lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)C=C2C(=NN(c3ccc(F)cc3)C(N)=C2C#N)CO1
InChIKey: OWMKHCLWWXZHSO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 298.32, ALogP 2.43, HBA 5, HBD 1, PSA 74.64, QED 0.86
Compound (SMILES): CC1(C)C=C2C(=NN(c3ccccc3F)C(N)=C2C#N)CO1
InChIKey: JCNUINRROAGSQB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 298.32, ALogP 2.43, HBA 5, HBD 1, PSA 74.64, QED 0.86
Compound (SMILES): CC1(C)C=C2C(=NN(c3cccc(F)c3)C(N)=C2C#N)CO1
InChIKey: YIUWJAOUWDRGEU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 4497.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 298.32, ALogP 2.43, HBA 5, HBD 1, PSA 74.64, QED 0.86
Compound (SMILES): CC1(C)C=C2C(=NN(c3ccc(CCO)cc3)C(N)=C2C#N)CO1
InChIKey: YMDRBRIDRWTTIV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 2897.34 nM (pChEMBL 5.539999961853027)
Descriptors: MW 324.38, ALogP 1.83, HBA 6, HBD 2, PSA 94.87, QED 0.88
Compound (SMILES): COc1ccc(N2N=C3COC(C)(C)C=C3C(C#N)=C2N)cc1
InChIKey: SMJDNUQRYGOKHP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 2197.86 nM (pChEMBL 5.659999847412109)
Descriptors: MW 310.36, ALogP 2.3, HBA 6, HBD 1, PSA 83.87, QED 0.91
Compound (SMILES): COc1ccccc1N1N=C2COC(C)(C)C=C2C(C#N)=C1N
InChIKey: JVJCWCUWWXUARV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 6194.41 nM (pChEMBL 5.210000038146973)
Descriptors: MW 310.36, ALogP 2.3, HBA 6, HBD 1, PSA 83.87, QED 0.91
Compound (SMILES): COc1cccc(N2N=C3COC(C)(C)C=C3C(C#N)=C2N)c1
InChIKey: ATRISOSFVBFULC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 3597.49 nM (pChEMBL 5.440000057220459)
Descriptors: MW 310.36, ALogP 2.3, HBA 6, HBD 1, PSA 83.87, QED 0.91
Compound (SMILES): CC1(C)C=C2C(=NN(c3ccc(Oc4ccccc4)cc3)C(N)=C2C#N)CO1
InChIKey: CSWZWUWIDOQTNI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 22698.65 nM (pChEMBL 4.639999866485596)
Descriptors: MW 372.43, ALogP 4.08, HBA 6, HBD 1, PSA 83.87, QED 0.88
Compound (SMILES): NC(CCCCB(O)O)(C(=O)O)C1CC2CCC(C1)N2Cc1ccc(F)c(F)c1
InChIKey: ARDWWKALWVMWKW-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 410.27
Compound (SMILES): NC(CCCCB(O)O)(C(=O)O)C1CCNCC1
InChIKey: FCXWVVAHJVUIQP-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 258.13
Compound (SMILES): CC(C)CCN1CCC(C(N)(CCCCB(O)O)C(=O)O)CC1
InChIKey: CONKIKWEMAPHSS-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 328.26
Compound (SMILES): NC(CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccccc2)CC1
InChIKey: BAKHNESOOOCXTE-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 348.25
Compound (SMILES): NC(CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: GCGHKHBJSWJMRB-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 = 190 nM (pChEMBL 6.71999979019165)
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-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 417.14
Compound (SMILES): NC(CCCCB(O)O)(C(=O)O)C1CCN(CCc2ccc(Cl)cc2Cl)CC1
InChIKey: TZUNJQFRWWARNO-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 431.17
Compound (SMILES): NC(CCCCB(O)O)(C(=O)O)C1CCN(CCCc2ccc(Cl)cc2Cl)CC1
InChIKey: KYDXCKVQHIFMJU-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 = 50 nM (pChEMBL 7.300000190734863)
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-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 = 70 nM (pChEMBL 7.159999847412109)
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-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 = 4650 nM (pChEMBL 5.329999923706055)
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), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated human recombinant renin using (Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys(DABCYL)-Arg) as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
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), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated human recombinant renin using (Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys(DABCYL)-Arg) as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
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), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated human recombinant renin using (Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys(DABCYL)-Arg) as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
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), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated human recombinant renin using (Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys(DABCYL)-Arg) as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
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), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated human recombinant renin using (Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys(DABCYL)-Arg) as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
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), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of cynomolgus monkey plasma renin assessed as angiotensin 1 level after 60 mins by competitive radioimmunoassay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated human recombinant renin using (Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys(DABCYL)-Arg) as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
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), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated human recombinant renin using (Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys(DABCYL)-Arg) as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
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), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated human recombinant renin using (Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys(DABCYL)-Arg) as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
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), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated human recombinant renin using (Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys(DABCYL)-Arg) as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
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), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated human recombinant renin using (Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys(DABCYL)-Arg) as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
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), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated human recombinant renin using (Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys(DABCYL)-Arg) as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorescence assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
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)c1ccc(I)cc1
InChIKey: HPOYIUXREKMUJM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 22380 nM (pChEMBL 4.650000095367432)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 29680 nM (pChEMBL 4.53000020980835)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 31420 nM (pChEMBL 4.5)
Descriptors: MW 281.36, ALogP 2.1, HBA 4, HBD 1, PSA 65.15, QED 0.52
Compound (SMILES): O=C(OC1CSSC1)c1ccc(I)cc1
InChIKey: DLDRDGWEJWIERG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 33420 nM (pChEMBL 4.480000019073486)
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: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 42080 nM (pChEMBL 4.380000114440918)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 20430 nM (pChEMBL 4.690000057220459)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin)
Measurement: IC50 = 14050 nM (pChEMBL 4.849999904632568)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 22560 nM (pChEMBL 4.650000095367432)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin)
Measurement: IC50 = 24370 nM (pChEMBL 4.610000133514404)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 78190 nM (pChEMBL 4.110000133514404)
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 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 22290 nM (pChEMBL 4.650000095367432)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 35840 nM (pChEMBL 4.449999809265137)
Descriptors: MW 265.36, ALogP 3.09, HBA 4, HBD 1, PSA 42.09, QED 0.67
Compound (SMILES): O=C(OC1CSSC1)c1ccc(Br)cc1
InChIKey: HPRRQXUOHKBIAY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 33970 nM (pChEMBL 4.46999979019165)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-naltrindole from mouse delta opioid receptor expressed in CHO cells after 1.5 hrs
Measurement: Ki = 129.9 nM (pChEMBL 6.889999866485596)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-naltrindole from mouse delta opioid receptor expressed in CHO cells after 1.5 hrs
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-naltrindole from mouse delta opioid receptor expressed in CHO cells after 1.5 hrs
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-naltrindole from mouse delta opioid receptor expressed in CHO cells after 1.5 hrs
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-naltrindole from mouse delta opioid receptor expressed in CHO cells after 1.5 hrs
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-naltrindole from mouse delta opioid receptor expressed in CHO cells after 1.5 hrs
Measurement: Ki = 33.9 nM (pChEMBL 7.46999979019165)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-naltrindole from mouse delta opioid receptor expressed in CHO cells after 1.5 hrs
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-naltrindole from mouse delta opioid receptor expressed in CHO cells after 1.5 hrs
Measurement: Ki = 32.8 nM (pChEMBL 7.480000019073486)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-naltrindole from mouse delta opioid receptor expressed in CHO cells after 1.5 hrs
Measurement: Ki = 78.8 nM (pChEMBL 7.099999904632568)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-naltrindole from mouse delta opioid receptor expressed in CHO cells after 1.5 hrs
Measurement: Ki = 79.8 nM (pChEMBL 7.099999904632568)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-naltrindole from mouse delta opioid receptor expressed in CHO cells after 1.5 hrs
Measurement: Ki = 117.5 nM (pChEMBL 6.929999828338623)
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 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 = 7.61 nM (pChEMBL 8.119999885559082)
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 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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 366.31, ALogP 5.07, HBA 5, HBD 0, PSA 41.08, QED 0.56
Compound (SMILES): N#Cc1sc(=S)n(-c2ccccc2)c1/N=C/c1ccc(Cl)cc1
InChIKey: YVJLBWNXURQJDZ-RGVLZGJSSA-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 = 0.14 nM (pChEMBL 9.850000381469727)
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 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 = 9.6 nM (pChEMBL 8.020000457763672)
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 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 = 54.8 nM (pChEMBL 7.260000228881836)
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 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 = 1.44 nM (pChEMBL 8.84000015258789)
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 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 = 2.64 nM (pChEMBL 8.579999923706055)
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 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 = 0.027 nM (pChEMBL 10.569999694824219)
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 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 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 305.4, ALogP 4.45, HBA 5, HBD 0, PSA 41.08, QED 0.62
Compound (SMILES): N#Cc1sc(=S)n(CCc2ccccc2)c1/N=C/c1ccc(Br)cc1
InChIKey: QEFPHPOWHSXBBC-LPYMAVHISA-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 = 0.067 nM (pChEMBL 10.170000076293945)
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/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A 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 = 180 nM (pChEMBL 6.75)
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/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A 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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 360.58, ALogP 5.33, HBA 2, HBD 2, PSA 40.46, QED 0.66
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: 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 = 900 nM (pChEMBL 6.050000190734863)
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), Homo sapiens
UniProt: O75936
Assay: Inhibition of human BBOX using GBBF as substrate in presence of 2OG and Fe2+ using TBS-protected fluorescein probe by fluoride release assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
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: 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 = 26000 nM (pChEMBL 4.579999923706055)
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: 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 = 76000 nM (pChEMBL 4.119999885559082)
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: 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 = 22000 nM (pChEMBL 4.659999847412109)
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: 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 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 352.73, ALogP 1.64, HBA 5, HBD 4, PSA 136.82, QED 0.58
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccncc2)cc1.Cl
InChIKey: DVCLJVOQDUIPOT-HNCPQSOCSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-Progesterone from human PR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-Progesterone from human PR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-Progesterone from human PR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-Progesterone from human PR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-Progesterone from human PR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-Progesterone from human PR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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: Displacement of [3H]-Aldosterone from human MR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-Progesterone from human PR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-Progesterone from human PR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-Progesterone from human PR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-Progesterone from human PR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-Progesterone from human PR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-Progesterone from human PR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-Progesterone from human PR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-Progesterone from human PR expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
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: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Binding affinity to dog Grp94 by fluorescence polarization assay
Measurement: Kd = 2.5 nM (pChEMBL 8.600000381469727)
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: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Binding affinity to dog Grp94 by fluorescence polarization assay
Measurement: Kd = 6.6 nM (pChEMBL 8.180000305175781)
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: Inhibition of HSP90alpha (unknown origin)
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): CCc1nnc(-c2ccc(-c3ccccc3)cn2)n1-c1ccccc1F
InChIKey: KNGHOEPRLUNXLI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 344.39, ALogP 4.7, HBA 4, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1C
InChIKey: CNJJGPFTJIJTFI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 339.44, ALogP 5.47, HBA 3, HBD 0, PSA 30.71, QED 0.49
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(C)c1C
InChIKey: RVUWASDCOIJWGK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 353.47, ALogP 5.78, HBA 3, HBD 0, PSA 30.71, QED 0.47
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(N)c1C
InChIKey: FKNWKLYWGXANLI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 354.46, ALogP 5.05, HBA 4, HBD 1, PSA 56.73, QED 0.52
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(O)c1C
InChIKey: WQVLNNMZFIKSFN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 355.44, ALogP 5.18, HBA 4, HBD 1, PSA 50.94, QED 0.55
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(CO)c1C
InChIKey: QOWBYARCGMTVPY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 369.47, ALogP 4.96, HBA 4, HBD 1, PSA 50.94, QED 0.54
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(F)c1C
InChIKey: URNUWJQXXIKCEO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 357.43, ALogP 5.61, HBA 3, HBD 0, PSA 30.71, QED 0.48
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(C#N)c1C
InChIKey: WZUXSBMNGNCRPQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 364.45, ALogP 5.34, HBA 4, HBD 0, PSA 54.5, QED 0.49
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc([N+](=O)[O-])c1C
InChIKey: NMHFNABMCDUOFJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 384.44, ALogP 5.38, HBA 5, HBD 0, PSA 73.85, QED 0.34
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)nc2)n1-c1cccc(C#N)c1C
InChIKey: DAAWESBJYLHFAS-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.44, ALogP 4.74, HBA 5, HBD 0, PSA 67.39, QED 0.52
Compound (SMILES): CCc1nnc(-c2ccc(-c3ccccc3)nc2)n1-c1ccccc1F
InChIKey: PNFIZBYDSLBYNC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 344.39, ALogP 4.7, HBA 4, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccccn3)cc2)n1-c1ccccc1F
InChIKey: WRYCGINDUVPELG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 mins prior to substrate addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 330.37, ALogP 4.44, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)CC3CCCCC3)C2)nc1C
InChIKey: WGFQRYABVMIEHB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) expressed in CHO cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 448.55, ALogP 1.9, HBA 8, HBD 1, PSA 129.46, QED 0.63
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccccc3C)C2)nc1C
InChIKey: GGTGWEIXAJXKKN-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) expressed in CHO cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 456.52, ALogP 1.83, HBA 8, HBD 1, PSA 129.46, QED 0.62
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3cccc(C(F)(F)F)c3)C2)nc1C
InChIKey: YEBSUQZFWGNSHC-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) expressed in CHO cell membrane after 1 hr by scintillation counting analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 510.49, ALogP 2.54, HBA 8, HBD 1, PSA 129.46, QED 0.56
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3cccc(C)c3)C2)nc1C
InChIKey: OYDVLTHFEYJJPT-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) expressed in CHO cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 456.52, ALogP 1.83, HBA 8, HBD 1, PSA 129.46, QED 0.62
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(Cl)cc3)C2)nc1C
InChIKey: FZGNWTQJSVKAPD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 476.94, ALogP 2.17, HBA 8, HBD 1, PSA 129.46, QED 0.6