lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc(-c2cn3cc(I)ccc3n2)cc1
InChIKey: GUJHUHNUHJMRII-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human beta amyloid plaque in alzheimer's disease patient brain
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 363.2, ALogP 3.67, HBA 3, HBD 0, PSA 20.54, QED 0.65
Compound (SMILES): Nc1nc2c(Cc3ccccc3)c[nH]c2c(=O)[nH]1
InChIKey: ZBEJFMQAPZKPCM-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P85973
Assay: Tested for its ability to inhibit calf spleen purine nucleoside phosphorylase (PNP)
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 240.27, ALogP 1.42, HBA 3, HBD 3, PSA 87.56, QED 0.63
Compound (SMILES): O=C(Nc1cc(Cl)cc2c1[nH]c1cnccc12)c1cccnc1
InChIKey: JZRMBDHPALEPDM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using ERLLDDRHDSGLDSMKDEE as substrate after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 322.75, ALogP 4.02, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): Cc1ccc(NC(=N)Nc2ccc(C)cc2)cc1
InChIKey: FXQVBOJLSKRNLL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was evaluated against sigma-1 binding site in guinea pig, using [3H]- -(+)- Pentazocine
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 239.32, ALogP 3.76, HBA 1, HBD 3, PSA 47.91, QED 0.55
Compound (SMILES): N=C(Nc1ccccc1)Nc1ccccc1
InChIKey: OWRCNXZUPFZXOS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: DRUGMATRIX: Sigma1 radioligand binding (ligand: [3H] Haloperidol)
Measurement: Ki = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 211.27, ALogP 3.15, HBA 1, HBD 3, PSA 47.91, QED 0.53
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCN(Cc2ccccc2)CC1
InChIKey: IMKDKHQDFFLOKK-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of Matrix metalloprotease-7
Measurement: IC50 = 925 nM (pChEMBL 6.03000020980835)
Descriptors: MW 501, ALogP 4.45, HBA 6, HBD 2, PSA 95.94, QED 0.37
Compound (SMILES): O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: ROSNVSQTEGHUKU-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3).
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 425.89, ALogP 3.21, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HDCXQTPVTAIPNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 369.42, ALogP 1.15, HBA 5, HBD 3, PSA 135.43, QED 0.74
Compound (SMILES): O=C(O)CCC(=O)N1CCC[C@H]1C(=O)O
InChIKey: NEBOPDYAXPDYHQ-LURJTMIESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 215.21, ALogP -0.07, HBA 3, HBD 2, PSA 94.91, QED 0.68
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)CCN(Cc2ccccc2)CC1
InChIKey: ATFPFLNWBZIBTJ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE).
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 480.59, ALogP 3.58, HBA 6, HBD 2, PSA 95.94, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(N(C)C)cc2)cc1
InChIKey: GRIAZRCYPXFJJF-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay to identify NR2E3 inverse agonists. (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))]
Measurement: IC50 = 748.25 nM (pChEMBL 6.130000114440918)
Descriptors: MW 333.41, ALogP 2.57, HBA 4, HBD 2, PSA 78.51, QED 0.9
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CCC(NCCc3cncn3C2)C1=O
InChIKey: OBXLXUGOZZWQOW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of dog Cytochrome P450 3A by macrocycles
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 449.51, ALogP 4, HBA 6, HBD 1, PSA 83.18, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: RIGBPMDIGYBTBJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.39, ALogP 2.32, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O
InChIKey: BYOBCYXURWDEDS-IUCAKERBSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 239.23, ALogP 0.07, HBA 4, HBD 3, PSA 109.85, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: XIEWFECSPPTVQN-YXRHCLBHSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity to human AT2R extracted from HEK293T cell membrane assessed as inhibition constant in presence of [125I][Sar1 Ile8]-angiotensin II by competitive radioligand binding assay
Measurement: Ki = 6.33 nM (pChEMBL 8.199999809265137)
Descriptors: MW 926.09, ALogP -2.12, HBA 12, HBD 12, PSA 357.55, QED 0.03
Compound (SMILES): CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1
InChIKey: AJPKIPJBVMYDNN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease.
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 533.65, ALogP 5.16, HBA 7, HBD 2, PSA 114.43, QED 0.29
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
InChIKey: HMBFXHIQISYDKM-RXVVDRJESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 503.61, ALogP 4.87, HBA 5, HBD 0, PSA 52.57, QED 0.6
Compound (SMILES): COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C
InChIKey: CNPVJJQCETWNEU-CYFREDJKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Displacement of [125I]-RANTES from CCR5 in mouse NIH/3T3 cells after 1 hr
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 533.64, ALogP 4.5, HBA 6, HBD 0, PSA 61.8, QED 0.55
Compound (SMILES): Cn1cnc(S(=O)(=O)Nc2cccc(C(c3c(O)cc(C(CC4CC4)CC4CC4)oc3=O)C3CC3)c2)c1
InChIKey: IMXXWUHDQINZEB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease.
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 523.66, ALogP 5.11, HBA 7, HBD 2, PSA 114.43, QED 0.36
Compound (SMILES): c1cc(Cc2cnc[nH]2)ccn1
InChIKey: DFVSGZHJSIEEQQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of the cAMP-stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: EC50 = 0.182 nM (pChEMBL 9.739999771118164)
Descriptors: MW 159.19, ALogP 1.4, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): c1cncc(Cc2c[nH]cn2)c1
InChIKey: IQMRECYOUIKYGG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibition of the cAMP-stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H4 receptor
Measurement: EC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 159.19, ALogP 1.4, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: GYFYCGMUNLSJCM-XPKRSZDKSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of recombinant tPA
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 702.71, ALogP 4.12, HBA 9, HBD 7, PSA 214.19, QED 0.05
Compound (SMILES): CCCCOc1c(C(=O)c2c(F)cc(C)cc2F)c[nH]c2nncc1-2
InChIKey: SCFMWQIQBVZOQR-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of GST-tagged CDK9/CyclinT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 345.35, ALogP 3.91, HBA 4, HBD 1, PSA 67.87, QED 0.54
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: JSTSZHVRXHMZQK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Transactivation activity for mouse Peroxisome proliferator activated receptor alpha
Measurement: EC50 = 1625 nM (pChEMBL 5.789999961853027)
Descriptors: MW 457.53, ALogP 5.74, HBA 5, HBD 1, PSA 81.79, QED 0.33
Compound (SMILES): Fc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1
InChIKey: UKOCGOXTVCIACM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2 receptor
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 340.44, ALogP 3.65, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey: ZAKOWWREFLAJOT-CEFNRUSXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.75, ALogP 9.06, HBA 3, HBD 0, PSA 35.53, QED 0.21
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1
InChIKey: NCYCYZXNIZJOKI-OVSJKPMPSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 284.44, ALogP 5.72, HBA 1, HBD 0, PSA 17.07, QED 0.36
Compound (SMILES): CN(C)c1ccc(-c2cn3cc(I)ccc3n2)cc1
InChIKey: GUJHUHNUHJMRII-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I-N-Methyl-4-(4-bromoanilino)phthalimide from beta-amyloid plaques isolated from Alzheimer's disease patient brain
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 363.2, ALogP 3.67, HBA 3, HBD 0, PSA 20.54, QED 0.65
Compound (SMILES): Nc1nc2c(Cc3ccccc3)c[nH]c2c(=O)[nH]1
InChIKey: ZBEJFMQAPZKPCM-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of purine nucleoside phosphorylase against the enzyme from calf spleen in 1 mM phosphate
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 240.27, ALogP 1.42, HBA 3, HBD 3, PSA 87.56, QED 0.63
Compound (SMILES): O=C(Nc1cc(Cl)cc2c1[nH]c1cnccc12)c1cccnc1
InChIKey: JZRMBDHPALEPDM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human IKKalpha using ERLLDDRHDSGLDSMKDEE as substrate after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.75, ALogP 4.02, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): N=C(Nc1ccccc1)Nc1ccccc1
InChIKey: OWRCNXZUPFZXOS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: IC50 = 1152 nM (pChEMBL 5.940000057220459)
Descriptors: MW 211.27, ALogP 3.15, HBA 1, HBD 3, PSA 47.91, QED 0.53
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCN(Cc2ccccc2)CC1
InChIKey: IMKDKHQDFFLOKK-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of Matrix metalloprotease-8
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 501, ALogP 4.45, HBA 6, HBD 2, PSA 95.94, QED 0.37
Compound (SMILES): O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: ROSNVSQTEGHUKU-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrix metalloprotease-7 (MMP-7).
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 425.89, ALogP 3.21, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HDCXQTPVTAIPNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human CA6 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 369.42, ALogP 1.15, HBA 5, HBD 3, PSA 135.43, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(N(C)C)cc2)cc1
InChIKey: GRIAZRCYPXFJJF-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 333.41, ALogP 2.57, HBA 4, HBD 2, PSA 78.51, QED 0.9
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: RIGBPMDIGYBTBJ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.39, ALogP 2.32, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O
InChIKey: BYOBCYXURWDEDS-IUCAKERBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 239.23, ALogP 0.07, HBA 4, HBD 3, PSA 109.85, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: XIEWFECSPPTVQN-YXRHCLBHSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity to human AT2R extracted from HEK293T cell membrane assessed as inhibition constant in presence of [125I][Sar1 Ile8]-angiotensin II by competitive radioligand binding assay
Measurement: Ki = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 926.09, ALogP -2.12, HBA 12, HBD 12, PSA 357.55, QED 0.03
Compound (SMILES): CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1
InChIKey: AJPKIPJBVMYDNN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral activity against MT-4/HIV-1IIIB cell culture.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 533.65, ALogP 5.16, HBA 7, HBD 2, PSA 114.43, QED 0.29
Compound (SMILES): COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C
InChIKey: CNPVJJQCETWNEU-CYFREDJKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]RANTES binding to CCR5 receptor.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 533.64, ALogP 4.5, HBA 6, HBD 0, PSA 61.8, QED 0.55
Compound (SMILES): Cn1cnc(S(=O)(=O)Nc2cccc(C(c3c(O)cc(C(CC4CC4)CC4CC4)oc3=O)C3CC3)c2)c1
InChIKey: IMXXWUHDQINZEB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral activity against MT-4/HIV-1IIIB cell culture.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 523.66, ALogP 5.11, HBA 7, HBD 2, PSA 114.43, QED 0.36
Compound (SMILES): c1cc(Cc2cnc[nH]2)ccn1
InChIKey: DFVSGZHJSIEEQQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 159.19, ALogP 1.4, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: GYFYCGMUNLSJCM-XPKRSZDKSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 702.71, ALogP 4.12, HBA 9, HBD 7, PSA 214.19, QED 0.05
Compound (SMILES): CCCCOc1c(C(=O)c2c(F)cc(C)cc2F)c[nH]c2nncc1-2
InChIKey: SCFMWQIQBVZOQR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of GST-tagged CDK4/Cyclin D1 (unknown origin) expressed in baculovirus expression system using GST-pRb (776 to 928 residues) as substrate measured after 1 hr in presence of [gamma33P]-ATP by liquid scintillation counting method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 345.35, ALogP 3.91, HBA 4, HBD 1, PSA 67.87, QED 0.54
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to full length Glu-plasminogen in human plasma assessed as inhibition of interaction with fibrin in presence of tPA
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Fc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1
InChIKey: UKOCGOXTVCIACM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of human dopamine D3 receptor
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 340.44, ALogP 3.65, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey: ZAKOWWREFLAJOT-CEFNRUSXSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.75, ALogP 9.06, HBA 3, HBD 0, PSA 35.53, QED 0.21
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1
InChIKey: NCYCYZXNIZJOKI-OVSJKPMPSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 284.44, ALogP 5.72, HBA 1, HBD 0, PSA 17.07, QED 0.36
Compound (SMILES): CN(C)c1ccc(-c2cn3cc(I)ccc3n2)cc1
InChIKey: GUJHUHNUHJMRII-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]DMIC from Amyloid beta (1 to 42) after 3 hrs by gamma counting
Measurement: Ki = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 363.2, ALogP 3.67, HBA 3, HBD 0, PSA 20.54, QED 0.65
Compound (SMILES): Nc1nc2c(Cc3ccccc3)c[nH]c2c(=O)[nH]1
InChIKey: ZBEJFMQAPZKPCM-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from calf spleen in 50 mM phosphate
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 240.27, ALogP 1.42, HBA 3, HBD 3, PSA 87.56, QED 0.63
Compound (SMILES): O=C(Nc1cc(Cl)cc2c1[nH]c1cnccc12)c1cccnc1
InChIKey: JZRMBDHPALEPDM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human IKKepsilon using ERLLDDRHDSGLDSMKDEE as substrate after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.75, ALogP 4.02, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): N=C(Nc1ccccc1)Nc1ccccc1
InChIKey: OWRCNXZUPFZXOS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: Ki = 1143 nM (pChEMBL 5.940000057220459)
Descriptors: MW 211.27, ALogP 3.15, HBA 1, HBD 3, PSA 47.91, QED 0.53
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCN(Cc2ccccc2)CC1
InChIKey: IMKDKHQDFFLOKK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of Matrix metalloprotease-14
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 501, ALogP 4.45, HBA 6, HBD 2, PSA 95.94, QED 0.37
Compound (SMILES): O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: ROSNVSQTEGHUKU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9 (MMP-9).
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 425.89, ALogP 3.21, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HDCXQTPVTAIPNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human mitochondrial CA5A preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 369.42, ALogP 1.15, HBA 5, HBD 3, PSA 135.43, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(N(C)C)cc2)cc1
InChIKey: GRIAZRCYPXFJJF-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 31040 nM (pChEMBL 4.510000228881836)
Descriptors: MW 333.41, ALogP 2.57, HBA 4, HBD 2, PSA 78.51, QED 0.9
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: RIGBPMDIGYBTBJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.39, ALogP 2.32, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O
InChIKey: BYOBCYXURWDEDS-IUCAKERBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 239.23, ALogP 0.07, HBA 4, HBD 3, PSA 109.85, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: XIEWFECSPPTVQN-YXRHCLBHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at Flag-tagged AT1R (unknown origin) extracted from HEK293T cell membrane co expressing YPET-ARRB1 assessed as beta-arrestin 1 recruitment using NanoGlo as substrate preincubated for 30 mins followed by substrate addition for 10 mins by BRET assay
Measurement: EC50 = 8.62 nM (pChEMBL 8.0600004196167)
Descriptors: MW 926.09, ALogP -2.12, HBA 12, HBD 12, PSA 357.55, QED 0.03
Compound (SMILES): CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1
InChIKey: AJPKIPJBVMYDNN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease.
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 533.65, ALogP 5.16, HBA 7, HBD 2, PSA 114.43, QED 0.29
Compound (SMILES): c1cc(Cc2cnc[nH]2)ccn1
InChIKey: DFVSGZHJSIEEQQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibition of the cAMP-stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H4 receptor
Measurement: EC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 159.19, ALogP 1.4, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: GYFYCGMUNLSJCM-XPKRSZDKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 702.71, ALogP 4.12, HBA 9, HBD 7, PSA 214.19, QED 0.05
Compound (SMILES): CCCCOc1c(C(=O)c2c(F)cc(C)cc2F)c[nH]c2nncc1-2
InChIKey: SCFMWQIQBVZOQR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of GST-tagged CDK2/Cyclin E (unknown origin) expressed in baculovirus expression system using GST-pRb (776 to 928 residues) as substrate measured after 45 mins in presence of [gamma33P]-ATP by liquid scintillation counting method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 345.35, ALogP 3.91, HBA 4, HBD 1, PSA 67.87, QED 0.54
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to human plasminogen K1 domain by ultrafiltration technique
Measurement: Kd = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Fc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1
InChIKey: UKOCGOXTVCIACM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of serotonin 5-HT1A receptor (unknown origin)
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 340.44, ALogP 3.65, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey: ZAKOWWREFLAJOT-CEFNRUSXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.75, ALogP 9.06, HBA 3, HBD 0, PSA 35.53, QED 0.21
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1
InChIKey: NCYCYZXNIZJOKI-OVSJKPMPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.44, ALogP 5.72, HBA 1, HBD 0, PSA 17.07, QED 0.36
Compound (SMILES): CN(C)c1ccc(-c2cn3cc(I)ccc3n2)cc1
InChIKey: GUJHUHNUHJMRII-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]IMPY from beta amyloid (unknown origin) isolated from alzheimer's patient brain homogenates after 2 hr by gamma counting analysis
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 363.2, ALogP 3.67, HBA 3, HBD 0, PSA 20.54, QED 0.65
Compound (SMILES): Nc1nc2c(Cc3ccccc3)c[nH]c2c(=O)[nH]1
InChIKey: ZBEJFMQAPZKPCM-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human purine nucleoside phosphorylase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 240.27, ALogP 1.42, HBA 3, HBD 3, PSA 87.56, QED 0.63
Compound (SMILES): O=C(Nc1cc(Cl)cc2c1[nH]c1cnccc12)c1cccnc1
InChIKey: JZRMBDHPALEPDM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of human NIK using AKDVDQGSLCTSFVGTLQY as substrate after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.75, ALogP 4.02, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): N=C(Nc1ccccc1)Nc1ccccc1
InChIKey: OWRCNXZUPFZXOS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: DRUGMATRIX: CYP450, 2D6 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 3444.3 nM (pChEMBL 5.460000038146973)
Descriptors: MW 211.27, ALogP 3.15, HBA 1, HBD 3, PSA 47.91, QED 0.53
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCN(Cc2ccccc2)CC1
InChIKey: IMKDKHQDFFLOKK-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 501, ALogP 4.45, HBA 6, HBD 2, PSA 95.94, QED 0.37
Compound (SMILES): O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: ROSNVSQTEGHUKU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13 (MMP-13).
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 425.89, ALogP 3.21, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HDCXQTPVTAIPNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 369.42, ALogP 1.15, HBA 5, HBD 3, PSA 135.43, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(N(C)C)cc2)cc1
InChIKey: GRIAZRCYPXFJJF-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  7830 nM (pChEMBL 5.105999946594238)
Descriptors: MW 333.41, ALogP 2.57, HBA 4, HBD 2, PSA 78.51, QED 0.9
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: RIGBPMDIGYBTBJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.39, ALogP 2.32, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O
InChIKey: BYOBCYXURWDEDS-IUCAKERBSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 239.23, ALogP 0.07, HBA 4, HBD 3, PSA 109.85, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: XIEWFECSPPTVQN-YXRHCLBHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at Flag-tagged AT1R (unknown origin) extracted from HEK293 cell membrane co expressing YPET-ARRB2 assessed as beta-arrestin 2 recruitment using NanoGlo as substrate preincubated for 30 mins followed by substrate addition for 10 mins by BRET assay
Measurement: EC50 = 9.72 nM (pChEMBL 8.010000228881836)
Descriptors: MW 926.09, ALogP -2.12, HBA 12, HBD 12, PSA 357.55, QED 0.03
Compound (SMILES): CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1
InChIKey: AJPKIPJBVMYDNN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral activity against MT-4/HIV-1IIIB cell culture.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 533.65, ALogP 5.16, HBA 7, HBD 2, PSA 114.43, QED 0.29
Compound (SMILES): CCCCOc1c(C(=O)c2c(F)cc(C)cc2F)c[nH]c2nncc1-2
InChIKey: SCFMWQIQBVZOQR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of GST-tagged CDK1/cyclin B1 (unknown origin) expressed in baculovirus expression system using histone H1 as substrate measured after 45 mins in presence of [gamma33P]ATP by liquid scintillation counting method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 345.35, ALogP 3.91, HBA 4, HBD 1, PSA 67.87, QED 0.54
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Fc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1
InChIKey: UKOCGOXTVCIACM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of serotonin 5-HT2 receptor (unknown origin)
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 340.44, ALogP 3.65, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey: ZAKOWWREFLAJOT-CEFNRUSXSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.75, ALogP 9.06, HBA 3, HBD 0, PSA 35.53, QED 0.21
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1
InChIKey: NCYCYZXNIZJOKI-OVSJKPMPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.44, ALogP 5.72, HBA 1, HBD 0, PSA 17.07, QED 0.36
Compound (SMILES): CN(C)c1ccc(-c2cn3cc(I)ccc3n2)cc1
InChIKey: GUJHUHNUHJMRII-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from amyloid beta (1 to 42) (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 363.2, ALogP 3.67, HBA 3, HBD 0, PSA 20.54, QED 0.65
Compound (SMILES): O=C(Nc1cc(Cl)cc2c1[nH]c1cnccc12)c1cccnc1
InChIKey: JZRMBDHPALEPDM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta in human Jurkat cells assessed as reduction in TNFalpha-stimulated IkBalpha degradation preincubated for 60 mins followed by TNFalpha stimulation for 20 mins by immunoblot analysis
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 322.75, ALogP 4.02, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): N=C(Nc1ccccc1)Nc1ccccc1
InChIKey: OWRCNXZUPFZXOS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 211.27, ALogP 3.15, HBA 1, HBD 3, PSA 47.91, QED 0.53
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCN(Cc2ccccc2)CC1
InChIKey: IMKDKHQDFFLOKK-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 501, ALogP 4.45, HBA 6, HBD 2, PSA 95.94, QED 0.37
Compound (SMILES): O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: ROSNVSQTEGHUKU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 425.89, ALogP 3.21, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HDCXQTPVTAIPNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human CA3 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 369.42, ALogP 1.15, HBA 5, HBD 3, PSA 135.43, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(N(C)C)cc2)cc1
InChIKey: GRIAZRCYPXFJJF-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 in a Caspase-3 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50  18100 nM (pChEMBL 4.742000102996826)
Descriptors: MW 333.41, ALogP 2.57, HBA 4, HBD 2, PSA 78.51, QED 0.9
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: RIGBPMDIGYBTBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.39, ALogP 2.32, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O
InChIKey: BYOBCYXURWDEDS-IUCAKERBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 239.23, ALogP 0.07, HBA 4, HBD 3, PSA 109.85, QED 0.65
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Fc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1
InChIKey: UKOCGOXTVCIACM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine D4 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 340.44, ALogP 3.65, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey: ZAKOWWREFLAJOT-CEFNRUSXSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.75, ALogP 9.06, HBA 3, HBD 0, PSA 35.53, QED 0.21
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1
InChIKey: NCYCYZXNIZJOKI-OVSJKPMPSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.44, ALogP 5.72, HBA 1, HBD 0, PSA 17.07, QED 0.36
Compound (SMILES): CN(C)c1ccc(-c2cn3cc(I)ccc3n2)cc1
InChIKey: GUJHUHNUHJMRII-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from amyloid beta (1 to 42) (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 7.21 nM (pChEMBL 8.140000343322754)
Descriptors: MW 363.2, ALogP 3.67, HBA 3, HBD 0, PSA 20.54, QED 0.65
Compound (SMILES): O=C(Nc1cc(Cl)cc2c1[nH]c1cnccc12)c1cccnc1
InChIKey: JZRMBDHPALEPDM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IkappaB kinase(IKK) isolated from HeLa cells activated with recombinant MEEK1 in an ELISA phosphorylation assay.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 322.75, ALogP 4.02, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): N=C(Nc1ccccc1)Nc1ccccc1
InChIKey: OWRCNXZUPFZXOS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 211.27, ALogP 3.15, HBA 1, HBD 3, PSA 47.91, QED 0.53
Compound (SMILES): O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: ROSNVSQTEGHUKU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 425.89, ALogP 3.21, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: RIGBPMDIGYBTBJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.39, ALogP 2.32, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O
InChIKey: BYOBCYXURWDEDS-IUCAKERBSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of [3H]-D-Asp uptake at human EAAT1 expressed in HEK293 cells measured after 3 mins by TopCount method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 239.23, ALogP 0.07, HBA 4, HBD 3, PSA 109.85, QED 0.65
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54