lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C1C2C3CC4C2C2C1C3[C@H](NCC13C5C6C7C5C1C7C63)C42
InChIKey: CHZUEGVOEFMIJH-ZKRSMWHSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of muscarinic M3 receptor (unknown origin) by PDSP assay
Measurement: Ki = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 277.41, ALogP 2.09, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CN(Cc1ccccc1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21
InChIKey: MPBJQDFYALBXED-CAUKCHDASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of muscarinic M1 receptor (unknown origin) by PDSP assay
Measurement: Ki = 5861 nM (pChEMBL 5.230000019073486)
Descriptors: MW 279.38, ALogP 2.44, HBA 2, HBD 0, PSA 20.31, QED 0.85
Compound (SMILES): CN(Cc1cccc(F)c1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21
InChIKey: MSTPNDDVMWUDFF-CAUKCHDASA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of adrenergic alpha2C receptor (unknown origin) by PDSP assay
Measurement: Ki = 5048 nM (pChEMBL 5.300000190734863)
Descriptors: MW 297.37, ALogP 2.58, HBA 2, HBD 0, PSA 20.31, QED 0.85
Compound (SMILES): CN(CCc1ccccc1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21
InChIKey: IDXFKHDXIHNWAI-RAOGCBAWSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of adrenergic alpha2C receptor (unknown origin) by PDSP assay
Measurement: Ki = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 293.41, ALogP 2.49, HBA 2, HBD 0, PSA 20.31, QED 0.85
Compound (SMILES): c1ccc(CN[C@H]2C3C4CC5C6C4CC3C6C52)cc1
InChIKey: ZWCQZHOWEDKJBN-CAUKCHDASA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of adrenergic alpha1B receptor (unknown origin) by PDSP assay
Measurement: Ki = 6196 nM (pChEMBL 5.210000038146973)
Descriptors: MW 251.37, ALogP 2.92, HBA 1, HBD 1, PSA 12.03, QED 0.87
Compound (SMILES): COc1ccc(CN[C@H]2C3C4CC5C6C4CC3C6C52)cc1OC
InChIKey: KNBHNNRMMAKKFI-SEDVZXITSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenates
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 311.43, ALogP 2.94, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): c1ccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)cc1
InChIKey: KBAKPEFQDPCCTP-RAOGCBAWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of muscarinic M2 receptor (unknown origin) by PDSP assay
Measurement: Ki = 1028 nM (pChEMBL 5.989999771118164)
Descriptors: MW 265.4, ALogP 2.97, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): c1ccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)nc1
InChIKey: DUZKXKAAUHDBQA-CAUKCHDASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of muscarinic M2 receptor (unknown origin) by PDSP assay
Measurement: Ki = 2788 nM (pChEMBL 5.550000190734863)
Descriptors: MW 266.39, ALogP 2.36, HBA 2, HBD 1, PSA 24.92, QED 0.9
Compound (SMILES): COc1cc(CN[C@H]2C3C4CC5C6C4CC3C6C52)cc(OC)c1OC
InChIKey: CPLYGLAQLNAQOI-SEDVZXITSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition of histamine H1 receptor (unknown origin) by PDSP assay
Measurement: Ki = 5569 nM (pChEMBL 5.25)
Descriptors: MW 341.45, ALogP 2.95, HBA 4, HBD 1, PSA 39.72, QED 0.86
Compound (SMILES): CN(CCc1cccc(F)c1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21
InChIKey: SGFPDDMJMPKKTB-RAOGCBAWSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of adrenergic alpha2C receptor (unknown origin) by PDSP assay
Measurement: Ki = 4738 nM (pChEMBL 5.320000171661377)
Descriptors: MW 311.4, ALogP 2.63, HBA 2, HBD 0, PSA 20.31, QED 0.85
Compound (SMILES): CN(CCCc1cccc(F)c1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21
InChIKey: QQUOSDRKLSIRED-DKSPCFMDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of muscarinic M1 receptor (unknown origin) by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.43, ALogP 3.02, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): COc1ccc(CN(C)[C@H]2C3C4CC5C6C4CC3C6C52)cc1OC
InChIKey: JHFKLSFCMAHSDK-LLOIJXFCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenates
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 325.45, ALogP 3.28, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): CN(CCc1ccccc1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: MJOVYQVAQIHDSE-DKSPCFMDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of dopamine D3 receptor (unknown origin) by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 279.43, ALogP 3.31, HBA 1, HBD 0, PSA 3.24, QED 0.82
Compound (SMILES): CN(CCc1ccccn1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: YLVXPEMITKSDOS-RAOGCBAWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of muscarinic M2 receptor (unknown origin) by PDSP assay
Measurement: Ki = 3553 nM (pChEMBL 5.449999809265137)
Descriptors: MW 280.42, ALogP 2.7, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): CN(CCCc1cccc(F)c1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: CKFQOWSPJPMWEK-IINHSQADSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenates
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 311.44, ALogP 3.84, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): COc1cc(CN(C)[C@H]2C3C4CC5C6C4CC3C6C52)cc(OC)c1OC
InChIKey: ZFZXJOHWFSRUAO-LLOIJXFCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenates
Measurement: Ki = 1217 nM (pChEMBL 5.920000076293945)
Descriptors: MW 355.48, ALogP 3.29, HBA 4, HBD 0, PSA 30.93, QED 0.78
Compound (SMILES): O=C(NCc1ccc(-c2ccccc2)cc1)c1cccc(=O)n1O
InChIKey: DDIJQZRWMIFTHG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP-13
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 320.35, ALogP 2.68, HBA 4, HBD 2, PSA 71.33, QED 0.73
Compound (SMILES): COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1
InChIKey: PCMHOSYCWRRHTG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: PDSP Secondary Binding target: CHRM5 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.5, ALogP 3.38, HBA 5, HBD 1, PSA 74.35, QED 0.72
Compound (SMILES): O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: VPARAVFFNOQZEG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 425.54, ALogP 4.52, HBA 4, HBD 1, PSA 65.12, QED 0.52
Compound (SMILES): O=C1N(Cc2cccc3[nH]ccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: DCKAOKXRHCMSPN-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 425.54, ALogP 4.52, HBA 4, HBD 1, PSA 65.12, QED 0.52
Compound (SMILES): O=C1CCCC2(CCN(c3nc4ccccc4o3)CC2)N1Cc1cccc2[nH]ccc12
InChIKey: UXTQDECOFADUAA-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 414.51, ALogP 4.86, HBA 4, HBD 1, PSA 65.37, QED 0.52
Compound (SMILES): O=C1CCCC2(CCN(c3cnc4ccccc4n3)CC2)N1Cc1cccc2[nH]ccc12
InChIKey: MPJDJGUFVOTTDY-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 425.54, ALogP 4.66, HBA 4, HBD 1, PSA 65.12, QED 0.52
Compound (SMILES): O=C1CCCC2(CCN(c3cnc4ccccc4n3)CC2)N1Cc1c[nH]c2ccccc12
InChIKey: OBJJCTFQGWCXGH-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 425.54, ALogP 4.66, HBA 4, HBD 1, PSA 65.12, QED 0.52
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)CCCC23CCN(c2cnc4ccccc4n2)CC3)c1
InChIKey: XOEYXHCZYQOOHV-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 414.55, ALogP 4.8, HBA 4, HBD 0, PSA 49.33, QED 0.62
Compound (SMILES): O=C1N(Cc2ccccc2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: GFXQGGGPTWXAKG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 386.5, ALogP 4.04, HBA 4, HBD 0, PSA 49.33, QED 0.68
Compound (SMILES): O=C1CCCC2(CCN(c3cnc4ccccc4n3)CC2)N1Cc1ccccc1
InChIKey: OYVQUEIDYQCADD-UHFFFAOYSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of LTC4S in human PBMC cells assessed as inhibition of calcium ionophore A23187 stimulated LTC4 release preincubated for 15 mins followed by calcium ionophore stimulation and measured after 2 hrs by FRET analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 386.5, ALogP 4.18, HBA 4, HBD 0, PSA 49.33, QED 0.68
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c3nc4ccccc4s3)cc12
InChIKey: JBLLRCOZJMVOAE-HSQYWUDLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 MPro assessed as inhibition constant
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 575.69, ALogP 3.82, HBA 7, HBD 4, PSA 142.28, QED 0.2
Compound (SMILES): Cc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIKey: NAYZSSQGIKJDGG-PMERELPUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 570.69, ALogP 5.5, HBA 6, HBD 1, PSA 95.44, QED 0.38
Compound (SMILES): Cc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2cccc(Cl)c2)CC1
InChIKey: UFZMURFKAOEOKB-PMERELPUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 605.14, ALogP 6.16, HBA 6, HBD 1, PSA 95.44, QED 0.33
Compound (SMILES): CCc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIKey: FJAGYOZYOQUDEQ-HKBQPEDESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 73000 nM (pChEMBL 4.13700008392334)
Descriptors: MW 584.72, ALogP 5.76, HBA 6, HBD 1, PSA 95.44, QED 0.34
Compound (SMILES): O=C(O)c1ccc(Sc2ccc(CN3CCC(N4C(=O)N(C5CCOCC5)C[C@H]4c4ccccc4)CC3)cn2)cc1
InChIKey: BZKHTWAGPLWPPO-LJAQVGFWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 572.73, ALogP 5.55, HBA 6, HBD 1, PSA 86.21, QED 0.38
Compound (SMILES): Cc1nc(Oc2ccc(C(N)=O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIKey: OKRZBWWJVVVKHT-PMERELPUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 569.71, ALogP 4.9, HBA 6, HBD 1, PSA 101.23, QED 0.41
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(C)cc5)ccn4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: YEGSATWQBXVWBX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using poly (Glu, Tyr) (4:1) as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 635.74, ALogP 6.81, HBA 8, HBD 1, PSA 89.05, QED 0.16
Compound (SMILES): CCOC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCCCC2)n1
InChIKey: VQFDMIMZQWVEGS-DTALUSPLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using 3-O-Methylfluorescein phosphate as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 572.77, ALogP 7.62, HBA 6, HBD 1, PSA 77.52, QED 0.14
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2nc([C@H](Cc3ccc(OCc4ccccc4)cc3)NC(=O)C3CCCCC3)sc2-c2ccccc2)c1
InChIKey: RXDVRRLCEKEDMY-XIFFEERXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 659.81, ALogP 8.32, HBA 6, HBD 3, PSA 117.62, QED 0.12
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(-c2ccccc2)s1
InChIKey: LLWBBMHHXGZFEC-QNGWXLTQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 720.85, ALogP 8.85, HBA 6, HBD 4, PSA 133.41, QED 0.09
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)Nc2cc(F)ccc2C(=O)O)c(-c2ccccc2)s1
InChIKey: LVAQFNXQCURCMB-QNGWXLTQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 738.84, ALogP 8.99, HBA 6, HBD 4, PSA 133.41, QED 0.09
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)Nc2ccc(Cl)c(C(=O)O)c2)c(-c2ccccc2)s1
InChIKey: FBNXJOLCDQNHSC-QNGWXLTQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 755.3, ALogP 9.51, HBA 6, HBD 4, PSA 133.41, QED 0.09
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)Nc2cc(C(=O)O)ccc2F)c(-c2ccccc2)s1
InChIKey: QBAYPOMGILPZDT-QNGWXLTQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 738.84, ALogP 8.99, HBA 6, HBD 4, PSA 133.41, QED 0.09
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3ccccc23)c2ccc(C#N)cc2N(C(C)=O)[C@H]1C.Cl
InChIKey: JHUGQHSVPSEAPO-FXXKCHFVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 513.6, ALogP 3.1, HBA 6, HBD 2, PSA 114.77, QED 0.52
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccc(C#N)cc2N(C(C)=O)[C@H]1C.Cl
InChIKey: BIAWVZMEBADAPM-MJFWUJRASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by TR-FRET Assay
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 497.6, ALogP 3.4, HBA 5, HBD 2, PSA 105.54, QED 0.56
Compound (SMILES): CCOC(=O)c1sc(N/N=C/c2ccccc2)nc1C
InChIKey: QBCSKDDXCWSUIG-OQLLNIDSSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 289.36, ALogP 3.07, HBA 6, HBD 1, PSA 63.58, QED 0.52
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in HEK cells after 90 mins by scintillation counting analysis
Measurement: Ki = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2coc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: IPARVOCXYHGAKB-BNVDZZMOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using MAZ1600 and MAZ1675 as substrate assessed as fluorogenic release of 7-amino-4-methylcoumarin from substrate by optimized homogenous assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 480.61, ALogP 1.88, HBA 9, HBD 3, PSA 122.89, QED 0.34
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5Cc5ccccc54)CC3)CC2)ccn1
InChIKey: AUKNZSATOILHNI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 513.66, ALogP 4.57, HBA 5, HBD 1, PSA 65.7, QED 0.55
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4c5ccccc5Sc5ccccc54)CC3)CC2)ccn1
InChIKey: CSHNEQFLMBVIPC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 517.67, ALogP 5.26, HBA 6, HBD 1, PSA 65.7, QED 0.51
Compound (SMILES): Cc1nnc2n1-c1sccc1CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)C2
InChIKey: UADYGGCZODNWRD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 524.67, ALogP 2.93, HBA 9, HBD 1, PSA 96.41, QED 0.56
Compound (SMILES): Cc1nnc2n1-c1sccc1C(=O)N(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)C2
InChIKey: CTGSDVZVJSPCBE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 538.65, ALogP 2.57, HBA 9, HBD 1, PSA 113.48, QED 0.54
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCc5ccccc5CC4)CC3)CC2)ccn1
InChIKey: ROIWDPBJIDVJNS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 465.62, ALogP 3.06, HBA 5, HBD 1, PSA 65.7, QED 0.75
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCCc5ccccc5C4)CC3)CC2)ccn1
InChIKey: WXNHTAGZWUGZCQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting analysis
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 465.62, ALogP 3.41, HBA 5, HBD 1, PSA 65.7, QED 0.75
Compound (SMILES): COc1ccc2c(c1)CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)CCC2
InChIKey: PTPOPPWALKSUMU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 495.64, ALogP 3.42, HBA 6, HBD 1, PSA 74.93, QED 0.69
Compound (SMILES): COc1ccc2c(c1)CCCN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)C2
InChIKey: BMWUIIPULBWCPO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 495.64, ALogP 3.42, HBA 6, HBD 1, PSA 74.93, QED 0.69
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCNc5ccccc5C4)CC3)CC2)ccn1
InChIKey: NVORSIAIADQRIC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 466.61, ALogP 2.89, HBA 6, HBD 2, PSA 77.73, QED 0.72
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCc5ccccc5C4)CC3)CC2)ccn1
InChIKey: STNAHDQLZLCSLS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 451.59, ALogP 3.02, HBA 5, HBD 1, PSA 65.7, QED 0.77
Compound (SMILES): N#Cc1ccc2c(c1)CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)CC2
InChIKey: WAEWFNQGFKVNEU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 476.6, ALogP 2.89, HBA 6, HBD 1, PSA 89.49, QED 0.73
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5C4)CC3)CC2)ccn1
InChIKey: BYPZYWWDUSSBJF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 437.56, ALogP 2.97, HBA 5, HBD 1, PSA 65.7, QED 0.8
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccc(F)cc5C4)CC3)CC2)ccn1
InChIKey: MLBBOYBRPZGZGW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 455.55, ALogP 3.11, HBA 5, HBD 1, PSA 65.7, QED 0.77
Compound (SMILES): Cn1c2c(c3ccccc31)CCN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)CC2
InChIKey: VBAGFAWQNDYXGA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 518.68, ALogP 3.55, HBA 6, HBD 1, PSA 70.63, QED 0.57
Compound (SMILES): Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5-c5ccccc5C4)CC3)CC2)ccn1
InChIKey: NEPGOHXZJPYLLQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 513.66, ALogP 4.64, HBA 5, HBD 1, PSA 65.7, QED 0.55
Compound (SMILES): Cn1cccc1C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: FOBBYTXDJVRRLB-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of N-terminal GST-tagged recombinant human HDAC7 (518) expressed in baculovirus using acetyl-Lys(trifluoroacetyl)-AMC as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 273.29, ALogP 1.07, HBA 4, HBD 3, PSA 83.36, QED 0.58
Compound (SMILES): CC(C)c1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: PYTOHIUBXSJKQH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full length ARTD1 using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 264.32, ALogP 4.58, HBA 2, HBD 0, PSA 30.21, QED 0.68
Compound (SMILES): Cn1cccc1C(=O)N1CCc2cc(C(=O)NO)ccc2C1
InChIKey: NNQAQGDSGCGFER-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length N-terminal GST-tagged recombinant human HDAC11 expressed in baculovirus using Arg-His-Lys-Lys (Ac) as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.33, ALogP 1.34, HBA 4, HBD 2, PSA 74.57, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)N1CCc2cc(C(=O)NO)ccc2C1
InChIKey: MDVLHAUUYXEDGR-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of N-terminal GST-tagged recombinant human HDAC7 (518) expressed in baculovirus using acetyl-Lys(trifluoroacetyl)-AMC as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 276.34, ALogP 1.74, HBA 3, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): Cn1cccc1C(=O)N1Cc2ccc(C(=O)NO)cc2C1
InChIKey: IHONXOHKSLIKOD-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of N-terminal GST-tagged recombinant human HDAC7 (518) expressed in baculovirus using acetyl-Lys(trifluoroacetyl)-AMC as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 285.3, ALogP 1.3, HBA 4, HBD 2, PSA 74.57, QED 0.64
Compound (SMILES): CC(C)(C)C(=O)N1Cc2ccc(C(=O)NO)cc2C1
InChIKey: HMJYQUAVTIECII-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of N-terminal GST-tagged recombinant human HDAC7 (518) expressed in baculovirus using acetyl-Lys(trifluoroacetyl)-AMC as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 262.31, ALogP 1.69, HBA 3, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): Cn1cccc1C(=O)N1CCCc2cc(C(=O)NO)ccc2C1
InChIKey: LJJCJABXEFNCNY-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of N-terminal GST-tagged recombinant human HDAC7 (518) expressed in baculovirus using acetyl-Lys(trifluoroacetyl)-AMC as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.36, ALogP 1.73, HBA 4, HBD 2, PSA 74.57, QED 0.65
Compound (SMILES): NC1CCN(Cc2ccc(CNC(=O)c3csc4nc[nH]c(=O)c34)cc2)CC1
InChIKey: ONQHIHGODGGUGU-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325 / PS 47)
UniProt: Q2FZ43
Assay: Binding affinity to full length Staphylococcus aureus tRNA (guanine(37)-N1)-methyltransferase expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance assay
Measurement: Kd = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 397.5, ALogP 1.84, HBA 6, HBD 3, PSA 104.11, QED 0.61
Compound (SMILES): c1cc2c(cc1CN[C@H]1C3C4CC5C6C4CC3C6C51)OCO2
InChIKey: VGYQUDBPYFLBLJ-PTCVETCVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition of histamine H1 receptor (unknown origin) by PDSP assay
Measurement: Ki = 4178 nM (pChEMBL 5.380000114440918)
Descriptors: MW 295.38, ALogP 2.65, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): C1CCC(CN[C@H]2C3C4CC5C6C4CC3C6C52)CC1
InChIKey: OKCSFONJDXUZOU-CAUKCHDASA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of adrenergic alpha2C receptor (unknown origin) by PDSP assay
Measurement: Ki = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 257.42, ALogP 3.3, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): C1C2C3CC4C2C2C1C3[C@H](NCC13C5C6C7C5C1C7C63)C42
InChIKey: CHZUEGVOEFMIJH-ZKRSMWHSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of muscarinic M2 receptor (unknown origin) by PDSP assay
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 277.41, ALogP 2.09, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CN(Cc1ccccc1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21
InChIKey: MPBJQDFYALBXED-CAUKCHDASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenates
Measurement: Ki = 568 nM (pChEMBL 6.25)
Descriptors: MW 279.38, ALogP 2.44, HBA 2, HBD 0, PSA 20.31, QED 0.85
Compound (SMILES): CN(Cc1cccc(F)c1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21
InChIKey: MSTPNDDVMWUDFF-CAUKCHDASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-WIN-35,428 from human DAT expressed in HEK cell membranes
Measurement: Ki = 4523 nM (pChEMBL 5.340000152587891)
Descriptors: MW 297.37, ALogP 2.58, HBA 2, HBD 0, PSA 20.31, QED 0.85
Compound (SMILES): CN(CCc1ccccc1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21
InChIKey: IDXFKHDXIHNWAI-RAOGCBAWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-WIN-35,428 from human DAT expressed in HEK cell membranes
Measurement: Ki = 1293 nM (pChEMBL 5.889999866485596)
Descriptors: MW 293.41, ALogP 2.49, HBA 2, HBD 0, PSA 20.31, QED 0.85
Compound (SMILES): c1ccc(CN[C@H]2C3C4CC5C6C4CC3C6C52)cc1
InChIKey: ZWCQZHOWEDKJBN-CAUKCHDASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-WIN-35,428 from human DAT expressed in HEK cell membranes
Measurement: Ki = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 251.37, ALogP 2.92, HBA 1, HBD 1, PSA 12.03, QED 0.87
Compound (SMILES): COc1ccc(CN[C@H]2C3C4CC5C6C4CC3C6C52)cc1OC
InChIKey: KNBHNNRMMAKKFI-SEDVZXITSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT expressed in HEK cell membranes
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 311.43, ALogP 2.94, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): c1ccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)cc1
InChIKey: KBAKPEFQDPCCTP-RAOGCBAWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5-HT2A receptor (unknown origin) by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 265.4, ALogP 2.97, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): c1ccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)nc1
InChIKey: DUZKXKAAUHDBQA-CAUKCHDASA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of 5-HT6 receptor (unknown origin) by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.39, ALogP 2.36, HBA 2, HBD 1, PSA 24.92, QED 0.9
Compound (SMILES): COc1cc(CN[C@H]2C3C4CC5C6C4CC3C6C52)cc(OC)c1OC
InChIKey: CPLYGLAQLNAQOI-SEDVZXITSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of dopamine D5 receptor (unknown origin) by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.45, ALogP 2.95, HBA 4, HBD 1, PSA 39.72, QED 0.86
Compound (SMILES): CN(CCc1cccc(F)c1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21
InChIKey: SGFPDDMJMPKKTB-RAOGCBAWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenates
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 311.4, ALogP 2.63, HBA 2, HBD 0, PSA 20.31, QED 0.85
Compound (SMILES): CN(CCCc1cccc(F)c1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21
InChIKey: QQUOSDRKLSIRED-DKSPCFMDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of histamine H3 receptor (unknown origin) by PDSP assay
Measurement: Ki = 2047 nM (pChEMBL 5.690000057220459)
Descriptors: MW 325.43, ALogP 3.02, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): CN(CCc1ccccc1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: MJOVYQVAQIHDSE-DKSPCFMDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of dopamine D2 receptor (unknown origin) by PDSP assay
Measurement: Ki = 5096 nM (pChEMBL 5.289999961853027)
Descriptors: MW 279.43, ALogP 3.31, HBA 1, HBD 0, PSA 3.24, QED 0.82
Compound (SMILES): CN(CCc1ccccn1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: YLVXPEMITKSDOS-RAOGCBAWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenates
Measurement: Ki = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 280.42, ALogP 2.7, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): O=C(NCc1ccc(-c2ccccc2)cc1)c1cccc(=O)n1O
InChIKey: DDIJQZRWMIFTHG-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP-8
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 320.35, ALogP 2.68, HBA 4, HBD 2, PSA 71.33, QED 0.73
Compound (SMILES): COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1
InChIKey: PCMHOSYCWRRHTG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: PDSP Secondary Binding target: HTR1A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 3259.49 nM (pChEMBL 5.489999771118164)
Descriptors: MW 405.5, ALogP 3.38, HBA 5, HBD 1, PSA 74.35, QED 0.72
Compound (SMILES): O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: VPARAVFFNOQZEG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 425.54, ALogP 4.52, HBA 4, HBD 1, PSA 65.12, QED 0.52
Compound (SMILES): O=C1N(Cc2cccc3[nH]ccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: DCKAOKXRHCMSPN-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 425.54, ALogP 4.52, HBA 4, HBD 1, PSA 65.12, QED 0.52
Compound (SMILES): O=C1CCCC2(CCN(c3nc4ccccc4o3)CC2)N1Cc1cccc2[nH]ccc12
InChIKey: UXTQDECOFADUAA-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 414.51, ALogP 4.86, HBA 4, HBD 1, PSA 65.37, QED 0.52
Compound (SMILES): O=C1CCCC2(CCN(c3cnc4ccccc4n3)CC2)N1Cc1cccc2[nH]ccc12
InChIKey: MPJDJGUFVOTTDY-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 425.54, ALogP 4.66, HBA 4, HBD 1, PSA 65.12, QED 0.52
Compound (SMILES): O=C1CCCC2(CCN(c3cnc4ccccc4n3)CC2)N1Cc1c[nH]c2ccccc12
InChIKey: OBJJCTFQGWCXGH-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 425.54, ALogP 4.66, HBA 4, HBD 1, PSA 65.12, QED 0.52
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)CCCC23CCN(c2cnc4ccccc4n2)CC3)c1
InChIKey: XOEYXHCZYQOOHV-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 414.55, ALogP 4.8, HBA 4, HBD 0, PSA 49.33, QED 0.62
Compound (SMILES): O=C1N(Cc2ccccc2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: GFXQGGGPTWXAKG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 1481 nM (pChEMBL 5.829999923706055)
Descriptors: MW 386.5, ALogP 4.04, HBA 4, HBD 0, PSA 49.33, QED 0.68
Compound (SMILES): O=C1CCCC2(CCN(c3cnc4ccccc4n3)CC2)N1Cc1ccccc1
InChIKey: OYVQUEIDYQCADD-UHFFFAOYSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of LTC4S in human whole blood assessed as inhibition of calcium ionophore A23187 stimulated LTC4 release preincubated with compound for 4 hrs followed by calcium ionophore stimulation and measured after 15 mins by competitive immunoassays EIA analysis
Measurement: IC50 = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 386.5, ALogP 4.18, HBA 4, HBD 0, PSA 49.33, QED 0.68
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c3nc4ccccc4s3)cc12
InChIKey: JBLLRCOZJMVOAE-HSQYWUDLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease assessed as inhibition constant
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 575.69, ALogP 3.82, HBA 7, HBD 4, PSA 142.28, QED 0.2
Compound (SMILES): Cc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIKey: NAYZSSQGIKJDGG-PMERELPUSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 570.69, ALogP 5.5, HBA 6, HBD 1, PSA 95.44, QED 0.38
Compound (SMILES): Cc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2cccc(Cl)c2)CC1
InChIKey: UFZMURFKAOEOKB-PMERELPUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 605.14, ALogP 6.16, HBA 6, HBD 1, PSA 95.44, QED 0.33
Compound (SMILES): CCc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIKey: FJAGYOZYOQUDEQ-HKBQPEDESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 73000 nM (pChEMBL 4.13700008392334)
Descriptors: MW 584.72, ALogP 5.76, HBA 6, HBD 1, PSA 95.44, QED 0.34
Compound (SMILES): O=C(O)c1ccc(Sc2ccc(CN3CCC(N4C(=O)N(C5CCOCC5)C[C@H]4c4ccccc4)CC3)cn2)cc1
InChIKey: BZKHTWAGPLWPPO-LJAQVGFWSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 572.73, ALogP 5.55, HBA 6, HBD 1, PSA 86.21, QED 0.38
Compound (SMILES): Cc1nc(Oc2ccc(C(N)=O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIKey: OKRZBWWJVVVKHT-PMERELPUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 569.71, ALogP 4.9, HBA 6, HBD 1, PSA 101.23, QED 0.41
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(C)cc5)ccn4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: YEGSATWQBXVWBX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) (4:1) as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 635.74, ALogP 6.81, HBA 8, HBD 1, PSA 89.05, QED 0.16
Compound (SMILES): CCOC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCCCC2)n1
InChIKey: VQFDMIMZQWVEGS-DTALUSPLSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR (unknown origin) using 3-O-Methylfluorescein phosphate as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 572.77, ALogP 7.62, HBA 6, HBD 1, PSA 77.52, QED 0.14
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2nc([C@H](Cc3ccc(OCc4ccccc4)cc3)NC(=O)C3CCCCC3)sc2-c2ccccc2)c1
InChIKey: RXDVRRLCEKEDMY-XIFFEERXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 659.81, ALogP 8.32, HBA 6, HBD 3, PSA 117.62, QED 0.12
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(-c2ccccc2)s1
InChIKey: LLWBBMHHXGZFEC-QNGWXLTQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 720.85, ALogP 8.85, HBA 6, HBD 4, PSA 133.41, QED 0.09
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)Nc2cc(F)ccc2C(=O)O)c(-c2ccccc2)s1
InChIKey: LVAQFNXQCURCMB-QNGWXLTQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 738.84, ALogP 8.99, HBA 6, HBD 4, PSA 133.41, QED 0.09
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)Nc2ccc(Cl)c(C(=O)O)c2)c(-c2ccccc2)s1
InChIKey: FBNXJOLCDQNHSC-QNGWXLTQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 755.3, ALogP 9.51, HBA 6, HBD 4, PSA 133.41, QED 0.09
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)Nc2cc(C(=O)O)ccc2F)c(-c2ccccc2)s1
InChIKey: QBAYPOMGILPZDT-QNGWXLTQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 738.84, ALogP 8.99, HBA 6, HBD 4, PSA 133.41, QED 0.09
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3ccccc23)c2ccc(C#N)cc2N(C(C)=O)[C@H]1C.Cl
InChIKey: JHUGQHSVPSEAPO-FXXKCHFVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 513.6, ALogP 3.1, HBA 6, HBD 2, PSA 114.77, QED 0.52
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccc(C#N)cc2N(C(C)=O)[C@H]1C.Cl
InChIKey: BIAWVZMEBADAPM-MJFWUJRASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time-dependent inhibition of CYP3A4 in human liver microsomes assessed as midazolam hydroxylation by LC-MS/MS analysis
Measurement: Ki = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 497.6, ALogP 3.4, HBA 5, HBD 2, PSA 105.54, QED 0.56
Compound (SMILES): CCOC(=O)c1sc(N/N=C/c2ccccc2)nc1C
InChIKey: QBCSKDDXCWSUIG-OQLLNIDSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 289.36, ALogP 3.07, HBA 6, HBD 1, PSA 63.58, QED 0.52
Compound (SMILES): Cl.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: QFNMPNWOYBWECY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5-HT5A receptor expressed in CHO cells after 90 mins by scintillation counting analysis
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2coc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: IPARVOCXYHGAKB-BNVDZZMOSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin) using MAZ1600 and MAZ1675 as substrate assessed as fluorogenic release of 7-amino-4-methylcoumarin from substrate by optimized homogenous assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 480.61, ALogP 1.88, HBA 9, HBD 3, PSA 122.89, QED 0.34
Compound (SMILES): Cn1cccc1C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: FOBBYTXDJVRRLB-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length C-terminal His6x-tagged recombinant human HDAC3 expressed in baculovirus using Arg-His-Lys-Lys (Ac) as substrate after 1 hr by fluorescence plate reader analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 273.29, ALogP 1.07, HBA 4, HBD 3, PSA 83.36, QED 0.58