin)
Measurement: IC50 = 10910 nM (pChEMBL 4.960000038146973)
Descriptors: MW 384.11, ALogP 4.13, HBA 4, HBD 0, PSA 26.3, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)OC2CSSC2)cc1
InChIKey: RMHPJRSJTCFPLR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 13360 nM (pChEMBL 4.869999885559082)
Descriptors: MW 305.4, ALogP 1.25, HBA 6, HBD 1, PSA 86.46, QED 0.67
Compound (SMILES): O=C(OC1CSSC1)c1ccc([N+](=O)[O-])cc1
InChIKey: BTFVSOYSFFEQSC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 37370 nM (pChEMBL 4.429999828338623)
Descriptors: MW 271.32, ALogP 2.52, HBA 6, HBD 0, PSA 69.44, QED 0.36
Compound (SMILES): O=C(OC1CSSC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: KUXGNMQNIKQVCF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 13810 nM (pChEMBL 4.860000133514404)
Descriptors: MW 316.32, ALogP 2.42, HBA 8, HBD 0, PSA 112.58, QED 0.36
Compound (SMILES): O=C(OC1CSSC1)c1ccoc1
InChIKey: FOTUVNAWCTXBDR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin)
Measurement: IC50 = 17940 nM (pChEMBL 4.75)
Descriptors: MW 216.28, ALogP 2.2, HBA 5, HBD 0, PSA 39.44, QED 0.56
Compound (SMILES): O=C(OC1CSSC1)c1ccco1
InChIKey: AXISALDHMCHFNL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 35230 nM (pChEMBL 4.449999809265137)
Descriptors: MW 216.28, ALogP 2.2, HBA 5, HBD 0, PSA 39.44, QED 0.56
Compound (SMILES): O=C(OC1CSSC1)c1cc2ccccc2[nH]1
InChIKey: BLAGNGWLTRZWCO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 24080 nM (pChEMBL 4.619999885559082)
Descriptors: MW 265.36, ALogP 3.09, HBA 4, HBD 1, PSA 42.09, QED 0.67
Compound (SMILES): O=C(OC1CSS(=O)(=O)C1)c1cccc(Br)c1
InChIKey: DFWLDJBLOHVNKZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 337.22, ALogP 2.05, HBA 5, HBD 0, PSA 60.44, QED 0.61
Compound (SMILES): O=S1(=O)C[C@H](O)CS1
InChIKey: NGIJTYOKLKCHNE-GSVOUGTGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 154.21, ALogP -0.58, HBA 4, HBD 1, PSA 54.37, QED 0.47
Compound (SMILES): O=C(OC1CSSC1)c1ccc(Br)cc1
InChIKey: HPRRQXUOHKBIAY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR (unknown origin)
Measurement: IC50 = 34570 nM (pChEMBL 4.460000038146973)
Descriptors: MW 305.22, ALogP 3.37, HBA 4, HBD 0, PSA 26.3, QED 0.62
Compound (SMILES): N#Cc1nc(C(=O)N[C@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc2ccccc12
InChIKey: LFPJXKJDJBJLIR-PUNAIFCOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding after 1.5 hrs
Measurement: EC50 = 3.32 nM (pChEMBL 8.479999542236328)
Descriptors: MW 522.61, ALogP 3.17, HBA 7, HBD 3, PSA 118.71, QED 0.48
Compound (SMILES): CN1Cc2ccccc2C[C@H]1C(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: XCUYKLZEIGGVOF-DVUDJPSXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding after 1.5 hrs
Measurement: EC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 515.65, ALogP 2.5, HBA 6, HBD 3, PSA 85.27, QED 0.58
Compound (SMILES): O=C(Cc1cc2ccccc2cn1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: NVBRNLISXDHYIA-CBDXKTNESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding after 1.5 hrs
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 511.62, ALogP 3.23, HBA 6, HBD 3, PSA 94.92, QED 0.49
Compound (SMILES): O=C(CCc1cc2ccccc2cn1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: YVCWQBDLRHZINM-PSTIANMPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding after 1.5 hrs
Measurement: EC50 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 525.65, ALogP 3.62, HBA 6, HBD 3, PSA 94.92, QED 0.46
Compound (SMILES): O=C(CNC(=O)c1cc2ccccc2cn1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: QCTQVJVRUFCWSJ-FAMAGXMUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding after 1.5 hrs
Measurement: EC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 554.65, ALogP 2.42, HBA 7, HBD 4, PSA 124.02, QED 0.37
Compound (SMILES): COc1c(C(=O)N[C@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)nc(Cl)c2ccccc12
InChIKey: POSDXXHDYYVBFA-OZKNTWEWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding after 1.5 hrs
Measurement: EC50 = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 562.07, ALogP 3.97, HBA 7, HBD 3, PSA 104.15, QED 0.41
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1nc(Cl)c2ccccc2c1O
InChIKey: XUFUXQCDCPXCAO-GBZKITJQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding after 1.5 hrs
Measurement: EC50 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 548.04, ALogP 3.66, HBA 7, HBD 4, PSA 115.15, QED 0.37
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ncc2ccccc2c1O
InChIKey: ZPOAEHPRIWDCTN-STKWSZKVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding after 1.5 hrs
Measurement: EC50 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 513.59, ALogP 3.01, HBA 7, HBD 4, PSA 115.15, QED 0.42
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ncc2ccccc2n1
InChIKey: QLMRVAXCWUYKMJ-RJUSJQNVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding after 1.5 hrs
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 498.58, ALogP 2.7, HBA 7, HBD 3, PSA 107.81, QED 0.51
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccccc2c(Cl)n1
InChIKey: AVWCTYGZQSFPNB-XKXSCJQESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding after 1.5 hrs
Measurement: EC50 = 2.62 nM (pChEMBL 8.579999923706055)
Descriptors: MW 532.04, ALogP 3.96, HBA 6, HBD 3, PSA 94.92, QED 0.44
Compound (SMILES): Cc1nc(C(=O)N[C@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc2ccccc12
InChIKey: PMAXWGAUDDWHOX-UMRDZTPJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding after 1.5 hrs
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 511.62, ALogP 3.61, HBA 6, HBD 3, PSA 94.92, QED 0.5
Compound (SMILES): CCCCn1c(/N=C/c2ccc(Br)cc2)c(C#N)sc1=S
InChIKey: CVBGOEHIBKQORG-VCHYOVAHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 380.34, ALogP 5.46, HBA 5, HBD 0, PSA 41.08, QED 0.51
Compound (SMILES): CCCn1c(/N=C/c2ccc(Br)cc2)c(C#N)sc1=S
InChIKey: IJUOHSDHKJKRNX-RQZCQDPDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 606.7 nM (pChEMBL 6.21999979019165)
Descriptors: MW 366.31, ALogP 5.07, HBA 5, HBD 0, PSA 41.08, QED 0.56
Compound (SMILES): CCn1c(/N=C/c2ccc(Br)cc2)c(C#N)sc1=S
InChIKey: RODQBNNOMJMBCS-LZYBPNLTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 352.28, ALogP 4.68, HBA 5, HBD 0, PSA 41.08, QED 0.59
Compound (SMILES): N#Cc1sc(=S)n(-c2ccccc2)c1/N=C/c1ccc(Cl)cc1
InChIKey: YVJLBWNXURQJDZ-RGVLZGJSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 412.7 nM (pChEMBL 6.380000114440918)
Descriptors: MW 355.88, ALogP 5.54, HBA 5, HBD 0, PSA 41.08, QED 0.46
Compound (SMILES): CCCCn1c(/N=C/c2ccc(Cl)cc2)c(C#N)sc1=S
InChIKey: JBRMMYGZXWQQNS-VCHYOVAHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 24630 nM (pChEMBL 4.610000133514404)
Descriptors: MW 335.89, ALogP 5.35, HBA 5, HBD 0, PSA 41.08, QED 0.55
Compound (SMILES): CCCn1c(/N=C/c2ccc(Cl)cc2)c(C#N)sc1=S
InChIKey: RXZARIJPFRTZFQ-RQZCQDPDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 321.86, ALogP 4.96, HBA 5, HBD 0, PSA 41.08, QED 0.59
Compound (SMILES): CCn1c(/N=C/c2ccc(Cl)cc2)c(C#N)sc1=S
InChIKey: KTBRAYZGAPCYEM-LZYBPNLTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 19.82 nM (pChEMBL 7.699999809265137)
Descriptors: MW 307.83, ALogP 4.57, HBA 5, HBD 0, PSA 41.08, QED 0.62
Compound (SMILES): N#Cc1sc(=S)n(CCc2ccccc2)c1/N=C/c1ccc(F)cc1
InChIKey: NCVUFKVLEAXHCS-LPYMAVHISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 889.2 nM (pChEMBL 6.050000190734863)
Descriptors: MW 367.47, ALogP 5.28, HBA 5, HBD 0, PSA 41.08, QED 0.45
Compound (SMILES): CCCCn1c(/N=C/c2ccc(F)cc2)c(C#N)sc1=S
InChIKey: BYAYCDACMDPOIY-VCHYOVAHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 319.43, ALogP 4.84, HBA 5, HBD 0, PSA 41.08, QED 0.58
Compound (SMILES): CCCn1c(/N=C/c2ccc(F)cc2)c(C#N)sc1=S
InChIKey: GPMOBDZTUHTHGD-RQZCQDPDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 101.8 nM (pChEMBL 6.989999771118164)
Descriptors: MW 305.4, ALogP 4.45, HBA 5, HBD 0, PSA 41.08, QED 0.62
Compound (SMILES): CCn1c(/N=C/c2ccc(F)cc2)c(C#N)sc1=S
InChIKey: RBQRAOXNHTVJGE-LZYBPNLTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 10.98 nM (pChEMBL 7.960000038146973)
Descriptors: MW 291.38, ALogP 4.06, HBA 5, HBD 0, PSA 41.08, QED 0.63
Compound (SMILES): N#Cc1sc(=S)n(-c2ccccc2)c1/N=C/c1ccc(Br)cc1
InChIKey: CZGKLCQUUVSDMP-RGVLZGJSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 400.33, ALogP 5.65, HBA 5, HBD 0, PSA 41.08, QED 0.42
Compound (SMILES): N#Cc1sc(=S)n(CCc2ccccc2)c1/N=C/c1ccc(Br)cc1
InChIKey: QEFPHPOWHSXBBC-LPYMAVHISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 428.38, ALogP 5.91, HBA 5, HBD 0, PSA 41.08, QED 0.37
Compound (SMILES): C[C@H](CCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: USOOWRCOYYNZPU-LXVLQKCJSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 388.64, ALogP 6.11, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): C[C@H](CCCO)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YRMMDRYFJOUBOL-OLSVQSNTSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.58, ALogP 5.33, HBA 2, HBD 2, PSA 40.46, QED 0.66
Compound (SMILES): CC(C)(C)C(=O)OC1(N=O)CCCCC1
InChIKey: SBMXDWXZPSEJLJ-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P46406
Assay: Inhibition of rabbit muscle GAPDH assessed as residual enzyme activity after 60 mins by spectrophotometry
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 213.28, ALogP 3, HBA 4, HBD 0, PSA 55.73, QED 0.52
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1nc(Cl)c2ccccc2c1O
InChIKey: PVDFWPDMZYPBMH-INIZCTEOSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Pseudomonas sp. (strain AK-1)
UniProt: P80193
Assay: Binding affinity to Pseudomonas sp. AK1 BBOX by intrinsic tryptophan fluorescence quenching assay
Measurement: Kd = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 409.83, ALogP 3.5, HBA 4, HBD 4, PSA 115.31, QED 0.38
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)c1nc(Cl)c2ccccc2c1O
InChIKey: PVDFWPDMZYPBMH-MRXNPFEDSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Pseudomonas sp. (strain AK-1)
UniProt: P80193
Assay: Inhibition of Pseudomonas sp. AK1 BBOX assessed as hydroxylation of GBB to L-carnitine measured for 60 sec in presence of 2OG and Fe2+ by 1H NMR assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 409.83, ALogP 3.5, HBA 4, HBD 4, PSA 115.31, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)c1nc(Cl)c2ccccc2c1O)C(=O)O
InChIKey: CWHGHTIGHBSZMS-NSHDSACASA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Pseudomonas sp. (strain AK-1)
UniProt: P80193
Assay: Binding affinity to Pseudomonas sp. AK1 BBOX by intrinsic tryptophan fluorescence quenching assay
Measurement: Kd = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 336.78, ALogP 2.82, HBA 4, HBD 3, PSA 99.52, QED 0.73
Compound (SMILES): CC(C)C[C@@H](NC(=O)c1nc(Cl)c2ccccc2c1O)C(=O)O
InChIKey: CWHGHTIGHBSZMS-LLVKDONJSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Pseudomonas sp. (strain AK-1)
UniProt: P80193
Assay: Inhibition of Pseudomonas sp. AK1 BBOX assessed as hydroxylation of GBB to L-carnitine measured for 60 sec in presence of 2OG and Fe2+ by 1H NMR assay
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 336.78, ALogP 2.82, HBA 4, HBD 3, PSA 99.52, QED 0.73
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1nc(Cl)c2ccccc2c1O)C(=O)O
InChIKey: HSUYTQLGVGVBSZ-QMMMGPOBSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Pseudomonas sp. (strain AK-1)
UniProt: P80193
Assay: Binding affinity to Pseudomonas sp. AK1 BBOX by intrinsic tryptophan fluorescence quenching assay
Measurement: Kd = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 338.7, ALogP 1.25, HBA 5, HBD 4, PSA 136.82, QED 0.6
Compound (SMILES): O=C(O)C[C@@H](NC(=O)c1nc(Cl)c2ccccc2c1O)C(=O)O
InChIKey: HSUYTQLGVGVBSZ-MRVPVSSYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Pseudomonas sp. (strain AK-1)
UniProt: P80193
Assay: Inhibition of Pseudomonas sp. AK1 BBOX assessed as hydroxylation of GBB to L-carnitine measured for 60 sec in presence of 2OG and Fe2+ by 1H NMR assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 338.7, ALogP 1.25, HBA 5, HBD 4, PSA 136.82, QED 0.6
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1nc(Cl)c2ccccc2c1O)C(=O)O
InChIKey: RGWRILJSUBHAKV-VIFPVBQESA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Pseudomonas sp. (strain AK-1)
UniProt: P80193
Assay: Binding affinity to Pseudomonas sp. AK1 BBOX by intrinsic tryptophan fluorescence quenching assay
Measurement: Kd = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 352.73, ALogP 1.64, HBA 5, HBD 4, PSA 136.82, QED 0.58
Compound (SMILES): O=C(O)CC[C@@H](NC(=O)c1nc(Cl)c2ccccc2c1O)C(=O)O
InChIKey: RGWRILJSUBHAKV-SECBINFHSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Pseudomonas sp. (strain AK-1)
UniProt: P80193
Assay: Binding affinity to Pseudomonas sp. AK1 BBOX by intrinsic tryptophan fluorescence quenching assay
Measurement: Kd = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 352.73, ALogP 1.64, HBA 5, HBD 4, PSA 136.82, QED 0.58
Compound (SMILES): CCCCc1cc2ccnc(N)c2o1
InChIKey: BBMJIIIUNYCEJB-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells co-transfected with MD2 and sAP assessed as induction of NF-kappaB activity by reporter gene assay
Measurement: EC50 = 46200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 190.25, ALogP 2.75, HBA 3, HBD 1, PSA 52.05, QED 0.81
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccncc2)cc1.Cl
InChIKey: DVCLJVOQDUIPOT-HNCPQSOCSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 241.29, ALogP 2.35, HBA 3, HBD 2, PSA 68.01, QED 0.87
Compound (SMILES): CCN1C(=O)C(c2ccc(F)cc2)=C(c2ccc3c(c2)NC(=O)CO3)C1C
InChIKey: PORRNAABVGMIRR-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-Aldosterone from human MR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 366.39, ALogP 3.32, HBA 3, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): CC1C(c2ccc3c(c2)NC(=O)CO3)=C(c2ccc(F)cc2)C(=O)N1C1CC1
InChIKey: OHUSXUGFNIRYCY-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-Aldosterone from human MR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 378.4, ALogP 3.46, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): CC1C(c2ccc3c(c2)NC(=O)CO3)=C(c2ccc(F)cc2)C(=O)N1CCO
InChIKey: DUZYYZCQMINTFP-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-Aldosterone from human MR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 382.39, ALogP 2.29, HBA 4, HBD 2, PSA 78.87, QED 0.85
Compound (SMILES): CC1NC(=O)C(c2ccc(F)cc2)=C1c1ccc2c(c1)NC(=O)CO2
InChIKey: KSSVQFNXQVUTNB-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-Aldosterone from human MR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 338.34, ALogP 2.59, HBA 3, HBD 2, PSA 67.43, QED 0.88
Compound (SMILES): CC1NC(=O)C(c2ccc(F)cc2)=C1c1cc(F)c2c(c1)NC(=O)CO2
InChIKey: QKZAWMWPTSDSCF-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-Aldosterone from human MR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 356.33, ALogP 2.72, HBA 3, HBD 2, PSA 67.43, QED 0.87
Compound (SMILES): CC1NC(=O)C(c2ccc(F)cc2)=C1c1cc(Cl)c2c(c1)NC(=O)CO2
InChIKey: XWXVDWUFOLWWBG-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-Aldosterone from human MR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 372.78, ALogP 3.24, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): Cc1cc(C2=C(c3ccc(F)cc3)C(=O)NC2C)cc2c1OCC(=O)N2
InChIKey: DBJLPZIAKOMATO-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at MR (unknown origin) expressed in COS1 cells after 1 day by luciferase reporter gene assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 352.37, ALogP 2.89, HBA 3, HBD 2, PSA 67.43, QED 0.87
Compound (SMILES): O=C1COc2ccc(C3=C(c4ccc(F)cc4)C(=O)OC3)cc2N1
InChIKey: GUKNLDXVUBZZLL-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-Aldosterone from human MR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 325.3, ALogP 2.62, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): O=C1COc2ccc(C3=C(c4ccc(F)cc4F)C(=O)OC3)cc2N1
InChIKey: YDHMBCOVDPWSQA-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-Aldosterone from human MR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 343.29, ALogP 2.76, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): Cc1cc(F)ccc1C1=C(c2ccc3c(c2)NC(=O)CO3)COC1=O
InChIKey: OGPDZTLPNGLBNC-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-Aldosterone from human MR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 339.32, ALogP 2.93, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): CC1(C)OC(=O)C(c2ccc(F)cc2)=C1c1ccc2c(c1)NC(=O)CO2
InChIKey: FZLMYAVKTHSKIZ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-Aldosterone from human MR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 353.35, ALogP 3.4, HBA 4, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): CC1OC(=O)C(c2ccc(F)cc2)=C1c1ccc2c(c1)NC(=O)CO2
InChIKey: FLUKKJOWQPEDIT-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-Aldosterone from human MR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 339.32, ALogP 3.01, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): CC1(F)OC(=O)C(c2ccc(F)cc2)=C1c1ccc2c(c1)NC(=O)CO2
InChIKey: QHCUVUNJGMKZDL-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-Aldosterone from human MR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 357.31, ALogP 3.31, HBA 4, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): CCC1OC(=O)C(c2ccc(F)cc2)=C1c1ccc2c(c1)NC(=O)CO2
InChIKey: KJNMSNXRKPQPBK-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-Aldosterone from human MR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 353.35, ALogP 3.4, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): CC1C(c2ccc3c(c2)NC(=O)CO3)=C(c2ccc(F)cc2)C(=O)N1C
InChIKey: NZDONLCAMPFJHQ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-Aldosterone from human MR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 352.37, ALogP 2.93, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCCCNC(=O)Cc3ccc4c(c3)C(C)(C)C3=[N+]4CCC4OC5CCN6C(=C5C=C34)C(C)(C)c3cc(S(=O)(=O)[O-])ccc36)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: SAQDJUVZVCJZBP-LWAVODEVSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity to recombinant human Trap-1 by fluorescence polarization assay
Measurement: Kd = 51.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1159.41
Compound (SMILES): Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIKey: WOMJYJBQSUKEIE-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity to recombinant human Trap-1 by fluorescence polarization assay
Measurement: Kd = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 859.68, ALogP 6.55, HBA 13, HBD 5, PSA 199.88, QED 0.05
Compound (SMILES): CN(C)c1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2
InChIKey: RVJIQAYFTOPTKK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Competition Binding (Fluorescence Polarization) Assay: A fluorescein isothiocyanate (FITC) labeled GM was purchase from InvivoGen (ant-fgl-1). The interaction between HSP90 and labeled GM forms the basis for the fluorescence polarization assay. A free and fast-tumbling FITC labeled GM emits random light with respect to the plane of polarization plane of excited light, resulting in a lower polarization degree (mP) value. When GM is bound to HSP90, the complex tumble slower and the emitted light is polarized, resulting in a higher mP value. This competition binding assay was performed in 96-well plate and with each assay contained 10 and 50 nM of labeled GM and purified HSP90 protein (Assay Design, SPP-776F) respectively. The assay buffer contained 20 mM HEPES (pH 7.3), 50 mM KCl, 1 mM DTT, 50 mM MgCl2, 20 mM Na2MoO4, 0.01% NP40 with 0.1 mg/ml bovine gamma-globulin. Compounds are diluted in DMSO and added to the final assay before labeled GM with concentration range from 20 uM to 2 nM. mP value was determined by BioTek Synergy II with background subtraction after 24 hours of incubation at 4° C.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 442.59, ALogP 3.6, HBA 9, HBD 2, PSA 90.46, QED 0.54
Compound (SMILES): CN(C(=O)c1cnc(-c2ccncc2)s1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: OUMZBFBVBDVIMW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 452.54, ALogP 5.61, HBA 6, HBD 0, PSA 68.21, QED 0.34
Compound (SMILES): CN(C(=O)c1cnc(-c2cccnc2)s1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: RVCNJPSQYHGCGL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 452.54, ALogP 5.61, HBA 6, HBD 0, PSA 68.21, QED 0.34
Compound (SMILES): CN(C(=O)c1cc(-c2ccccc2)n[nH]1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: NGWIFPSXBHUWBP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 434.5, ALogP 5.48, HBA 4, HBD 1, PSA 71.11, QED 0.38
Compound (SMILES): CN(C(=O)c1cc(-c2ccncc2)n[nH]1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: HBDUWLUEYCDZSV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 435.49, ALogP 4.88, HBA 5, HBD 1, PSA 84, QED 0.41
Compound (SMILES): CN(C(=O)c1cc(-c2cccnc2)n[nH]1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: FZMHOVFBMKBANK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 435.49, ALogP 4.88, HBA 5, HBD 1, PSA 84, QED 0.41
Compound (SMILES): CN(C(=O)c1cc(-c2ccccn2)n[nH]1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: VHZKDDIQMBXKQV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 435.49, ALogP 4.88, HBA 5, HBD 1, PSA 84, QED 0.41
Compound (SMILES): CN(C(=O)c1ccncc1)c1ccc(OCc2cn3ccccc3n2)cc1
InChIKey: HZIZHNHVCNGYCV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 358.4, ALogP 3.58, HBA 5, HBD 0, PSA 59.73, QED 0.55
Compound (SMILES): Cc1cccc(COc2ccc(N(C)C(=O)c3ccc4ncsc4c3)cc2)n1
InChIKey: UGHSALYLYOIDLP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 389.48, ALogP 4.86, HBA 5, HBD 0, PSA 55.32, QED 0.49
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cn2)n1-c1ccccc1F
InChIKey: KNGHOEPRLUNXLI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: Displacement of [3H]glycine from GlyT2 in Wistar rat brainstem cells after 10 mins by scintillation counting analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 344.39, ALogP 4.7, HBA 4, HBD 0, PSA 43.6, QED 0.54