lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NCc2ccccn2)cc1OC
InChIKey: KEWALFLCFJBWCO-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of OX2 receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 491.59, ALogP 3.57, HBA 7, HBD 1, PSA 82.15, QED 0.46
Compound (SMILES): COc1ccc(-c2ssc(=O)c2-c2ccc(OC)cc2)cc1
InChIKey: HXHFMMHFTDDRIF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human blood
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 330.43, ALogP 4.52, HBA 5, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NC2CCc3ccccc32)cc1OC
InChIKey: SGHBDLOMRUXKQF-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of OX2 receptor
Measurement: IC50 = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 516.64, ALogP 4.67, HBA 6, HBD 1, PSA 69.26, QED 0.45
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NC2Cc3ccccc3C2)cc1OC
InChIKey: RLJVDLOZEWOSAC-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of OX2 receptor
Measurement: IC50 = 1098 nM (pChEMBL 5.960000038146973)
Descriptors: MW 516.64, ALogP 4.15, HBA 6, HBD 1, PSA 69.26, QED 0.46
Compound (SMILES): COc1ccc2c(c1)C(NC(=O)CN1CCc3cc(OC)c(OC)cc3C1Cc1ccc(OC)c(OC)c1)CC2
InChIKey: JWMZPZFSAXVGMK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of OX2 receptor
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 546.66, ALogP 4.68, HBA 7, HBD 1, PSA 78.49, QED 0.4
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(O)cc1
InChIKey: RAYIDZVPIAJJPF-YVMONPNESA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase assessed as inhibition of NDAPH oxidation by non-linear regression analysis
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 237.31, ALogP 1.88, HBA 4, HBD 2, PSA 49.33, QED 0.58
Compound (SMILES): CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c2c1
InChIKey: FMKJJNOFXVDHKH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity against ERBB2 receptor kinase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 562.67, ALogP 4.7, HBA 9, HBD 2, PSA 111.03, QED 0.2
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCO)cc3)C[C@@]21C
InChIKey: WWIWFHZHCWWQLB-PABOLRIOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D-C124 cells transfected with luciferase gene linked to MMTV promoter assessed as inhibition of progesterone-induced luciferase transactivation activity after 24 hrs
Measurement: IC50 = 0.105 nM (pChEMBL 9.979999542236328)
Descriptors: MW 473.66, ALogP 5.16, HBA 4, HBD 2, PSA 60.77, QED 0.58
Compound (SMILES): CN(C)c1ccc(NC(=O)Nc2ccnc3c(F)ccc(F)c23)cc1
InChIKey: AZFKSWSBVCFBCG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to orexin receptor 2 (unknown origin)
Measurement: Ki = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 342.35, ALogP 4.22, HBA 3, HBD 2, PSA 57.26, QED 0.75
Compound (SMILES): CNC1CCCC1CN[C@H](C(=O)N1CCc2cc(OC)c(OC)cc2C1)C(C)(C)C
InChIKey: CUGHDZYIPPUBTP-RKOYOZNISA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 417.59, ALogP 2.98, HBA 5, HBD 2, PSA 62.83, QED 0.71
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NCc2cccnc2)cc1OC
InChIKey: QXTAWNHYFDPOOV-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of OX2 receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 491.59, ALogP 3.57, HBA 7, HBD 1, PSA 82.15, QED 0.46
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NCc2ccncc2)cc1OC
InChIKey: LVMFRJZEFUGGFU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of OX2 receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 491.59, ALogP 3.57, HBA 7, HBD 1, PSA 82.15, QED 0.46
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NCc2ccno2)cc1OC
InChIKey: YJHYFEBHYQUJOB-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of OX2 receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 481.55, ALogP 3.17, HBA 8, HBD 1, PSA 95.29, QED 0.47
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)N(C)C2CCCCC2)cc1OC
InChIKey: BADLGKGMDLCRRC-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of OX2 receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 496.65, ALogP 4.65, HBA 6, HBD 0, PSA 60.47, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccccc1)N(CC(=O)NC1CCc3ccccc31)CC2
InChIKey: AOHGDIAKNFOWEK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of OX2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.59, ALogP 4.65, HBA 4, HBD 1, PSA 50.8, QED 0.56
Compound (SMILES): COc1cccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NC2CCc3ccccc32)c1
InChIKey: IHIKZZHKYNNQTE-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of OX2 receptor
Measurement: IC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 486.61, ALogP 4.66, HBA 5, HBD 1, PSA 60.03, QED 0.5
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NC2CCc3ccccc32)cc1
InChIKey: KZVKGPJADMQNID-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of OX2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.61, ALogP 4.66, HBA 5, HBD 1, PSA 60.03, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc3c(c1)OCO3)N(CC(=O)NC1CCc3ccccc31)CC2
InChIKey: PSMVBRYVVNJIGG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of OX2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.6, ALogP 4.38, HBA 6, HBD 1, PSA 69.26, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C(Cc1ccccc1)C(=O)c1cc(Cl)cc(Cl)c1)CC2
InChIKey: WJWAVTWCDWTTCP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 498.41, ALogP 5.64, HBA 4, HBD 0, PSA 55.84, QED 0.31
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NCc2ccccc2)cc1OC
InChIKey: FYSUZYYFUUADES-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of OX2 receptor
Measurement: IC50 = 8152 nM (pChEMBL 5.090000152587891)
Descriptors: MW 490.6, ALogP 4.18, HBA 6, HBD 1, PSA 69.26, QED 0.46
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)Nc2ccccc2)cc1OC
InChIKey: RLFWDBHTXGQMCU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of OX2 receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 476.57, ALogP 4.5, HBA 6, HBD 1, PSA 69.26, QED 0.49
Compound (SMILES): COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2CC(=O)NCCc2ccccc2)cc1OC
InChIKey: YVHFWLYZVUCPFZ-VWLOTQADSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of OX2 receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 504.63, ALogP 4.22, HBA 6, HBD 1, PSA 69.26, QED 0.42
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NC(C)c2ccccc2)cc1OC
InChIKey: BPPYYMZLRANARW-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of OX2 receptor
Measurement: IC50 = 9499 nM (pChEMBL 5.019999980926514)
Descriptors: MW 504.63, ALogP 4.74, HBA 6, HBD 1, PSA 69.26, QED 0.43
Compound (SMILES): Cn1c(N/N=C(/C=C/c2cccs2)c2ccc(Cl)cc2)nc2ccccc2c1=O
InChIKey: HUFCEAKJRIKLJE-GOBCUEOZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by residual activity plot
Measurement: IC50 = 28050 nM (pChEMBL 4.550000190734863)
Descriptors: MW 420.93, ALogP 5.18, HBA 6, HBD 1, PSA 59.28, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: QVNZBDLTUKCPGJ-SHQCIBLASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human catalytic domain of TACE assessed as inhibit the cleavage of the substrate by fluorescence-based FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 476.58, ALogP 3.43, HBA 6, HBD 3, PSA 117.78, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)ssc2=O)cc1
InChIKey: WYJQMNFFXUBCFF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human blood
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 348.47, ALogP 3.91, HBA 5, HBD 0, PSA 51.21, QED 0.67
Compound (SMILES): O=c1ccsn1-c1cccc(Cl)c1F
InChIKey: FLVXYAGCEOJNQC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan substrate incubated for 60 mins in presence of 0.01% Triton-X by HPLC
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 229.66, ALogP 2.69, HBA 3, HBD 0, PSA 22, QED 0.74
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCCO)cc3)C[C@@]21C
InChIKey: SDRSOIXGIVEZMG-FMHBTXFXSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D-C124 cells transfected with luciferase gene linked to MMTV promoter assessed as inhibition of progesterone-induced luciferase transactivation activity after 24 hrs
Measurement: IC50 = 0.071 nM (pChEMBL 10.149999618530273)
Descriptors: MW 515.74, ALogP 6.33, HBA 4, HBD 2, PSA 60.77, QED 0.31
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCC4OCCO4)cc3)C[C@@]21C
InChIKey: RXBCIQKTFIEBFN-ONBGVYQJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D-C124 cells transfected with luciferase gene linked to MMTV promoter assessed as inhibition of progesterone-induced luciferase transactivation activity after 24 hrs
Measurement: IC50 = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 557.78, ALogP 6.71, HBA 5, HBD 1, PSA 59, QED 0.28
Compound (SMILES): O=C(Nc1cccc(OCc2ccc(-c3c(F)cc(F)cc3F)cc2)c1)C1CCNCC1
InChIKey: WLQYOEWLVPBLRE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine factor 2a by amydolitic assay
Measurement: Ki = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 440.47, ALogP 5.29, HBA 3, HBD 2, PSA 50.36, QED 0.55
Compound (SMILES): CC(C)(C)NCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1F
InChIKey: OKGGBPZMSDNNFA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Activation of human CYP3A4 using DEF substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.86, ALogP 5.66, HBA 3, HBD 2, PSA 36.95, QED 0.63
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O.O.O.O
InChIKey: RXDALBZNGVATNY-CWLIKTDRSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 349.41, ALogP 0.32, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): Cn1c(N/N=C(/C=C/c2ccco2)c2ccc(Cl)cc2)nc2ccccc2c1=O
InChIKey: XVUMYMUVIXBAPA-GOBCUEOZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by residual activity plot
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 404.86, ALogP 4.71, HBA 6, HBD 1, PSA 72.42, QED 0.39
Compound (SMILES): COc1ccc(C(/C=C/c2ccco2)=N\Nc2nc3ccccc3c(=O)n2C)cc1
InChIKey: HDLQTTABRRDUNP-BDVGNSTOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by residual activity plot
Measurement: IC50 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 400.44, ALogP 4.06, HBA 7, HBD 1, PSA 81.65, QED 0.39
Compound (SMILES): Cn1c(N/N=C(/C=C/c2ccccc2)c2ccccc2)nc2ccccc2c1=O
InChIKey: VDLWZPHDBLTFJX-GGAGPYIISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by residual activity plot
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 380.45, ALogP 4.46, HBA 5, HBD 1, PSA 59.28, QED 0.41
Compound (SMILES): O=C(COC(=O)c1cncc(Br)c1)NC12CC3CC(CC(C3)C1)C2
InChIKey: TWIFTACIIRLRTJ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 393.28, ALogP 3.09, HBA 4, HBD 1, PSA 68.29, QED 0.8
Compound (SMILES): Cn1c(N/N=C(/C=C/c2ccc(Cl)cc2)c2ccccc2)nc2ccccc2c1=O
InChIKey: KEQKTWWCSKNXQJ-JZZZJTMASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by residual activity plot
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 414.9, ALogP 5.12, HBA 5, HBD 1, PSA 59.28, QED 0.36
Compound (SMILES): Cn1c(N/N=C(/C=C/c2cccc(Cl)c2)c2ccccc2)nc2ccccc2c1=O
InChIKey: ABGOGFWQPPIWMO-KCWBWNHQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 414.9, ALogP 5.12, HBA 5, HBD 1, PSA 59.28, QED 0.36
Compound (SMILES): Cc1ccc(/C=C/C(=N/Nc2nc3ccccc3c(=O)n2C)c2ccccc2)cc1
InChIKey: CPYIIAFGKMQVIQ-WRJLTIOISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by residual activity plot
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 394.48, ALogP 4.77, HBA 5, HBD 1, PSA 59.28, QED 0.39
Compound (SMILES): COc1ccc(/C=C/C(=N/Nc2nc3ccccc3c(=O)n2C)c2ccccc2)cc1
InChIKey: XUPKPFRFQBADCH-RPUDOLOISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by residual activity plot
Measurement: IC50 = 9050 nM (pChEMBL 5.039999961853027)
Descriptors: MW 410.48, ALogP 4.47, HBA 6, HBD 1, PSA 68.51, QED 0.38
Compound (SMILES): C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1
InChIKey: MBMQEIFVQACCCH-QBODLPLBSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 318.37, ALogP 3.58, HBA 5, HBD 2, PSA 83.83, QED 0.71
Compound (SMILES): C[C@H]1CCCC(=O)[C@@H](C)CC/C=C/c2cc(O)cc(O)c2C(=O)O1
InChIKey: UUJWDQDIRVJCGT-KMEVASEGSA-N
Target: Carbonyl reductase [NADPH] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16152
Assay: Binding affinity to human recombinant carbonyl reductase 1 expressed in Escherichia coli assessed as NADPH oxidation using isatin as substrate
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 332.4, ALogP 3.83, HBA 5, HBD 2, PSA 83.83, QED 0.71
Compound (SMILES): CS(=O)(=O)CCNCc1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cs1
InChIKey: MNNXRVSQOABRRP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 598.13, ALogP 6, HBA 9, HBD 2, PSA 106.1, QED 0.18
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.Cl
InChIKey: DGHHQBMTXTWTJV-BQAIUKQQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 421.45, ALogP 1.85, HBA 8, HBD 2, PSA 104.89, QED 0.49
Compound (SMILES): Cn1c(N/N=C(/C=C/c2ccc(Br)cc2)c2ccccc2)nc2ccccc2c1=O
InChIKey: ADFIYXXUDVLHHC-JZZZJTMASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by residual activity plot
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 459.35, ALogP 5.23, HBA 5, HBD 1, PSA 59.28, QED 0.33
Compound (SMILES): CCOc1ccc(/C=C/C(=N/Nc2nc3ccccc3c(=O)n2C)c2ccccc2)cc1
InChIKey: LZESAUFJWYJSRR-PEVYNUSTSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by residual activity plot
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 424.5, ALogP 4.86, HBA 6, HBD 1, PSA 68.51, QED 0.34
Compound (SMILES): COc1ccc(/C=C/C(=N/Nc2nc3ccccc3c(=O)n2C)c2ccccc2)cc1OC
InChIKey: TVOIBTJSCCYECN-HWSJZFCISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by residual activity plot
Measurement: IC50 = 68010 nM (pChEMBL 4.170000076293945)
Descriptors: MW 440.5, ALogP 4.48, HBA 7, HBD 1, PSA 77.74, QED 0.34
Compound (SMILES): Cc1ccc(C2=NN(c3nc4ccccc4c(=O)n3C)C(c3cccs3)C2)cc1
InChIKey: QVXMEQFRTCVWEH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate after 60 mins by residual activity plot
Measurement: IC50 = 70830 nM (pChEMBL 4.150000095367432)
Descriptors: MW 400.51, ALogP 4.66, HBA 6, HBD 0, PSA 50.49, QED 0.5
Compound (SMILES): C/C=C/C=C/C=C1/C=C(CCC(=O)NO)C(=O)OC1
InChIKey: LCTLPROJUJRGOK-FOZCRLHDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 263.29, ALogP 1.81, HBA 4, HBD 2, PSA 75.63, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)NC2CC2c2ccccc2)cc1
InChIKey: FHLMWCQAIOTWHF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 345.42, ALogP 1.69, HBA 3, HBD 3, PSA 101.29, QED 0.77
Compound (SMILES): N#Cc1c(N)n(-c2cccc(S(N)(=O)=O)c2)c2nc3ccccc3nc12
InChIKey: DXOAWJNLBQVVMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 364.39, ALogP 1.67, HBA 7, HBD 2, PSA 140.68, QED 0.55
Compound (SMILES): O=P([O-])([O-])[C@@H](CCCc1cccc(Oc2ccccc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: DRADVLDMPYYQDB-UFRNLTNDSA-K
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite by liquid scintillation
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 386.36, ALogP 3.19, HBA 4, HBD 3, PSA 121.13, QED 0.47
Compound (SMILES): O=P([O-])([O-])[C@H](CCCc1cccc(Oc2ccccc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: DRADVLDMPYYQDB-OKUPDQQSSA-K
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite by liquid scintillation
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 386.36, ALogP 3.19, HBA 4, HBD 3, PSA 121.13, QED 0.47
Compound (SMILES): Cn1c(N2N=C(c3ccc(Cl)cc3)CC2c2cccs2)nc2ccccc2c1=O
InChIKey: UKVIVIIAPCXOOH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 25560 nM (pChEMBL 4.590000152587891)
Descriptors: MW 420.93, ALogP 5, HBA 6, HBD 0, PSA 50.49, QED 0.47
Compound (SMILES): COc1ccc(C2=NN(c3nc4ccccc4c(=O)n3C)C(c3cccs3)C2)cc1
InChIKey: NPGNQYCGVMCDOM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 16270 nM (pChEMBL 4.789999961853027)
Descriptors: MW 416.51, ALogP 4.36, HBA 7, HBD 0, PSA 59.72, QED 0.5
Compound (SMILES): Cc1ccc(C2=NN(c3nc4ccccc4c(=O)n3C)C(c3ccco3)C2)cc1
InChIKey: JYNQYMFNROMDJI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate after 60 mins by residual activity plot
Measurement: IC50 = 77130 nM (pChEMBL 4.110000133514404)
Descriptors: MW 384.44, ALogP 4.19, HBA 6, HBD 0, PSA 63.63, QED 0.53
Compound (SMILES): Cn1c(N2N=C(c3ccc(Cl)cc3)CC2c2ccco2)nc2ccccc2c1=O
InChIKey: DFPSNZGMYXFTMK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 404.86, ALogP 4.54, HBA 6, HBD 0, PSA 63.63, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN2C(=O)c3ccccc3C2=O)cc1
InChIKey: RVBIHRGXDKNPKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 387.42, ALogP 0.29, HBA 5, HBD 2, PSA 126.64, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2sc3ccccc3c2Cl)cc1
InChIKey: GQRCHISWJAAWLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 394.91, ALogP 3.17, HBA 4, HBD 2, PSA 89.26, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: RXAAVLURIXEENO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 344.39, ALogP 0.95, HBA 4, HBD 2, PSA 106.33, QED 0.84
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2sc3c(c2c1=O)CCCC3
InChIKey: VFGXLFIRGCNKSK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 490.63, ALogP 2.9, HBA 8, HBD 2, PSA 124.15, QED 0.3
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(/C=C/C(=O)NCc3cccnc3)s2)Oc2ccccc21
InChIKey: XZSDNYHHWDDDFV-SNTPLNSLSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL expressed in baculovirus system by ELISA
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 417.49, ALogP 3.87, HBA 5, HBD 1, PSA 71.53, QED 0.64
Compound (SMILES): C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)O)(CC1=O)C2
InChIKey: KFVUFODCZDRVSS-XGBBNYNSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) by DAS-ELISA
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 318.46, ALogP 4.44, HBA 2, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(NS(C)(=O)=O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: QLCHTHMQAIFKIQ-GARMOQFJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium uptake
Measurement: EC50 = 0.106 nM (pChEMBL 9.970000267028809)
Descriptors: MW 705.83, ALogP 4.41, HBA 10, HBD 2, PSA 146.69, QED 0.27
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(NS(C)(=O)=O)c(F)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: QHNXXGZEMHKOBL-GGIHZKEUSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium uptake
Measurement: EC50 = 2.45 nM (pChEMBL 8.609999656677246)
Descriptors: MW 693.79, ALogP 4.54, HBA 9, HBD 2, PSA 137.46, QED 0.29
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(NS(C)(=O)=O)cc1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: GYTMPLYSWIONAO-ARGYEFFCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium uptake
Measurement: EC50 = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 675.8, ALogP 4.4, HBA 9, HBD 2, PSA 137.46, QED 0.29
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccccc1F)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: AMQCVOACWOUYTH-JBZKGXSLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium uptake
Measurement: EC50 = 4.65 nM (pChEMBL 8.329999923706055)
Descriptors: MW 600.68, ALogP 5.17, HBA 7, HBD 1, PSA 91.29, QED 0.35
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1cccc(F)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: GXBPCLXOZHULRX-HYMBROCRSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium uptake
Measurement: EC50 = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 600.68, ALogP 5.17, HBA 7, HBD 1, PSA 91.29, QED 0.35
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(F)cc1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: WPLBEYMYHLOOMA-HYMBROCRSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium uptake
Measurement: EC50 = 3.88 nM (pChEMBL 8.40999984741211)
Descriptors: MW 600.68, ALogP 5.17, HBA 7, HBD 1, PSA 91.29, QED 0.35
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1cccc(F)c1F)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: PKOQUWOJZXCNKH-GCQASBRASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium uptake
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 618.67, ALogP 5.31, HBA 7, HBD 1, PSA 91.29, QED 0.33
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(F)cc1F)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: LXEDLHVJAKWWNJ-WIHRGYKNSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium uptake
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 618.67, ALogP 5.31, HBA 7, HBD 1, PSA 91.29, QED 0.33
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1cc(F)ccc1F)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: RRZYQXZEXZGALN-WIHRGYKNSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium uptake
Measurement: EC50 = 4.21 nM (pChEMBL 8.380000114440918)
Descriptors: MW 618.67, ALogP 5.31, HBA 7, HBD 1, PSA 91.29, QED 0.33
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1c(F)cccc1F)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: ATBNBCPVHJIRHF-CSSMAMHQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium uptake
Measurement: EC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 618.67, ALogP 5.31, HBA 7, HBD 1, PSA 91.29, QED 0.33
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(F)c(F)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: LRDXUMVQEGWNQE-CSSMAMHQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium uptake
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 618.67, ALogP 5.31, HBA 7, HBD 1, PSA 91.29, QED 0.33
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1cc(F)cc(F)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: XLGRFGXYVRLUDQ-LPPQWVTISA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium uptake
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 618.67, ALogP 5.31, HBA 7, HBD 1, PSA 91.29, QED 0.33
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(CNC(=O)Cc1ccc(NS(C)(=O)=O)cc1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: VYADWRNTLWPSQB-ARGYEFFCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium uptake
Measurement: EC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 674.82, ALogP 3.98, HBA 8, HBD 3, PSA 140.26, QED 0.34
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(OCCCCNCCS(C)(=O)=O)cc23)c1
InChIKey: WLLKPDBSPXZCTG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity against ERBB2 receptor kinase
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 438.55, ALogP 3.15, HBA 7, HBD 2, PSA 93.21, QED 0.35
Compound (SMILES): O=P([O-])([O-])C(CCCc1ccc(-c2ccccc2)cc1)P(=O)([O-])[O-].[K+].[K+].[K+].[K+]
InChIKey: BCYAVSRUQADSRS-UHFFFAOYSA-J
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite by liquid scintillation
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 370.28, ALogP 3.36, HBA 2, HBD 4, PSA 115.06, QED 0.56
Compound (SMILES): CP(=O)([O-])C(CCCc1ccc(-c2ccccc2)cc1)P(=O)([O-])[O-].[K+].[K+].[K+]
InChIKey: BTNJSWHNHAIOBB-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite by liquid scintillation
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 368.31, ALogP 4.08, HBA 2, HBD 3, PSA 94.83, QED 0.64
Compound (SMILES): O=P([O-])([O-])C(CCCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)P(=O)([O-])[O-].[K+].[K+].[K+].[K+]
InChIKey: VMSILBALFMKMLR-UHFFFAOYSA-J
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite by liquid scintillation
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 438.27, ALogP 4.38, HBA 2, HBD 4, PSA 115.06, QED 0.48
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2ccc(F)cc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: ZPHMRIWLWFAYMB-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite by liquid scintillation
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 404.35, ALogP 3.33, HBA 4, HBD 3, PSA 121.13, QED 0.46
Compound (SMILES): Nc1c(N2CCc3ccc(CNC(=O)c4nc5sc6c(c5c(=O)[nH]4)CCS(=O)(=O)C6)cc3C2)c(=O)c1=O
InChIKey: QHDIXGPUTSAIJX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 539.6, ALogP 0.13, HBA 10, HBD 3, PSA 172.39, QED 0.3
Compound (SMILES): COc1ccc(C2=NN(c3nc4ccccc4c(=O)n3C)C(c3ccco3)C2)cc1
InChIKey: RDFLQJHKCILDSM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 400.44, ALogP 3.89, HBA 7, HBD 0, PSA 72.86, QED 0.52
Compound (SMILES): Cn1c(N2N=C(c3ccccc3)CC2c2ccccc2)nc2ccccc2c1=O
InChIKey: HXXOPBABZWRPHK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by residual activity plot
Measurement: IC50 = 9460 nM (pChEMBL 5.019999980926514)
Descriptors: MW 380.45, ALogP 4.29, HBA 5, HBD 0, PSA 50.49, QED 0.53
Compound (SMILES): Cn1c(N2N=C(c3ccccc3)CC2c2ccc(Cl)cc2)nc2ccccc2c1=O
InChIKey: NXQSUKTZOSVMPT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by residual activity plot
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 414.9, ALogP 4.94, HBA 5, HBD 0, PSA 50.49, QED 0.48
Compound (SMILES): Cn1c(N2N=C(c3ccccc3)CC2c2cccc(Cl)c2)nc2ccccc2c1=O
InChIKey: KUKFIJAZIBHMHL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by residual activity plot
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 414.9, ALogP 4.94, HBA 5, HBD 0, PSA 50.49, QED 0.48
Compound (SMILES): CC1CCN(N(CCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)N2CCC(C)CC2)CC1
InChIKey: NRHCLLDEPJFJNY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 451.64, ALogP 2.65, HBA 6, HBD 2, PSA 98.98, QED 0.63
Compound (SMILES): CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: SPEQBPSZWOMRLO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity against ERBB2 receptor kinase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 466.97, ALogP 3.96, HBA 7, HBD 2, PSA 93.21, QED 0.41
Compound (SMILES): CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)c2c1
InChIKey: PEBATQNNPRRNAH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity against ERBB2 receptor kinase
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 554.69, ALogP 4, HBA 9, HBD 2, PSA 127.35, QED 0.24
Compound (SMILES): CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIKey: FUAWEXVTNBAJGV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity against ERBB2 receptor kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 573.09, ALogP 5.54, HBA 8, HBD 2, PSA 102.44, QED 0.19
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2ccc(C(F)(F)F)cc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: QFFWIBZOHMJVKM-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite by liquid scintillation
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 454.36, ALogP 4.21, HBA 4, HBD 3, PSA 121.13, QED 0.4
Compound (SMILES): O=P([O-])([O-])C(CCCc1ccc(-c2ccccc2)cc1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: LBNUOQAEVSXSSE-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite by liquid scintillation
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 370.36, ALogP 3.07, HBA 3, HBD 3, PSA 111.9, QED 0.51
Compound (SMILES): NC(=O)CC1CCCc2sc3nc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)[nH]c(=O)c3c21
InChIKey: ITADELAVAWJACR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.51, ALogP 1.54, HBA 7, HBD 4, PSA 156.27, QED 0.45
Compound (SMILES): O[C@@H]1CC[C@H](OCc2ccc(F)cc2)C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: AZVJXFKMLABOQL-RBZQAINGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membrane by liquid scintillation counting
Measurement: Ki = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 383.51, ALogP 4.5, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): O[C@@H]1C[C@H](OCc2ccc(F)cc2)CC[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: WCHFHKCWWZOPBX-WXFUMESZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain membrane by liquid scintillation counting
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 383.51, ALogP 4.5, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3)=NN2c2nc3ccccc3c(=O)n2C)cc1
InChIKey: GJVGEBNKLKJRMG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by residual activity plot
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 394.48, ALogP 4.6, HBA 5, HBD 0, PSA 50.49, QED 0.51
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2c2nc3ccccc3c(=O)n2C)cc1
InChIKey: ZWLSGCSOGXPGCN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by residual activity plot
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 410.48, ALogP 4.3, HBA 6, HBD 0, PSA 59.72, QED 0.5
Compound (SMILES): Cn1c(N2N=C(c3ccccc3)CC2c2ccc(Br)cc2)nc2ccccc2c1=O
InChIKey: BDJWWNSBQCHNKP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by residual activity plot
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 459.35, ALogP 5.05, HBA 5, HBD 0, PSA 50.49, QED 0.43
Compound (SMILES): Cn1c(=S)[nH]c2ccccc2c1=O
InChIKey: NVINMHFLRZHVKS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by residual activity plot
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 192.24, ALogP 1.6, HBA 3, HBD 1, PSA 37.79, QED 0.64
Compound (SMILES): Cn1c(NN)nc2ccccc2c1=O
InChIKey: BQDOAXFBKRUNTF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by residual activity plot
Measurement: IC50 = 37410 nM (pChEMBL 4.429999828338623)
Descriptors: MW 190.21, ALogP 0.22, HBA 5, HBD 2, PSA 72.94, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=S)Nc2ccc(C(=O)O)cc2)cc1
InChIKey: LEVVVKHQSKYBMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 379.46, ALogP 1.56, HBA 4, HBD 4, PSA 121.52, QED 0.56
Compound (SMILES): NS(=O)(=O)Oc1ccc(OS(N)(=O)=O)cc1
InChIKey: BPEJBYDTMVTZIA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 61.6 nM (pChEMBL 7.210000038146973)
Descriptors: MW 268.27, ALogP -1.15, HBA 6, HBD 2, PSA 138.78, QED 0.71
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C[C@@H]2O)[C@H]1O
InChIKey: KXVUZKNOAXDIED-LNAOLWRRSA-N
Target: Non-secretory ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: P10153
Assay: Inhibition of human EDN
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 637.39, ALogP -2.52, HBA 18, HBD 7, PSA 305.92, QED 0.11
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[nH]1
InChIKey: HQIDPEYTETUCNF-XVFCMESISA-N
Target: Seminal ribonuclease (SINGLE PROTEIN), Bos taurus
UniProt: P00669
Assay: Inhibition of bovine seminal ribonuclease assessed as enzyme activity by spectrophotometric method at pH 6
Measurement: Ki = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 324.18, ALogP -2.73, HBA 8, HBD 5, PSA 171.31, QED 0.37
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH]1
InChIKey: FOGRQMPFHUHIGU-XVFCMESISA-N
Target: Seminal ribonuclease (SINGLE PROTEIN), Bos taurus
UniProt: P00669
Assay: Inhibition of bovine seminal ribonuclease assessed as enzyme activity by spectrophotometric method at pH 6
Measurement: Ki = 63200 nM (pChEMBL 4.199999809265137)
Descriptors: MW 324.18, ALogP -2.73, HBA 8, HBD 5, PSA 171.31, QED 0.37
Compound (SMILES): O=P([O-])([O-])C(CCCc1ccc(-c2ccc(F)cc2F)cc1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: WXGMKTAXEBNADL-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite by liquid scintillation
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 406.34, ALogP 3.35, HBA 3, HBD 3, PSA 111.9, QED 0.48
Compound (SMILES): Cl.O=C(c1ccccc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
InChIKey: UVKOBSALRKSTPO-MUCZFFFMSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human vesicular acetylcholine transporter expressed in rat PC12 cells by liquid scintillation spectrometry
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 335.45, ALogP 3.11, HBA 3, HBD 1, PSA 40.54, QED 0.88
Compound (SMILES): Cl.O=C(c1ccc(Br)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
InChIKey: BHRHWWGWCDOAPL-MUCZFFFMSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human vesicular acetylcholine transporter expressed in rat PC12 cells by liquid scintillation spectrometry
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 414.34, ALogP 3.87, HBA 3, HBD 1, PSA 40.54, QED 0.78
Compound (SMILES): O=c1cc2oc3cc(O)c(O)cc3c(-c3cccc(Cl)c3Cl)c-2cc1O
InChIKey: BQORZESIOCMVDH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met in HGF-stimulated human B5/589 cells by electrochemiluminescent two-site immunoassay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 389.19, ALogP 4.99, HBA 5, HBD 3, PSA 90.9, QED 0.32
Compound (SMILES): CC1=C(C#N)C(=O)N(Cc2ccccc2)C(=O)/C1=C\Nc1cc(Cl)ccc1O
InChIKey: PQHTVDQCYGKSDR-BOPFTXTBSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met in HGF-stimulated human B5/589 cells by electrochemiluminescent two-site immunoassay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 393.83, ALogP 3.75, HBA 5, HBD 2, PSA 93.43, QED 0.47
Compound (SMILES): Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O
InChIKey: ANUSOIHIIPAHJV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Inducers of Hypoxia Response. (Class of assay: confirmatory) [Related pubchem assays: 914 (Primary screen.), 915 (Primary screen.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.17, ALogP 4.56, HBA 3, HBD 2, PSA 40.46, QED 0.85
Compound (SMILES): c1ccc(SSc2ccccc2)cc1
InChIKey: GUUVPOWQJOLRAS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 218.35, ALogP 4.49, HBA 2, HBD 0, PSA 0, QED 0.7
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Nc2ccccc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: LMGWFUMOWHIASI-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite by liquid scintillation
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 385.38, ALogP 3.14, HBA 4, HBD 4, PSA 123.93, QED 0.41
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Cc2ccccc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: DHNVODVARSQSFY-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite by liquid scintillation
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 384.39, ALogP 2.99, HBA 3, HBD 3, PSA 111.9, QED 0.48