lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2cccs2)c1
InChIKey: GILNREMWBDGIQX-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl butyric acid from human PPARdelta
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 438.59, ALogP 6.54, HBA 4, HBD 1, PSA 55.76, QED 0.37
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ccco2)c1
InChIKey: OBKIMSJWEBCQKF-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl butyric acid from human PPARdelta
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 422.52, ALogP 6.07, HBA 4, HBD 1, PSA 68.9, QED 0.41
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ccccn2)c1
InChIKey: KZAXXZUCCUNGNL-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl butyric acid from human PPARdelta
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 433.55, ALogP 5.87, HBA 4, HBD 1, PSA 68.65, QED 0.41
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2cccnc2)c1
InChIKey: QNTSQSFJMIOVQR-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human Gal4-PPARdelta expressed in CV1 cells by transactivation assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 433.55, ALogP 5.87, HBA 4, HBD 1, PSA 68.65, QED 0.41
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ccncc2)c1
InChIKey: OAZGGHCYFQETEG-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human Gal4-PPARdelta expressed in CV1 cells by transactivation assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 433.55, ALogP 5.87, HBA 4, HBD 1, PSA 68.65, QED 0.41
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2cscn2)c1
InChIKey: AMPYGPPEIAEMQM-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in CV1 cells by transactivation assay
Measurement: EC50 = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 439.58, ALogP 5.93, HBA 5, HBD 1, PSA 68.65, QED 0.4
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2nccs2)c1
InChIKey: YKCDMDXQGXHXPW-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human Gal4-PPARdelta expressed in CV1 cells by transactivation assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 439.58, ALogP 5.93, HBA 5, HBD 1, PSA 68.65, QED 0.4
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2cocn2)c1
InChIKey: YLFNNNXHMYFDOH-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in CV1 cells by transactivation assay
Measurement: EC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 423.51, ALogP 5.47, HBA 5, HBD 1, PSA 81.79, QED 0.44
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ncco2)c1
InChIKey: ZDPYRQHDVDJEMD-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in CV1 cells by transactivation assay
Measurement: EC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 423.51, ALogP 5.47, HBA 5, HBD 1, PSA 81.79, QED 0.44
Compound (SMILES): Cc1cc(OCC[C@@H](C)Oc2ccc(Cl)cc2-c2ccccn2)ccc1CCC(=O)O
InChIKey: PHVHNSMKCROBSA-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl butyric acid from human PPARdelta
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 439.94, ALogP 5.96, HBA 4, HBD 1, PSA 68.65, QED 0.42
Compound (SMILES): Cc1cc(OCC[C@@H](C)Oc2ccc(C(F)(F)F)cc2-c2ccccn2)ccc1CCC(=O)O
InChIKey: AIUXBXGPPYWHFP-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in CV1 cells by transactivation assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 473.49, ALogP 6.33, HBA 4, HBD 1, PSA 68.65, QED 0.37
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(CC)c2)c(-c2ccccn2)c1
InChIKey: GYZNATQOXOBZSD-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in CV1 cells by transactivation assay
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 447.58, ALogP 6.13, HBA 4, HBD 1, PSA 68.65, QED 0.36
Compound (SMILES): CCc1cc(OCC[C@@H](C)Oc2ccc(C(F)(F)F)cc2-c2ccccn2)ccc1CCC(=O)O
InChIKey: JUWZDSPINIDMLW-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in CV1 cells by transactivation assay
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 487.52, ALogP 6.58, HBA 4, HBD 1, PSA 68.65, QED 0.33
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CCCCNC(=O)CC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC1=O
InChIKey: RDOFKMDVEDQFIJ-WQSAXVMWSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2 receptor expressed in human KAN-TS cells by [35S]GTP-gamma-S incorporation assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1698.96
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.O=P(O)(O)O
InChIKey: IQFYVLUXQXSJJN-SBSPUUFOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
InChIKey: ODBRNZZJSYPIDI-VJXVFPJBSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 448.38, ALogP -0.2, HBA 11, HBD 8, PSA 201.28, QED 0.25
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1O)Nc1ccccc1Br
InChIKey: MQBZVUNNWUIPMK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 352.14, ALogP 3.71, HBA 4, HBD 3, PSA 104.5, QED 0.44
Compound (SMILES): CCc1ccc(-c2ncc(C)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
InChIKey: CEZQCSLTMJJXSS-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by FRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 459.59, ALogP 5.42, HBA 5, HBD 1, PSA 75.55, QED 0.41
Compound (SMILES): Cc1cnc(-c2ccc(C(C)C)cc2)nc1N(C)CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: VAXBUDASTPYURF-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by FRET assay
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 473.62, ALogP 5.99, HBA 5, HBD 1, PSA 75.55, QED 0.36
Compound (SMILES): CC(=O)c1sc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)nc2)nc1C
InChIKey: VZQYLUXYBCRPJQ-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at human PPARdelta expressed in CV1 cells by GAL4 transactivation assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 466.56, ALogP 5.07, HBA 7, HBD 1, PSA 98.61, QED 0.33
Compound (SMILES): O=c1c2ccccc2ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: VNYFQXUDSXOXNV-HKUMRIAESA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human cloned P2Y6 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 517.21, ALogP -0.04, HBA 11, HBD 6, PSA 231.51, QED 0.25
Compound (SMILES): O=c1c2cc(F)ccc2ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: PWMTWCIWTNGYAD-HKUMRIAESA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 535.2, ALogP 0.1, HBA 11, HBD 6, PSA 231.51, QED 0.25
Compound (SMILES): O=c1c2cc(Cl)ccc2ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: OIBMBKVCJFCFMA-HKUMRIAESA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human cloned P2Y6 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 551.66, ALogP 0.62, HBA 11, HBD 6, PSA 231.51, QED 0.25
Compound (SMILES): O=c1c2cc(F)c(F)cc2ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: UVFKSFDIWKHRJL-HKUMRIAESA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human cloned P2Y6 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 553.19, ALogP 0.24, HBA 11, HBD 6, PSA 231.51, QED 0.24
Compound (SMILES): CSc1cc2ccn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)c2cc1F
InChIKey: PIOIJNXBHLURIU-BPGGGUHBSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human cloned P2Y6 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 581.3, ALogP 0.82, HBA 12, HBD 6, PSA 231.51, QED 0.18
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIKey: DTYWJKSSUANMHD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human recombinant adenosine receptor A2a
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 503.57, ALogP 2.16, HBA 12, HBD 1, PSA 125, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: RYFSQVRNVFCETF-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 446.46, ALogP 2.22, HBA 6, HBD 3, PSA 126.49, QED 0.5
Compound (SMILES): CCC1(CNC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(=O)NC(=O)NC1=O
InChIKey: OTYPWJTWIVTSCQ-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6370 nM (pChEMBL 5.196000099182129)
Descriptors: MW 460.49, ALogP 2.61, HBA 6, HBD 3, PSA 126.49, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(Cc4ccccc4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: ZVQXOBXYAOIXSK-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6370 nM (pChEMBL 5.196000099182129)
Descriptors: MW 522.56, ALogP 3.45, HBA 6, HBD 3, PSA 126.49, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C(C)C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: NRIFANAMCHKQRL-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6370 nM (pChEMBL 5.196000099182129)
Descriptors: MW 474.52, ALogP 2.86, HBA 6, HBD 3, PSA 126.49, QED 0.45
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(NC(=O)OC(C)(C)C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: CLZKGFRECSRANT-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6370 nM (pChEMBL 5.196000099182129)
Descriptors: MW 547.57, ALogP 2.48, HBA 8, HBD 4, PSA 164.82, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C4CCNCC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: NOXUFSHDRYQLKO-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6370 nM (pChEMBL 5.196000099182129)
Descriptors: MW 515.57, ALogP 2.2, HBA 7, HBD 4, PSA 138.52, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: WUUXXJBNJKDVJH-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6370 nM (pChEMBL 5.196000099182129)
Descriptors: MW 529.6, ALogP 2.55, HBA 7, HBD 3, PSA 129.73, QED 0.4
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(C(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: FLELGRFHQSJQFR-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6370 nM (pChEMBL 5.196000099182129)
Descriptors: MW 557.65, ALogP 3.32, HBA 7, HBD 3, PSA 129.73, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(C5CCOCC5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: JAJGEGVZSPWXRV-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6370 nM (pChEMBL 5.196000099182129)
Descriptors: MW 599.69, ALogP 3.1, HBA 8, HBD 3, PSA 138.96, QED 0.34
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(S(C)(=O)=O)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: ZRAQZYQKZITEAG-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6370 nM (pChEMBL 5.196000099182129)
Descriptors: MW 593.66, ALogP 1.88, HBA 8, HBD 3, PSA 163.87, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(C(=O)C(C)(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: WFZMQTYFKFRTGC-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6370 nM (pChEMBL 5.196000099182129)
Descriptors: MW 599.69, ALogP 3.49, HBA 7, HBD 3, PSA 146.8, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(C(=O)OC(C)(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: RKUJFFMHPNCFGS-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6370 nM (pChEMBL 5.196000099182129)
Descriptors: MW 615.69, ALogP 3.85, HBA 8, HBD 3, PSA 156.03, QED 0.34
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(N4CCN(C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: QQRACKPWBYRJJI-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6370 nM (pChEMBL 5.196000099182129)
Descriptors: MW 530.59, ALogP 1.2, HBA 8, HBD 3, PSA 132.97, QED 0.39
Compound (SMILES): C#CCN1CCN(C2(CNC(=O)c3ccc(OCc4cc(C)nc5ccccc45)cc3)C(=O)NC(=O)NC2=O)CC1
InChIKey: MCRBDLJEZXPESB-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6370 nM (pChEMBL 5.196000099182129)
Descriptors: MW 554.61, ALogP 1.21, HBA 8, HBD 3, PSA 132.97, QED 0.28
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(N4CCN(Cc5ccccc5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: MXSTVAAIMVPNIF-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6370 nM (pChEMBL 5.196000099182129)
Descriptors: MW 606.68, ALogP 2.77, HBA 8, HBD 3, PSA 132.97, QED 0.25
Compound (SMILES): Cc1cc(CC(C)C(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIKey: LCSZAZVGIKVASD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]S1P from human S1P2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.44, ALogP 5.78, HBA 5, HBD 1, PSA 85.45, QED 0.49
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(N4CCN(C(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: NIJRSBKAMIDLFF-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6370 nM (pChEMBL 5.196000099182129)
Descriptors: MW 558.64, ALogP 1.98, HBA 8, HBD 3, PSA 132.97, QED 0.36
Compound (SMILES): Cc1cc(C(C)CC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIKey: NPYHQSNOTFSWLT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]S1P from human S1P2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.44, ALogP 6.1, HBA 5, HBD 1, PSA 85.45, QED 0.47
Compound (SMILES): Cc1nc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: BCEWGYMSWUUCKJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]S1P from human S1P2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.42, ALogP 3.78, HBA 7, HBD 1, PSA 122.13, QED 0.64
Compound (SMILES): Cc1cc([C@@H]2C[C@H]2C(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIKey: VNRPRIAXZVNSEY-DLBZAZTESA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]S1P from human S1P2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.43, ALogP 5.71, HBA 5, HBD 1, PSA 85.45, QED 0.52
Compound (SMILES): Cc1cc([C@@H]2C[C@H]2C(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: UTNBQROSKIERML-RBUKOAKNSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [35S]GTP-gamma-S from human S1P3 receptor expressed in CHO cells
Measurement: EC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 403.44, ALogP 4.56, HBA 6, HBD 1, PSA 109.24, QED 0.64
Compound (SMILES): Cc1cc([C@H]2C[C@H]2C(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: UTNBQROSKIERML-RTBURBONSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]S1P from human S1P2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.44, ALogP 4.56, HBA 6, HBD 1, PSA 109.24, QED 0.64
Compound (SMILES): CC(=O)N1CCN(C2(CNC(=O)c3ccc(OCc4cc(C)nc5ccccc45)cc3)C(=O)NC(=O)NC2=O)CC1
InChIKey: QNXKVQKPSNZLGB-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6370 nM (pChEMBL 5.196000099182129)
Descriptors: MW 558.6, ALogP 1.12, HBA 8, HBD 3, PSA 150.04, QED 0.37
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(N4CCN(C(=O)c5cccnc5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: HLZGHZBDUQUWJL-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6370 nM (pChEMBL 5.196000099182129)
Descriptors: MW 621.65, ALogP 1.81, HBA 9, HBD 3, PSA 162.93, QED 0.25
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(N4CCN(C(=O)C(C)(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: VDNQILFFXZGSAK-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6370 nM (pChEMBL 5.196000099182129)
Descriptors: MW 600.68, ALogP 2.15, HBA 8, HBD 3, PSA 150.04, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(N4CCN(S(C)(=O)=O)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: FMMBVZGWJZFRLY-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6370 nM (pChEMBL 5.196000099182129)
Descriptors: MW 594.65, ALogP 0.53, HBA 9, HBD 3, PSA 167.11, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3COCC34C(=O)NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: CNPXAHGTJQERBN-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki > 4040 nM (pChEMBL 5.394000053405762)
Descriptors: MW 474.47, ALogP 1.6, HBA 7, HBD 3, PSA 135.72, QED 0.48
Compound (SMILES): CC(=O)N1CC(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C2(C1)C(=O)NC(=O)NC2=O
InChIKey: VXTLHKJGOCNUSX-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 515.53, ALogP 1.44, HBA 7, HBD 3, PSA 146.8, QED 0.44
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3CN(C(=O)C(C)(C)C)CC34C(=O)NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: AJLMUTLJMXTHCS-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki > 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 557.61, ALogP 2.46, HBA 7, HBD 3, PSA 146.8, QED 0.41
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3CN(C(=O)c4cccnc4)CC34C(=O)NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: VDZXMXGMCNRNLP-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 578.59, ALogP 2.12, HBA 8, HBD 3, PSA 159.69, QED 0.29
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3CN(S(C)(=O)=O)CC34C(=O)NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: IANBHIHXRLTEEH-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 551.58, ALogP 0.85, HBA 8, HBD 3, PSA 163.87, QED 0.38
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3CN(C(=O)OC(C)(C)C)CC34C(=O)NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: BIMPKRWFMWVAKJ-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 573.61, ALogP 2.82, HBA 8, HBD 3, PSA 156.03, QED 0.39
Compound (SMILES): CN(C)CCC(Oc1cccc(Cl)c1)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: NZCBCRNLDOCTQR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 431.02, ALogP 5.67, HBA 4, HBD 0, PSA 24.94, QED 0.43
Compound (SMILES): CN(C)CCC(Oc1ccc(Cl)c(Cl)c1)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: ZTNPNIPEXVPGCQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 465.47, ALogP 6.32, HBA 4, HBD 0, PSA 24.94, QED 0.36
Compound (SMILES): COc1cccc(C2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)c1
InChIKey: AJXWEERKJZAIJJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 412.55, ALogP 4.48, HBA 4, HBD 0, PSA 24.94, QED 0.63
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1Cl
InChIKey: WWSHLNJFRHBFML-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 446.99, ALogP 5.13, HBA 4, HBD 0, PSA 24.94, QED 0.55
Compound (SMILES): CN1Cc2cc(OCCCN3CCC(F)CC3)ccc2C(c2cccc(Cl)c2)C1
InChIKey: UHXAVJMDFYIMLP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 416.97, ALogP 5.12, HBA 3, HBD 0, PSA 15.71, QED 0.61
Compound (SMILES): CN1Cc2cc(OCCCN3CCC(F)CC3)ccc2C(c2ccc(Cl)c(Cl)c2)C1
InChIKey: UWWLHNUJLKTVOD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 451.41, ALogP 5.77, HBA 3, HBD 0, PSA 15.71, QED 0.52
Compound (SMILES): CN1Cc2cc(OCCCN3CCC(F)CC3)ccc2C(c2cc(Cl)ccc2Cl)C1
InChIKey: KRWTTWQHPPVRDH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 451.41, ALogP 5.77, HBA 3, HBD 0, PSA 15.71, QED 0.52
Compound (SMILES): CN1Cc2cc(OCCCN3CCC(F)CC3)ccc2C(c2ccccc2)C1
InChIKey: RELMLKVZHCPAMI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 0.7244 nM (pChEMBL 9.140000343322754)
Descriptors: MW 382.52, ALogP 4.47, HBA 3, HBD 0, PSA 15.71, QED 0.69
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1
InChIKey: ZYALYWXELCWDBL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 428.62, ALogP 5.19, HBA 4, HBD 0, PSA 15.71, QED 0.45
Compound (SMILES): CN1Cc2cc(OCCCN3CCC(F)CC3)ccc2C(c2ccc(C#N)cc2)C1
InChIKey: ZOTDNNWAQBXDPK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 407.53, ALogP 4.34, HBA 4, HBD 0, PSA 39.5, QED 0.67
Compound (SMILES): CN1Cc2cc(OCCCN3CCC(F)CC3)ccc2C(c2ccc(S(C)(=O)=O)cc2)C1
InChIKey: QRFMINZAYREUQJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 0.5248 nM (pChEMBL 9.279999732971191)
Descriptors: MW 460.62, ALogP 3.87, HBA 5, HBD 0, PSA 49.85, QED 0.59
Compound (SMILES): CN1Cc2cc(OCCCN3CCC(F)CC3)ccc2C(c2ccc(OC(F)F)cc2)C1
InChIKey: LGUCWRBFHWJFMF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 448.53, ALogP 5.07, HBA 4, HBD 0, PSA 24.94, QED 0.53
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(OCCCN4CCOCC4)ccc32)cc1
InChIKey: XYYGFCDTBHAUSN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 412.6, ALogP 4.09, HBA 5, HBD 0, PSA 24.94, QED 0.5
Compound (SMILES): COc1ccc([C@H]2CN(C)Cc3cc(OCCCN4CCOC[C@@H]4C)ccc32)cc1
InChIKey: DIMAAAZZSSXDEH-UQBPGWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 410.56, ALogP 3.76, HBA 5, HBD 0, PSA 34.17, QED 0.65
Compound (SMILES): COc1ccc([C@@H]2CN(C)Cc3cc(OCCCN4CCOC[C@@H]4C)ccc32)cc1
InChIKey: DIMAAAZZSSXDEH-DFBJGRDBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 410.56, ALogP 3.76, HBA 5, HBD 0, PSA 34.17, QED 0.65
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(C(N)=O)cc1)C(=O)O
InChIKey: OOJZMMQHNUJUPF-FKBYEOEOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human cloned mu opioid receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 600.7, ALogP -1.06, HBA 8, HBD 7, PSA 222.81, QED 0.12
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: HBDDEVHKKBWEQT-FKBYEOEOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human cloned mu opioid receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 572.69, ALogP -1.05, HBA 8, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(C(N)=O)cc1)C(N)=O
InChIKey: WVSXHGGHIPRNNC-FKBYEOEOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human cloned mu opioid receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 599.71, ALogP -1.66, HBA 8, HBD 7, PSA 228.6, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(N)cc1)C(=O)O
InChIKey: DFYAWCYXKNEWBW-IMNFJDCFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human cloned delta opioid receptor assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 568.68, ALogP 0.1, HBA 7, HBD 7, PSA 205.74, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cccc(C(N)=O)c1)C(=O)O
InChIKey: CPTUJVNVSNEVEH-IMNFJDCFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human cloned delta opioid receptor assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 596.69, ALogP -0.38, HBA 7, HBD 7, PSA 222.81, QED 0.13
Compound (SMILES): Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: MNNRFUWQCDJULI-CGIBELHQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human cloned mu opioid receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 624.74, ALogP 0.24, HBA 7, HBD 7, PSA 222.81, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc2nc(N)sc2c1)C(=O)O
InChIKey: VLIQMZUUPDOVAM-NWZJSZKRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human cloned delta opioid receptor assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 625.75, ALogP 0.71, HBA 9, HBD 7, PSA 218.63, QED 0.13
Compound (SMILES): Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: AYRRYHMNASIQTF-SDHOMARFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human cloned mu opioid receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 610.71, ALogP -0.15, HBA 7, HBD 7, PSA 222.81, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc2nc(N)sc2c1)C(=O)O
InChIKey: AHRIYJIWFATUOS-BVSLBCMMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human cloned delta opioid receptor assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 611.73, ALogP 0.32, HBA 9, HBD 7, PSA 218.63, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cccc(C(N)=O)c1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: LGORGTYVVSKEOB-KXJTVXFKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human cloned delta opioid receptor assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 713.79, ALogP -2.54, HBA 10, HBD 10, PSA 292.37, QED 0.07
Compound (SMILES): Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: OCIDAPABHMBEIS-VVPQYXBXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human cloned mu opioid receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 741.84, ALogP -1.93, HBA 10, HBD 10, PSA 292.37, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc2nc(N)sc2c1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: XSYMBKQKMSKFJU-LEKCGIOJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human cloned delta opioid receptor assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 742.86, ALogP -1.45, HBA 12, HBD 10, PSA 288.19, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc2nc(N)sc2c1)C(=O)O
InChIKey: NQZMBRNFTRPOCP-PWZKMPOXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human cloned mu opioid receptor assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 643.79, ALogP 0.42, HBA 10, HBD 7, PSA 218.63, QED 0.11
Compound (SMILES): COc1ccc2nccc([C@@H]3CN(C4CCN(Cc5cc6ccccc6[nH]5)CC4)C(=O)O3)c2c1
InChIKey: CUWYXEKZVGDQDJ-SANMLTNESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 456.55, ALogP 4.88, HBA 5, HBD 1, PSA 70.69, QED 0.46
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCN(C)CCc1ccccc1C3
InChIKey: AGZPZBJIQLGGOQ-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human cloned dopamine D5 receptor expressed in HEK 293 cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 320.44, ALogP 3.8, HBA 2, HBD 1, PSA 28.26, QED 0.74
Compound (SMILES): CN1CCc2ccccc2Cc2[nH]c3ccc(O)cc3c2CC1
InChIKey: UPTHGVUSCNDAPF-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human cloned dopamine D5 receptor expressed in HEK 293 cells
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 306.41, ALogP 3.49, HBA 2, HBD 2, PSA 39.26, QED 0.67
Compound (SMILES): COc1ccc2c(c1)CCN(C)CCc1c([nH]c3ccccc13)C2
InChIKey: DKYKQBWPYFTZHN-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human cloned dopamine D5 receptor expressed in HEK 293 cells
Measurement: Ki = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 320.44, ALogP 3.8, HBA 2, HBD 1, PSA 28.26, QED 0.74
Compound (SMILES): CN1CCc2cc(O)ccc2Cc2[nH]c3ccccc3c2CC1
InChIKey: LXEDLNSPOBVDQV-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human cloned dopamine D5 receptor expressed in HEK 293 cells
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 306.41, ALogP 3.49, HBA 2, HBD 2, PSA 39.26, QED 0.67
Compound (SMILES): COc1ccc2c(c1)c1c(n2C)Cc2ccccc2CCN(C)CC1
InChIKey: PZOVIFGFKIPBAC-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human cloned dopamine D5 receptor expressed in HEK 293 cells
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 334.46, ALogP 3.81, HBA 3, HBD 0, PSA 17.4, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C1CCNC(=N)N1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: MRXDGVXSWIXTQL-HYHFHBMOSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 607.71, ALogP 0.69, HBA 6, HBD 8, PSA 201.61, QED 0.14
Compound (SMILES): c1ccc(CSc2ncnc3c2cnn3Cc2ccccc2)cc1
InChIKey: SVEGGFBAMCRNEL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.43, ALogP 4.17, HBA 5, HBD 0, PSA 43.6, QED 0.41
Compound (SMILES): CN1CC(=O)N=C1NC(=O)Nc1cccc(Cl)c1
InChIKey: DWPQODZAOSWNHB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5d in rat brain membrane
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 266.69, ALogP 1.29, HBA 3, HBD 2, PSA 73.8, QED 0.8
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccc(O)cc2)nc1N
InChIKey: VVFRJCXNTHXSOG-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) 
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 287.32, ALogP 3.58, HBA 4, HBD 2, PSA 82.93, QED 0.75
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)c2c([nH]c1=O)-c1ccccc1OC2
InChIKey: ORBJBHORENRNCH-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 52999 nM (pChEMBL 4.28000020980835)
Descriptors: MW 334.76, ALogP 4.13, HBA 3, HBD 1, PSA 65.88, QED 0.73
Compound (SMILES): N#Cc1c(-c2ccccc2Cl)c2c([nH]c1=O)-c1ccccc1OC2
InChIKey: SGRUPDAVNVZWDX-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.76, ALogP 4.13, HBA 3, HBD 1, PSA 65.88, QED 0.73
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: LVYIDHZDGXAAGB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 353.46, ALogP 5.62, HBA 3, HBD 1, PSA 51.46, QED 0.48
Compound (SMILES): CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](S(C)(=O)=O)(C3)C2
InChIKey: ULLPKOZNMAWTIP-RXAJHBGNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 expressed in HEK cells
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 443.97, ALogP 3.74, HBA 4, HBD 1, PSA 72.47, QED 0.75
Compound (SMILES): CCS(=O)(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)C(C)(C)Oc1ccc(F)cc1Cl)C(C3)C2
InChIKey: BPIBIOIIJZPFME-TXBRZDKCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 expressed in HEK cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 458, ALogP 4.13, HBA 4, HBD 1, PSA 72.47, QED 0.7
Compound (SMILES): CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](S(=O)(=O)CC(N)=O)(C3)C2
InChIKey: PEERJNNYPXHLDJ-JPWRKOPWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 expressed in HEK cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 486.99, ALogP 2.6, HBA 5, HBD 2, PSA 115.56, QED 0.61
Compound (SMILES): CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](S(=O)(=O)CCCN1CCOCC1)(C3)C2
InChIKey: HVKZAAMCWANHEW-GIHQTTFSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 expressed in HEK cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 557.13, ALogP 3.84, HBA 6, HBD 1, PSA 84.94, QED 0.5
Compound (SMILES): CC(C)(Oc1ccccc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](S(C)(=O)=O)(C3)C2
InChIKey: BOJWTWDRXNJANH-YLGPJNIESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 expressed in HEK cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 425.98, ALogP 3.61, HBA 4, HBD 1, PSA 72.47, QED 0.78
Compound (SMILES): CC(C)(Oc1cccc(Cl)c1)C(=O)N[C@H]1C2CC3CC1C[C@](S(C)(=O)=O)(C3)C2
InChIKey: ALYTWLIPCNGVIJ-YLGPJNIESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 expressed in HEK cells
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 425.98, ALogP 3.61, HBA 4, HBD 1, PSA 72.47, QED 0.78
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](S(C)(=O)=O)(C3)C2
InChIKey: RSHUECPBXOMFTQ-YLGPJNIESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 expressed in HEK cells
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 425.98, ALogP 3.61, HBA 4, HBD 1, PSA 72.47, QED 0.78
Compound (SMILES): CC(C)(Oc1ccccc1C(F)(F)F)C(=O)N[C@H]1C2CC3CC1C[C@](S(C)(=O)=O)(C3)C2
InChIKey: HFZMOPIOWUPSSE-YLGPJNIESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 expressed in HEK cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 459.53, ALogP 3.97, HBA 4, HBD 1, PSA 72.47, QED 0.72
Compound (SMILES): COc1cc(F)ccc1OC(C)(C)C(=O)N[C@H]1C2CC3CC1C[C@](S(C)(=O)=O)(C3)C2
InChIKey: OXJFVFXQQOZVHD-TXBRZDKCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 expressed in HEK cells
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 439.55, ALogP 3.1, HBA 5, HBD 1, PSA 81.7, QED 0.74
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1F)C(=O)N[C@H]1C2CC3CC1C[C@](S(C)(=O)=O)(C3)C2
InChIKey: AGGRAAZXMDOZHP-RXAJHBGNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 expressed in HEK cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 443.97, ALogP 3.74, HBA 4, HBD 1, PSA 72.47, QED 0.75
Compound (SMILES): CC(C)(Oc1ccccc1)C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2
InChIKey: RJFGXRMIXRFUOJ-UMTQXKRCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 expressed in HEK cells
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 392.52, ALogP 2.2, HBA 4, HBD 2, PSA 98.49, QED 0.8
Compound (SMILES): CC(C)(Oc1ccccc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2
InChIKey: IKXWOMITWYKYSN-OQZFIPPTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 expressed in HEK cells
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 426.97, ALogP 2.85, HBA 4, HBD 2, PSA 98.49, QED 0.76
Compound (SMILES): CC(C)(Oc1cccc(Cl)c1)C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2
InChIKey: ZZXWSNKEDMSRRS-OQZFIPPTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 expressed in HEK cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 426.97, ALogP 2.85, HBA 4, HBD 2, PSA 98.49, QED 0.76
Compound (SMILES): CNS(=O)(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(C3)C2
InChIKey: LAWOOLSGJUVOSC-YLGPJNIESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 expressed in HEK cells
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 440.99, ALogP 3.11, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): CN(C)S(=O)(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(C3)C2
InChIKey: VJHGNFUYSRHHAB-IDNYSXLCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 expressed in HEK cells
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 455.02, ALogP 3.45, HBA 4, HBD 1, PSA 75.71, QED 0.71
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2)c1ccccc1
InChIKey: NNKZNDAYDMLMIA-UMTQXKRCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 expressed in HEK cells
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 376.52, ALogP 2.32, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): CC(C)(Oc1ccccc1OC(F)(F)F)C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2
InChIKey: KBPAWKAPWANKIO-OQZFIPPTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 expressed in HEK cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 476.52, ALogP 3.09, HBA 5, HBD 2, PSA 107.72, QED 0.66
Compound (SMILES): CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2
InChIKey: SKQLNVOBAKAAKC-LURQHNEFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 expressed in HEK cells
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 444.96, ALogP 2.99, HBA 4, HBD 2, PSA 98.49, QED 0.73
Compound (SMILES): CC(C)(Oc1c(Cl)cc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2
InChIKey: VUGLQUSKDGVICM-LBZAOVANSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 expressed in HEK cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 479.4, ALogP 3.64, HBA 4, HBD 2, PSA 98.49, QED 0.67
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](S(N)(=O)=O)(C3)C2
InChIKey: MEKFEFJATTVXSH-OQZFIPPTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human HSD1 expressed in HEK cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 426.97, ALogP 2.85, HBA 4, HBD 2, PSA 98.49, QED 0.76
Compound (SMILES): O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: SJDACOMXKWHBOW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.34, ALogP 3.38, HBA 3, HBD 3, PSA 69.56, QED 0.68