lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(SC(F)(F)F)cc3)cc2)CC1
InChIKey: ORSWNUGKUNQTLF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 534.58, ALogP 3.85, HBA 8, HBD 2, PSA 105.17, QED 0.28
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCNCC1
InChIKey: LCYYUMHWMVOGPC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 460.43, ALogP 2.78, HBA 7, HBD 3, PSA 113.96, QED 0.45
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCN(C2CC2)CC1
InChIKey: NBRBWZJMBITNBC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 500.5, ALogP 3.65, HBA 7, HBD 2, PSA 105.17, QED 0.44
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCN(Cc2ccccn2)CC1
InChIKey: IXVDOEAUVAJHER-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 551.54, ALogP 4.09, HBA 8, HBD 2, PSA 118.06, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2cc(OCc3ccc(C(F)(F)F)cc3)c(/C=C3\SC(=O)NC3=O)cc2Br)cc1
InChIKey: VZLAPPLGBUXEDV-JJFYIABZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of catalytic domain of SHP-1 expressed in Escherichia coli assessed as p-nitrophenol release from pNPP substrate preincubated for 10 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 628.44, ALogP 6.45, HBA 7, HBD 1, PSA 98.77, QED 0.24
Compound (SMILES): O=C(NCCN1CCCCC1)P(=O)(O)O
InChIKey: RYOLSHSTDAURSO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human Carbonic anhydrase 2-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 236.21, ALogP 0.36, HBA 3, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): O=C(NCCN1CCCC1)P(=O)(O)O
InChIKey: LDJFNCBTVZZEIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human Carbonic anhydrase 2-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 9660 nM (pChEMBL 5.010000228881836)
Descriptors: MW 222.18, ALogP -0.03, HBA 3, HBD 3, PSA 89.87, QED 0.58
Compound (SMILES): Cc1ncsc1-c1nc2ccccc2n1Cc1cc(=O)[nH]c2c(F)cccc12
InChIKey: JLTREXUJSHZINO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 390.44, ALogP 4.5, HBA 5, HBD 1, PSA 63.57, QED 0.49
Compound (SMILES): Cc1ncsc1-c1nc2ccccc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIKey: XVXARZLFMBTLPX-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 408.43, ALogP 4.64, HBA 5, HBD 1, PSA 63.57, QED 0.47
Compound (SMILES): O=c1cc(Cn2c(-c3cncs3)nc3ccccc32)c2ccc(F)c(F)c2[nH]1
InChIKey: VOOBOBZATBWARO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.41, ALogP 4.33, HBA 5, HBD 1, PSA 63.57, QED 0.5
Compound (SMILES): Cn1cncc1-c1nc2ccccc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIKey: UCLBURIPKVSCLH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.38, ALogP 3.6, HBA 5, HBD 1, PSA 68.5, QED 0.51
Compound (SMILES): Cc1ccncc1-c1nc2ccccc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIKey: QQCKSKXBWXYBNW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.4, ALogP 4.57, HBA 4, HBD 1, PSA 63.57, QED 0.48
Compound (SMILES): O=c1cc(Cn2c(-c3ccccn3)nc3ccccc32)c2ccc(F)c(F)c2[nH]1
InChIKey: RGRQCVIGXKDBGP-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.38, ALogP 4.27, HBA 4, HBD 1, PSA 63.57, QED 0.5
Compound (SMILES): O=c1cc(Cn2c(-c3cccnc3)nc3ccccc32)c2ccc(F)c(F)c2[nH]1
InChIKey: KBIQKIWQFBZCSC-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.38, ALogP 4.27, HBA 4, HBD 1, PSA 63.57, QED 0.5
Compound (SMILES): O=c1cc(Cn2c(-c3ccncc3)nc3ccccc32)c2ccc(F)c(F)c2[nH]1
InChIKey: BHKLGIPBXBEPAR-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 388.38, ALogP 4.27, HBA 4, HBD 1, PSA 63.57, QED 0.5
Compound (SMILES): Cc1cnccc1-c1nc2ccccc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIKey: LSABCIMCWCWEEJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 402.4, ALogP 4.57, HBA 4, HBD 1, PSA 63.57, QED 0.48
Compound (SMILES): CC(C)c1nc2ccccc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIKey: FLDIYLMUCKYPTP-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.37, ALogP 4.33, HBA 3, HBD 1, PSA 50.68, QED 0.6
Compound (SMILES): CCc1nc2ccccc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIKey: COQILBRZHVCERE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as inhibition ionomycin induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.35, ALogP 3.77, HBA 3, HBD 1, PSA 50.68, QED 0.62
Compound (SMILES): CC(C)(C)c1nc2ccccc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIKey: OMZGQQKGLKDWKF-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.4, ALogP 4.5, HBA 3, HBD 1, PSA 50.68, QED 0.57
Compound (SMILES): CCCc1nc2ccccc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIKey: UNZCJBQTJXLUJK-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 353.37, ALogP 4.16, HBA 3, HBD 1, PSA 50.68, QED 0.6
Compound (SMILES): O=c1cc(Cn2c(C3CC3)nc3ccccc32)c2ccc(F)c(F)c2[nH]1
InChIKey: POLSYQUAFHPPDT-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 351.36, ALogP 4.08, HBA 3, HBD 1, PSA 50.68, QED 0.6
Compound (SMILES): O=c1cc(Cn2c(C3CCC3)nc3ccccc32)c2ccc(F)c(F)c2[nH]1
InChIKey: XQZAAJNMEPNWTM-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 365.38, ALogP 4.47, HBA 3, HBD 1, PSA 50.68, QED 0.58
Compound (SMILES): O=c1cc(Cn2c(C3CCCC3)nc3ccccc32)c2ccc(F)c(F)c2[nH]1
InChIKey: UAASLCSDDANECG-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.41, ALogP 4.86, HBA 3, HBD 1, PSA 50.68, QED 0.55
Compound (SMILES): O=c1cc(Cn2c(C3CCCCC3)nc3ccccc32)c2ccc(F)c(F)c2[nH]1
InChIKey: ILLSIEUSSIOHJG-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.44, ALogP 5.25, HBA 3, HBD 1, PSA 50.68, QED 0.52
Compound (SMILES): CC(C)Cc1nc2ccccc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIKey: KPIBTYOXTSLBPM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 367.4, ALogP 4.4, HBA 3, HBD 1, PSA 50.68, QED 0.58
Compound (SMILES): CC(C)CCc1nc2ccccc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIKey: ASFKHVUIYNQULZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.43, ALogP 4.79, HBA 3, HBD 1, PSA 50.68, QED 0.54
Compound (SMILES): O=c1cc(Cn2c(CC3CC3)nc3ccccc32)c2ccc(F)c(F)c2[nH]1
InChIKey: PUXZHYROYCVZAX-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 365.38, ALogP 4.16, HBA 3, HBD 1, PSA 50.68, QED 0.59
Compound (SMILES): O=c1cc(Cn2c(CC3CCC3)nc3ccccc32)c2ccc(F)c(F)c2[nH]1
InChIKey: YPQASLRTQUGFHD-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 379.41, ALogP 4.55, HBA 3, HBD 1, PSA 50.68, QED 0.57
Compound (SMILES): O=c1cc(Cn2c(CC3CCCC3)nc3ccccc32)c2ccc(F)c(F)c2[nH]1
InChIKey: XYZJLPNLBXTRCR-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.44, ALogP 4.94, HBA 3, HBD 1, PSA 50.68, QED 0.53
Compound (SMILES): O=c1cc(Cn2c(C3CCC3)nc3ncccc32)c2ccc(F)c(F)c2[nH]1
InChIKey: BLYHNNQBGAYJIW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 366.37, ALogP 3.87, HBA 4, HBD 1, PSA 63.57, QED 0.6
Compound (SMILES): O=c1cc(Cn2c(C3CCC3)nc3cnccc32)c2ccc(F)c(F)c2[nH]1
InChIKey: QUUHTHLMYJGRAQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 366.37, ALogP 3.87, HBA 4, HBD 1, PSA 63.57, QED 0.6
Compound (SMILES): O=c1cc(Cn2c(C3CCC3)nc3ccncc32)c2ccc(F)c(F)c2[nH]1
InChIKey: FBRPJCVCHQIIDC-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.37, ALogP 3.87, HBA 4, HBD 1, PSA 63.57, QED 0.6
Compound (SMILES): O=c1cc(Cn2c(C3CCC3)nc3cccnc32)c2ccc(F)c(F)c2[nH]1
InChIKey: KRSHPNSDLBPOPO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.37, ALogP 3.87, HBA 4, HBD 1, PSA 63.57, QED 0.6
Compound (SMILES): Cc1ccnc2c1nc(C1CCC1)n2Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIKey: IPPZWNGYIIXWFO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.4, ALogP 4.18, HBA 4, HBD 1, PSA 63.57, QED 0.58
Compound (SMILES): O=c1cc(Cn2c(C3CCC3)nc3c(Cl)ccnc32)c2ccc(F)c(F)c2[nH]1
InChIKey: DEMCTPOHAFTGAY-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.82, ALogP 4.52, HBA 4, HBD 1, PSA 63.57, QED 0.55
Compound (SMILES): COc1ccnc2c1nc(C1CCC1)n2Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIKey: OBPMKZUKZANIQJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.4, ALogP 3.88, HBA 5, HBD 1, PSA 72.8, QED 0.57
Compound (SMILES): CN(C)c1ccnc2c1nc(C1CCC1)n2Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIKey: JMYRAFSCTWQKQF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 409.44, ALogP 3.93, HBA 5, HBD 1, PSA 66.81, QED 0.55
Compound (SMILES): O=c1cc(Cn2c(C3CCC3)nc3c(C(F)(F)F)ccnc32)c2ccc(F)c(F)c2[nH]1
InChIKey: NFSSFKOELUCPHD-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.37, ALogP 4.89, HBA 4, HBD 1, PSA 63.57, QED 0.47
Compound (SMILES): O=c1cc(Cn2c(C3CCC3)nc3nccnc32)c2ccc(F)c(F)c2[nH]1
InChIKey: ISGGXCWQSOCOCW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 367.36, ALogP 3.26, HBA 5, HBD 1, PSA 76.46, QED 0.6
Compound (SMILES): O=c1cc(Cn2c(C3CCCC3)nc3nccnc32)c2ccc(F)c(F)c2[nH]1
InChIKey: ZVUYKQNFKZJBGZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.39, ALogP 3.65, HBA 5, HBD 1, PSA 76.46, QED 0.59
Compound (SMILES): CC(C)Cc1nc2nccnc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIKey: VRWVDFOGASQGSR-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187 induced nitric oxide production incubated for 24 hrs measured after 18 hrs of ionomycin challenge using 2,3-diaminonaphthalene by fluorescence assay
Measurement: EC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 369.38, ALogP 3.19, HBA 5, HBD 1, PSA 76.46, QED 0.6
Compound (SMILES): O=c1[nH]c2cc(CNS(=O)(=O)c3cccc4ccccc34)ccc2n1-c1cc(Cl)c(O)cc1O
InChIKey: VUQDPFXQYOUHGL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of Hsp90alpha in human H1299 cells assessed as HIF-1alpha degradation by luciferase reporter assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 495.94, ALogP 4.02, HBA 6, HBD 4, PSA 124.42, QED 0.29
Compound (SMILES): CCc1nc2c(C)cc(CC(C)C)nc2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: HHFWRZYDWOGTJX-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD/Gal4 DNA binding domain by transactivation assay
Measurement: EC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 477.62, ALogP 5.88, HBA 6, HBD 1, PSA 85.17, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1)c1cc(Br)cc(Br)c1O
InChIKey: YALKQBRWLMDVSA-UHFFFAOYSA-N
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of refolded rhodanese (unknown origin) preincubated with Escherichia coli GroEL/GroES for 60 mins in absence of compound followed by compound addition by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.03, ALogP 4.17, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12
InChIKey: DNYBIOICMDTDAP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p35NCK (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 380.54, ALogP 4.4, HBA 6, HBD 3, PSA 80.27, QED 0.43
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)CCC[C@H](C)OC2=O
InChIKey: WFIUAGOQGGAREU-XZUJVHTDSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 364.39, ALogP 1.82, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): CCc1nn2ccc3c(c2c1CCNC(C)=O)CCO3
InChIKey: IZDHETWMKYCGAU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP release after 30 mins by multilabel plate reader
Measurement: EC50 = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 273.34, ALogP 1.51, HBA 4, HBD 1, PSA 55.63, QED 0.92
Compound (SMILES): CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O
InChIKey: IAWGZKRQDHPFCZ-OBHGTAHRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in baculovirus infected sf21 cells assessed as decrease in PGE2 formation using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 45 mins by LC-MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 498.75, ALogP 7.8, HBA 3, HBD 1, PSA 63.6, QED 0.31
Compound (SMILES): [BH3-]P(=O)(OP(=O)([O-])CP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)([O-])CP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: YPYSJXSDPVOGLO-XMQROHIXSA-J
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in COS7 cells assessed as enzyme-substrate-inhibitor dissociation constant using pnp-TMP as the substrate after 15 mins by malachite green reagent method
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 908.25
Compound (SMILES): [BH3-]P(=O)(OP(=O)([O-])CP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O)OP(=O)([O-])CP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: YBRXUFLEHFYAPQ-BNCCPBNFSA-J
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist activity at GFP tagged-human P2Y1 receptor expressed in human 1321N1 cells assessed as elevation in calcium level after 30 mins by fluorescence spectrophotometric analysis
Measurement: EC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 876.25
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])CP(=O)([O-])OP(=O)([O-])CP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: WRUMZGJBPNGAOZ-ONEIZVEPSA-J
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist activity at GFP tagged-human P2Y1 receptor expressed in human 1321N1 cells assessed as elevation in calcium level after 30 mins by fluorescence spectrophotometric analysis
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 832.45, ALogP -2.22, HBA 23, HBD 10, PSA 415.51, QED 0.06
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])CP(=O)([O-])OP(=O)([O-])CP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)O1.[Na+].[Na+].[Na+].[Na+]
InChIKey: WQZKGNULCHOJTP-OUVOEGGQSA-J
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in COS7 cells assessed as enzyme-substrate-inhibitor dissociation constant using pnp-TMP as the substrate after 15 mins by malachite green reagent method
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 800.45, ALogP -0.17, HBA 21, HBD 8, PSA 375.05, QED 0.08
Compound (SMILES): C/C(=C\CCc1ccoc1)C[C@H](O)C[C@@H](C)CCCc1ccoc1
InChIKey: SFDYMPBPKHWFDV-MQPQBDNESA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of human CD45 cytoplasmic domain (584 to 1281 residues) expressed in yeast using pNPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.47, ALogP 5.55, HBA 3, HBD 1, PSA 46.51, QED 0.55
Compound (SMILES): CN1CCc2cc(Sc3ccccc3)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: SHNWMDWBZSVNSQ-FSRHSHDFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1 dopamine receptor expressed in Ltk fibroblast cells after 60 mins by liquid scintillation counter
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 375.49, ALogP 5, HBA 4, HBD 2, PSA 43.7, QED 0.62
Compound (SMILES): CN1CCc2cc(SCCC(=O)O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: NPMZKCWNYFCFDT-XFULWGLBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1 dopamine receptor expressed in Ltk fibroblast cells after 60 mins by liquid scintillation counter
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 371.46, ALogP 3.42, HBA 5, HBD 3, PSA 81, QED 0.56
Compound (SMILES): CN1CCc2c3c(cc4c2[C@H]1Cc1ccc(O)c(O)c1-4)SCCC3=O.Cl
InChIKey: GMYKTVHNWLIJSX-BTQNPOSSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1 dopamine receptor expressed in Ltk fibroblast cells after 60 mins by liquid scintillation counter
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 353.44, ALogP 3.53, HBA 5, HBD 2, PSA 60.77, QED 0.71
Compound (SMILES): O=C(CCCc1ccccc1)Nc1ccc(O)cc1
InChIKey: NXQMUQUVSNFBIJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat recombinant TRPA1 expressed in HEK293 cells assessed as desensitization by measuring inhibition of allyl isothiocyanate induced intracellular calcium accumulation preincubated for 5 mins followed by allyl isothiocyanate stimulation by Fluo4-AM based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 3.35, HBA 2, HBD 2, PSA 49.33, QED 0.8
Compound (SMILES): COc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: UGUVGLVHRPLWRS-ZSOIEALJSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 337.34, ALogP 2.36, HBA 6, HBD 2, PSA 81.18, QED 0.84
Compound (SMILES): O=C1NC(Nc2ccc3c(c2)OCO3)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: QKACFWBQLNCAPU-XGICHPGQSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of mouse recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 351.32, ALogP 2.08, HBA 7, HBD 2, PSA 90.41, QED 0.81
Compound (SMILES): O=C1NC(Nc2ccc3c(c2)OCCO3)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: DZVXEFRGRDZOSG-QPEQYQDCSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of mouse recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 365.35, ALogP 2.13, HBA 7, HBD 2, PSA 90.41, QED 0.79
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: PGPHHJBZEGSUNE-JYRVWZFOSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q2NL51
Assay: Binding affinity to GSK3A in mouse brain homogenate after 3 hrs by competition affinity chromatographic analysis
Measurement: Kd = 3274 nM (pChEMBL 5.489999771118164)
Descriptors: MW 307.31, ALogP 2.35, HBA 5, HBD 2, PSA 71.95, QED 0.84
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(CCCOc2ccc(F)cc2)CC1
InChIKey: VNSQNNPGGZXQAN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 369.44, ALogP 3.57, HBA 4, HBD 1, PSA 50.26, QED 0.68
Compound (SMILES): C[C@H]1CC(N)=N[C@@H]2[C@H](Cl)[C@@H]21.Cl
InChIKey: IZIZKGZAEABSET-IEUZAGAGSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06518
Assay: Inhibition of rat iNOS
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 158.63, ALogP 0.99, HBA 2, HBD 1, PSA 38.38, QED 0.53
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(NC(=O)c3ccccc3)cc2)n1
InChIKey: ZKCAAGFLDZQGRH-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.44, ALogP 3.72, HBA 6, HBD 2, PSA 92.18, QED 0.39
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(C(C)(C)C)cc2)n1
InChIKey: QMAHTCRPGFEJOU-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.43, ALogP 3.76, HBA 5, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(Cl)cc2)n1
InChIKey: NGNBFAHURVSCGG-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.76, ALogP 3.12, HBA 5, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(O)cc2)n1
InChIKey: AZEYVCAPARHUDD-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.32, ALogP 2.17, HBA 6, HBD 2, PSA 83.31, QED 0.51
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc3c(c2)OCCO3)n1
InChIKey: YOCPSWNLBPSEPL-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.35, ALogP 2.24, HBA 7, HBD 1, PSA 81.54, QED 0.53
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc3c(c2)NC(=O)C3)n1
InChIKey: ZNBAASZQROSFAR-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.35, ALogP 1.96, HBA 6, HBD 2, PSA 92.18, QED 0.51
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2cccs2)n1
InChIKey: BUJNNVDRDXQSPZ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.35, ALogP 2.53, HBA 6, HBD 1, PSA 63.08, QED 0.52
Compound (SMILES): COC(=O)CSc1nc(C)cc(O)n1
InChIKey: NDOORHZZKWHUSR-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.25, ALogP 0.76, HBA 6, HBD 1, PSA 72.31, QED 0.45
Compound (SMILES): CC(=O)CSc1nc(C)cc(O)n1
InChIKey: SVUUYQJCKFMOIW-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 198.25, ALogP 1.17, HBA 5, HBD 1, PSA 63.08, QED 0.58
Compound (SMILES): Cc1cc(O)nc(SCC(=O)C(C)(C)C)n1
InChIKey: ILJHWOPYMZRUJN-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 240.33, ALogP 2.2, HBA 5, HBD 1, PSA 63.08, QED 0.65
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc(C)cc(O)n1
InChIKey: LDHVRTTYVRCAAV-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.31, ALogP 1.11, HBA 7, HBD 1, PSA 89.38, QED 0.36
Compound (SMILES): Cc1cc(O)nc(SCC(=O)NCCCCc2ccccc2)n1
InChIKey: VGIVLGHUCVQJCA-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.44, ALogP 2.72, HBA 5, HBD 2, PSA 75.11, QED 0.44
Compound (SMILES): Cc1cc(O)nc(SCC(=O)NCCCCCCc2ccccc2)n1
InChIKey: YAGMJQSXXVLPGT-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.5, ALogP 3.5, HBA 5, HBD 2, PSA 75.11, QED 0.39
Compound (SMILES): COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: ZLMDMGVNLQHTAU-QMTYFTJSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [S35]-MK-0499 binding to human ERG expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 619.52, ALogP 9.62, HBA 3, HBD 0, PSA 38.77, QED 0.26
Compound (SMILES): COCCN(C)Cc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: KQQDOLKHWXDVHM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]leuprorelin from recombinant human GnRH receptor expressed in CHO cells after 60 mins by X-ray counter
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 635.69, ALogP 4.97, HBA 9, HBD 2, PSA 106.83, QED 0.2
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: FOECKIWHCOYYFL-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity human P2Y6R expressed in human 1321N1 cells assessed as inhibition of UDP-induced [3H]inositol phosphate accumulation after 30 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.51, ALogP 7.36, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): C=CCN1C(=O)N2CC(C)N=C2c2[nH]c(-c3cc(C)nn3C)nc21
InChIKey: OEFLPWOTNGXQME-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki = 4.56 nM (pChEMBL 8.34000015258789)
Descriptors: MW 325.38, ALogP 1.7, HBA 5, HBD 1, PSA 82.41, QED 0.87
Compound (SMILES): C=CCN1C(=O)N2C[C@@H](C)N=C2c2[nH]c(-c3cc(C)nn3C)nc21
InChIKey: OEFLPWOTNGXQME-SNVBAGLBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki = 5.04 nM (pChEMBL 8.300000190734863)
Descriptors: MW 325.38, ALogP 1.7, HBA 5, HBD 1, PSA 82.41, QED 0.87
Compound (SMILES): C=CCN1C(=O)N2C[C@H](C)N=C2c2[nH]c(-c3cc(C)nn3C)nc21
InChIKey: OEFLPWOTNGXQME-JTQLQIEISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki = 6.03 nM (pChEMBL 8.220000267028809)
Descriptors: MW 325.38, ALogP 1.7, HBA 5, HBD 1, PSA 82.41, QED 0.87
Compound (SMILES): C=CCN1C(=O)N2CC(CC)N=C2c2[nH]c(-c3cc(C)nn3C)nc21
InChIKey: IDCILQLKRDAWDC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki = 3.01 nM (pChEMBL 8.520000457763672)
Descriptors: MW 339.4, ALogP 2.09, HBA 5, HBD 1, PSA 82.41, QED 0.87
Compound (SMILES): Cc1cc(-c2nc3c([nH]2)C2=NC(C)CN2C(=O)N3Cc2ccccc2)n(C)n1
InChIKey: ASPRGIZZIKFUIQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 375.44, ALogP 2.71, HBA 5, HBD 1, PSA 82.41, QED 0.76
Compound (SMILES): CCC1CN2C(=O)N(Cc3ccccc3)c3nc(-c4cc(C)nn4C)[nH]c3C2=N1
InChIKey: WORWRFFHAOPSQM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 389.46, ALogP 3.1, HBA 5, HBD 1, PSA 82.41, QED 0.74
Compound (SMILES): CC[C@@H]1CN2C(=O)N(Cc3ccccc3)c3nc(-c4cc(C)nn4C)[nH]c3C2=N1
InChIKey: WORWRFFHAOPSQM-OAHLLOKOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 389.46, ALogP 3.1, HBA 5, HBD 1, PSA 82.41, QED 0.74
Compound (SMILES): CC[C@H]1CN2C(=O)N(Cc3ccccc3)c3nc(-c4cc(C)nn4C)[nH]c3C2=N1
InChIKey: WORWRFFHAOPSQM-HNNXBMFYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 389.46, ALogP 3.1, HBA 5, HBD 1, PSA 82.41, QED 0.74
Compound (SMILES): CC(C)(N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)c(F)c2)C1
InChIKey: WGKXETUOZHHSRI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP 2C19
Measurement: IC50 > 8900 nM (pChEMBL 5.051000118255615)
Descriptors: MW 429.45, ALogP 3.79, HBA 5, HBD 2, PSA 76.18, QED 0.66
Compound (SMILES): C=CCN1C(=O)N2CC(C)N=C2c2[nH]c(-c3cc(OC)nn3C)nc21
InChIKey: WPTSXIFWKZTXKU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki = 2.36 nM (pChEMBL 8.630000114440918)
Descriptors: MW 341.38, ALogP 1.4, HBA 6, HBD 1, PSA 91.64, QED 0.85
Compound (SMILES): C=CCN1C(=O)N2CC(CC)N=C2c2[nH]c(-c3cc(OC)nn3C)nc21
InChIKey: KYWJAQQLSXJDBU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki = 1.96 nM (pChEMBL 8.710000038146973)
Descriptors: MW 355.4, ALogP 1.79, HBA 6, HBD 1, PSA 91.64, QED 0.83
Compound (SMILES): C=CCN1C(=O)N2C[C@@H](CC)N=C2c2[nH]c(-c3cc(OC)nn3C)nc21
InChIKey: KYWJAQQLSXJDBU-SNVBAGLBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 355.4, ALogP 1.79, HBA 6, HBD 1, PSA 91.64, QED 0.83
Compound (SMILES): C=CCN1C(=O)N2C[C@H](CC)N=C2c2[nH]c(-c3cc(OC)nn3C)nc21
InChIKey: KYWJAQQLSXJDBU-JTQLQIEISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki = 2.37 nM (pChEMBL 8.619999885559082)
Descriptors: MW 355.4, ALogP 1.79, HBA 6, HBD 1, PSA 91.64, QED 0.83
Compound (SMILES): COc1cc(-c2nc3c([nH]2)C2=NC(C)CN2C(=O)N3Cc2ccccc2)n(C)n1
InChIKey: GUQZGHDGKRREHX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki = 3.11 nM (pChEMBL 8.510000228881836)
Descriptors: MW 391.44, ALogP 2.41, HBA 6, HBD 1, PSA 91.64, QED 0.74
Compound (SMILES): COc1cc(-c2nc3c([nH]2)C2=N[C@H](C)CN2C(=O)N3Cc2ccccc2)n(C)n1
InChIKey: GUQZGHDGKRREHX-GFCCVEGCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki = 2.38 nM (pChEMBL 8.619999885559082)
Descriptors: MW 391.44, ALogP 2.41, HBA 6, HBD 1, PSA 91.64, QED 0.74
Compound (SMILES): COc1cc(-c2nc3c([nH]2)C2=N[C@@H](C)CN2C(=O)N3Cc2ccccc2)n(C)n1
InChIKey: GUQZGHDGKRREHX-LBPRGKRZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki = 2.52 nM (pChEMBL 8.600000381469727)
Descriptors: MW 391.44, ALogP 2.41, HBA 6, HBD 1, PSA 91.64, QED 0.74
Compound (SMILES): CCC1CN2C(=O)N(Cc3ccccc3)c3nc(-c4cc(OC)nn4C)[nH]c3C2=N1
InChIKey: NREAVSHWXOMIDU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki = 3.85 nM (pChEMBL 8.40999984741211)
Descriptors: MW 405.46, ALogP 2.8, HBA 6, HBD 1, PSA 91.64, QED 0.71
Compound (SMILES): C=CCN1C(=O)N2CC(C)N=C2c2[nH]c(-c3cc(OCc4ccccc4)nn3C)nc21
InChIKey: TULQMGBITLITRW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 417.47, ALogP 2.97, HBA 6, HBD 1, PSA 91.64, QED 0.62
Compound (SMILES): C=CCN1C(=O)N2CC(CC)N=C2c2[nH]c(-c3cc(OCc4ccccc4)nn3C)nc21
InChIKey: ULXDNGNUXJFVHV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 431.5, ALogP 3.36, HBA 6, HBD 1, PSA 91.64, QED 0.58
Compound (SMILES): CC1CN2C(=O)N(Cc3ccccc3)c3nc(-c4cc(OCc5ccccc5)nn4C)[nH]c3C2=N1
InChIKey: AVCVCCQJIMUKOJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 467.53, ALogP 3.98, HBA 6, HBD 1, PSA 91.64, QED 0.46
Compound (SMILES): CCC1CN2C(=O)N(Cc3ccccc3)c3nc(-c4cc(OCc5ccccc5)nn4C)[nH]c3C2=N1
InChIKey: QIQMUHOXVRMANV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation spectrometry
Measurement: Ki = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 481.56, ALogP 4.37, HBA 6, HBD 1, PSA 91.64, QED 0.42