lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(S(C)(=O)=O)cc3)cc2)CC1
InChIKey: JNCKLKQBIMZPBF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 492.58, ALogP 1.63, HBA 8, HBD 2, PSA 130.08, QED 0.34
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc4c(c3)OCO4)cc2)CCNCC1
InChIKey: SYYRIPAKWJBIOW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 420.44, ALogP 1.61, HBA 8, HBD 3, PSA 123.19, QED 0.49
Compound (SMILES): C#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc4c(c3)OCO4)cc2)CC1
InChIKey: LMIHEFSBOIGKDH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 458.49, ALogP 1.95, HBA 8, HBD 2, PSA 114.4, QED 0.38
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc4c(c3)OCO4)cc2)CC1
InChIKey: BDONYXHHXNTUSW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 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 478.52, ALogP 1.97, HBA 9, HBD 2, PSA 123.63, QED 0.43
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc4c(c3)OCO4)cc2)CCN(C2CC2)CC1
InChIKey: ZHIRJJYNGRGHQQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 460.51, ALogP 2.48, HBA 8, HBD 2, PSA 114.4, QED 0.5
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc4c(c3)OCCO4)cc2)CCN(C2CC2)CC1
InChIKey: XFBRPTYLOIFAQR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 474.54, ALogP 2.53, HBA 8, HBD 2, PSA 114.4, QED 0.48
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCN(C2CC2)CC1
InChIKey: AOPZFYOXZYZEAC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 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 484.5, ALogP 3.77, HBA 6, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCNCC1
InChIKey: DZCGIZPIPKWUIX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 444.43, ALogP 2.9, HBA 6, HBD 3, PSA 104.73, QED 0.48
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCN(CCN2CCOCC2)CC1
InChIKey: VMWGPLRCSWOQJR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 557.59, ALogP 2.94, HBA 8, HBD 2, PSA 108.41, QED 0.38
Compound (SMILES): CC(C)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIKey: LTCNKRUYOJZZJO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 486.51, ALogP 4.02, HBA 6, HBD 2, PSA 95.94, QED 0.47
Compound (SMILES): CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIKey: JKRVXAWKSWVVCV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 472.49, ALogP 3.63, HBA 6, HBD 2, PSA 95.94, QED 0.49
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(SC(F)(F)F)cc3)cc2)CC1
InChIKey: ORSWNUGKUNQTLF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 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 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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate by fluorescence plate reader analysis
Measurement: IC50 < 1 nM (pChEMBL 9)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP assessed as p-nitrophenol release from pNPP substrate preincubated for 10 mins
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 628.44, ALogP 6.45, HBA 7, HBD 1, PSA 98.77, QED 0.24
Compound (SMILES): CCn1c(-c2ccc(F)cc2F)nc(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIKey: FBBLFPVYNGTOEN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells by ethidium bromide release assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 421.85, ALogP 4.81, HBA 3, HBD 1, PSA 46.92, QED 0.62
Compound (SMILES): Cc1nc(-c2ccc(F)cc2F)n(C)c1CC(=O)NCc1cccc(Cl)c1C
InChIKey: BKTOISVCIKRILI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells by ethidium bromide release assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 403.86, ALogP 4.49, HBA 3, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): CCn1c(-c2ccc(F)cc2F)nc(C)c1CC(=O)NCc1cccc(Cl)c1C
InChIKey: QGGIEEFOSPUOQF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells by ethidium bromide release assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 417.89, ALogP 4.98, HBA 3, HBD 1, PSA 46.92, QED 0.61
Compound (SMILES): CCn1c(-c2ccc(F)cc2F)nc(C)c1CC(=O)NCc1c(C)cccc1Cl
InChIKey: CHLAMVUSGFFORY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells by ethidium bromide release assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 417.89, ALogP 4.98, HBA 3, HBD 1, PSA 46.92, QED 0.61
Compound (SMILES): Cc1nc(-c2ccc(F)cc2F)n(C)c1CC(=O)NCc1ccc(F)c(F)c1F
InChIKey: MWOODXQJJURYQI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells by ethidium bromide release assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 409.36, ALogP 3.95, HBA 3, HBD 1, PSA 46.92, QED 0.51
Compound (SMILES): CCn1c(-c2ccc(F)cc2F)nc(C)c1CC(=O)NCc1ccc(F)c(F)c1F
InChIKey: TXLMYBCBSWOLLO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells by ethidium bromide release assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 423.38, ALogP 4.43, HBA 3, HBD 1, PSA 46.92, QED 0.47
Compound (SMILES): Cn1c(CC(=O)NCc2ccc(F)cc2Cl)cnc1-c1ccc(F)cc1F
InChIKey: ZOCGKPIVRNNENX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells by ethidium bromide release assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 393.8, ALogP 4.02, HBA 3, HBD 1, PSA 46.92, QED 0.71
Compound (SMILES): CCn1c(CC(=O)NCc2ccc(F)cc2Cl)cnc1-c1ccc(F)cc1F
InChIKey: GCOZZVCERGFMEM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells by ethidium bromide release assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 407.82, ALogP 4.5, HBA 3, HBD 1, PSA 46.92, QED 0.65
Compound (SMILES): Cc1c(Cl)cccc1CNC(=O)Cc1cnc(-c2ccc(F)cc2F)n1C
InChIKey: WRPHYPFMMUAFAX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells by ethidium bromide release assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 389.83, ALogP 4.19, HBA 3, HBD 1, PSA 46.92, QED 0.71
Compound (SMILES): O=C(NCCN1CCCCC1)P(=O)(O)O
InChIKey: RYOLSHSTDAURSO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human Carbonic anhydrase 9-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human Carbonic anhydrase 9-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
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 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 = 4300 nM (pChEMBL 5.369999885559082)
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 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 = 1500 nM (pChEMBL 5.820000171661377)
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 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 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 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 = 5800 nM (pChEMBL 5.239999771118164)
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 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 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 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 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 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 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 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 = 2900 nM (pChEMBL 5.539999961853027)
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 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 = 990 nM (pChEMBL 6)
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 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 = 650 nM (pChEMBL 6.190000057220459)
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 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 = 1600 nM (pChEMBL 5.800000190734863)
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 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 > 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 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 = 690 nM (pChEMBL 6.159999847412109)
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 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 = 1400 nM (pChEMBL 5.849999904632568)
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 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 = 320 nM (pChEMBL 6.5)
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 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 = 770 nM (pChEMBL 6.110000133514404)
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 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 = 5000 nM (pChEMBL 5.300000190734863)
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 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 = 690 nM (pChEMBL 6.159999847412109)
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 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 = 650 nM (pChEMBL 6.190000057220459)
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 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 = 950 nM (pChEMBL 6.019999980926514)
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 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 = 650 nM (pChEMBL 6.190000057220459)
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 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 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 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 = 520 nM (pChEMBL 6.28000020980835)
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 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 = 24000 nM (pChEMBL 4.619999885559082)
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 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 = 730 nM (pChEMBL 6.139999866485596)
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 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 = 1300 nM (pChEMBL 5.889999866485596)
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 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 = 1600 nM (pChEMBL 5.800000190734863)
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 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 = 760 nM (pChEMBL 6.119999885559082)
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 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 = 1300 nM (pChEMBL 5.889999866485596)
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 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 = 1000 nM (pChEMBL 6)
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 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 = 2000 nM (pChEMBL 5.699999809265137)
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 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 = 300 nM (pChEMBL 6.519999980926514)
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 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 = 1000 nM (pChEMBL 6)
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 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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 369.38, ALogP 3.19, HBA 5, HBD 1, PSA 76.46, QED 0.6
Compound (SMILES): COC(=O)COc1ccc(NC(=O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)cc1
InChIKey: YFPUNJFXZBNQQH-COGSUIBOSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Antagonist activity at His-tagged recombinant human sRBP expressed in Escherichia coli BL21(DE3) assessed as disruption of ROH-sRBP-TTR protein interaction after 2 hr by TR-FRET assay
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 463.62, ALogP 6.71, HBA 4, HBD 1, PSA 64.63, QED 0.25
Compound (SMILES): CC(=O)NCc1ccc2c(c1)[nH]c(=O)n2-c1cc(Cl)c(O)cc1O
InChIKey: LVPUGZIMDJSRFH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of Hsp90alpha ATPase activity by malachite green ATP-ase assay
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 347.76, ALogP 2.02, HBA 5, HBD 4, PSA 107.35, QED 0.58
Compound (SMILES): O=C(NCc1ccc2c(c1)[nH]c(=O)n2-c1cc(Cl)c(O)cc1O)c1ccccc1
InChIKey: JRHNMIKIHWAFJN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of Hsp90alpha ATPase activity by malachite green ATP-ase assay
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 409.83, ALogP 3.31, HBA 5, HBD 4, PSA 107.35, QED 0.41
Compound (SMILES): CS(=O)(=O)NCc1ccc2c(c1)[nH]c(=O)n2-c1cc(Cl)c(O)cc1O
InChIKey: SWZCAVRNPRSYJT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of Hsp90alpha ATPase activity by malachite green ATP-ase assay
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.81, ALogP 1.43, HBA 6, HBD 4, PSA 124.42, QED 0.54
Compound (SMILES): CCNC(=O)NCc1ccc2c(c1)[nH]c(=O)n2-c1cc(Cl)c(O)cc1O
InChIKey: MLVRXZUTFAOHBQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of Hsp90alpha ATPase activity by malachite green ATP-ase assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.8, ALogP 2.2, HBA 5, HBD 5, PSA 119.38, QED 0.48
Compound (SMILES): O=C(NCc1ccc2c(c1)[nH]c(=O)n2-c1cc(Cl)c(O)cc1O)Nc1ccccc1
InChIKey: TVJYYMLKSLKUDV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of Hsp90alpha ATPase activity by malachite green ATP-ase assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 424.84, ALogP 3.71, HBA 5, HBD 5, PSA 119.38, QED 0.34
Compound (SMILES): O=c1[nH]c2cc(CNS(=O)(=O)c3ccccc3)ccc2n1-c1cc(Cl)c(O)cc1O
InChIKey: CGVHSNVYRGHRAF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of Hsp90alpha ATPase activity by malachite green ATP-ase assay
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 445.88, ALogP 2.86, HBA 6, HBD 4, PSA 124.42, QED 0.38
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 ATPase activity by malachite green ATP-ase assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 495.94, ALogP 4.02, HBA 6, HBD 4, PSA 124.42, QED 0.29
Compound (SMILES): O=c1[nH]c2cc(CNS(=O)(=O)c3ccc4ccccc4c3)ccc2n1-c1cc(Cl)c(O)cc1O
InChIKey: PFQZZOPIWVZUBK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of Hsp90alpha ATPase activity by malachite green ATP-ase assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 495.94, ALogP 4.02, HBA 6, HBD 4, PSA 124.42, QED 0.29
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: PACFDFGGIPMOKL-QFIPXVFZSA-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 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 435.54, ALogP 4.99, HBA 6, HBD 1, PSA 85.17, QED 0.43
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1[C@@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: PACFDFGGIPMOKL-JOCHJYFZSA-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 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 435.54, ALogP 4.99, HBA 6, HBD 1, PSA 85.17, QED 0.43
Compound (SMILES): CCCc1nc2c(C)cc(C)nc2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: UVDVRIXPMWDFIT-QHCPKHFHSA-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 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 449.56, ALogP 5.38, HBA 6, HBD 1, PSA 85.17, QED 0.39
Compound (SMILES): Cc1cc(C)c2nc(C(C)C)n([C@H]3CCc4cc(-c5ccccc5-c5nnn[nH]5)ccc43)c2n1
InChIKey: HIAQXCKTDNPVSH-QHCPKHFHSA-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 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 449.56, ALogP 5.55, HBA 6, HBD 1, PSA 85.17, QED 0.39
Compound (SMILES): Cc1cc(C)c2nc(C3CC3)n([C@H]3CCc4cc(-c5ccccc5-c5nnn[nH]5)ccc43)c2n1
InChIKey: KVHCBGFGXVLDGD-QHCPKHFHSA-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 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 447.55, ALogP 5.31, HBA 6, HBD 1, PSA 85.17, QED 0.4
Compound (SMILES): CCc1nc2c(C)c(C)c(C)nc2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: PQLMUUHTNDBXNG-QHCPKHFHSA-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 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 449.56, ALogP 5.3, HBA 6, HBD 1, PSA 85.17, QED 0.4
Compound (SMILES): CCc1c(C)nc2c(nc(CC)n2[C@H]2CCc3cc(-c4ccccc4-c4nnn[nH]4)ccc32)c1C
InChIKey: BOHFIMKUULPBBT-DEOSSOPVSA-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 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 463.59, ALogP 5.56, HBA 6, HBD 1, PSA 85.17, QED 0.37
Compound (SMILES): CCc1cc(C)c2nc(CC)n([C@H]3CCc4cc(-c5ccccc5-c5nnn[nH]5)ccc43)c2n1
InChIKey: XXWXOZMPDDSSEJ-QHCPKHFHSA-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 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 449.56, ALogP 5.25, HBA 6, HBD 1, PSA 85.17, QED 0.4
Compound (SMILES): CCc1cc(C)c2nc(C(C)C)n([C@H]3CCc4cc(-c5ccccc5-c5nnn[nH]5)ccc43)c2n1
InChIKey: BYKYONJSKPPTTO-DEOSSOPVSA-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 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 463.59, ALogP 5.81, HBA 6, HBD 1, PSA 85.17, QED 0.36
Compound (SMILES): CCc1nc2c(C)cc(CC(C)C)nc2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: HHFWRZYDWOGTJX-VWLOTQADSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Tyr4-Sar1,Ile8-Angiotensin II from human Angiotensin 1 receptor after 60 mins by scintillation counting
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 477.62, ALogP 5.88, HBA 6, HBD 1, PSA 85.17, QED 0.33
Compound (SMILES): Cc1cc(CC(C)C)nc2c1nc(C(C)C)n2[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: HHBRJKDGDMTATE-SANMLTNESA-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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 491.64, ALogP 6.44, HBA 6, HBD 1, PSA 85.17, QED 0.3
Compound (SMILES): CCc1nc2c(CC(C)C)cc(C)nc2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: AEXHTGISYTXJPO-VWLOTQADSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Tyr4-Sar1,Ile8-Angiotensin II from human Angiotensin 1 receptor after 60 mins by scintillation counting
Measurement: IC50 = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 477.62, ALogP 5.88, HBA 6, HBD 1, PSA 85.17, QED 0.33
Compound (SMILES): CCc1nc2c(C)cc(Cc3ccccc3)nc2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: VNCRGDCFGIGDGA-NDEPHWFRSA-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 511.63, ALogP 6.28, HBA 6, HBD 1, PSA 85.17, QED 0.28
Compound (SMILES): CCc1nc2c(C)cc(CC(C)C)nc2n1[C@H]1CCc2cc(-c3ccccc3C(=O)O)ccc21
InChIKey: PSGXDVSUDNDHBN-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 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 453.59, ALogP 6.4, HBA 4, HBD 1, PSA 68.01, QED 0.37
Compound (SMILES): O=C(Nc1ccccc1)c1cc(Br)cc(Br)c1O
InChIKey: YALKQBRWLMDVSA-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding after 45 mins 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): O=C(c1ccccc1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: GEWSWDQRMYUYDV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 337.83, ALogP 5.78, HBA 2, HBD 0, PSA 20.31, QED 0.56
Compound (SMILES): COc1ccc(C(=O)N2c3ccccc3Sc3ccc(Cl)cc32)cc1
InChIKey: CSWHYHPUEDNIQY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 367.86, ALogP 5.79, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CC(C)=CCN(Cc1cc2c(=O)n(C)nnc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: MSZUZUSMRFTNMO-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human Nampt after 3 hrs by counting analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 503.01, ALogP 4.28, HBA 7, HBD 1, PSA 93.01, QED 0.36
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12
InChIKey: DNYBIOICMDTDAP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin) using RPPTLSPIPHIPR peptide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 44700 nM (pChEMBL 4.349999904632568)
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)/C=C/C[C@H](C)OC2=O
InChIKey: NEQZWEXWOFPKOT-ULSULSEOSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 362.38, ALogP 1.6, HBA 7, HBD 3, PSA 113.29, QED 0.65
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: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of NFkappa p65 isolated from nuclear extract of human HeLa cells by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.39, ALogP 1.82, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): COc1cccc(C(=O)/C=C/c2ccccc2)c1
InChIKey: YBUUDNGHUKBXSG-ZHACJKMWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 238.29, ALogP 3.59, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): COc1ccccc1C(=O)/C=C/c1ccccc1C(F)(F)F
InChIKey: BDZOPPCXQXPRKH-ZHACJKMWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 306.28, ALogP 4.61, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): COc1cccc(C(=O)/C=C/c2ccccc2C(F)(F)F)c1
InChIKey: UAHVTPOMQNJCJU-MDZDMXLPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 = 2118 nM (pChEMBL 5.670000076293945)
Descriptors: MW 306.28, ALogP 4.61, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1
InChIKey: OEGOGTZGMYUYAH-BJMVGYQFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 306.28, ALogP 4.61, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): CC(=O)NCCc1c(-c2ccccc2)nc2ccc3c(n12)CCO3
InChIKey: FQRYBWONTMVVIG-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 321.38, ALogP 2.61, HBA 4, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): CC(=O)NCCn1c(-c2ccccc2)nc2ccc3c(c21)CCO3
InChIKey: HXDMLNXTKCXVJM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 321.38, ALogP 2.77, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): CC(=O)NCCc1c(-c2ccccc2)nn2ccc3c(c12)CCO3
InChIKey: ZUNXJARMQXSYKS-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 0.085 nM (pChEMBL 10.069999694824219)
Descriptors: MW 321.38, ALogP 2.61, HBA 4, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): CC(=O)NCCc1c(C)nn2ccc3c(c12)CCO3
InChIKey: QFLFQDPFCMVEHV-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 259.31, ALogP 1.26, HBA 4, HBD 1, PSA 55.63, QED 0.9
Compound (SMILES): CCC(=O)NCCc1c(C)nn2ccc3c(c12)CCO3
InChIKey: GIJVMVBEOMPBKW-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 273.34, ALogP 1.65, HBA 4, HBD 1, PSA 55.63, QED 0.92
Compound (SMILES): CCc1nn2ccc3c(c2c1CCNC(C)=O)CCO3
InChIKey: IZDHETWMKYCGAU-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 273.34, ALogP 1.51, HBA 4, HBD 1, PSA 55.63, QED 0.92
Compound (SMILES): CCC(=O)NCCc1c(CC)nn2ccc3c(c12)CCO3
InChIKey: YADLGPNBFFIGRF-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 287.36, ALogP 1.9, HBA 4, HBD 1, PSA 55.63, QED 0.91
Compound (SMILES): CC(=O)NCCc1c(C2CC2)nn2ccc3c(c12)CCO3
InChIKey: RDQFXRPWPORRHK-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 285.35, ALogP 1.83, HBA 4, HBD 1, PSA 55.63, QED 0.93
Compound (SMILES): CCC(=O)NCCc1c(C2CC2)nn2ccc3c(c12)CCO3
InChIKey: UDDSCLMAPHXJFI-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 299.37, ALogP 2.22, HBA 4, HBD 1, PSA 55.63, QED 0.92