lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(CC2CCc3nc(N)nc(N)c3C2)c1
InChIKey: ANEBECZGILEHAA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: The ability to inhibit Toxoplasma gondii Dihydrofolate reductase was tested
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 268.36, ALogP 2.3, HBA 4, HBD 2, PSA 77.82, QED 0.88
Compound (SMILES): COCC(=O)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1
InChIKey: LAVORGSZCUQIGI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta kinase activity in Sf9-expressed GST-fusion protein
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 348.36, ALogP 3.43, HBA 4, HBD 2, PSA 84.18, QED 0.33
Compound (SMILES): CC(C)(C)C1CCc2nc(N)nc(N)c2C1
InChIKey: ZNQWFSHAFZBMJV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: The ability to inhibit Toxoplasma gondii Dihydrofolate reductase was tested
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 220.32, ALogP 1.79, HBA 4, HBD 2, PSA 77.82, QED 0.7
Compound (SMILES): CC(=O)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1
InChIKey: MCKSLUDHECENKP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta kinase activity in Sf9-expressed GST-fusion protein
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 318.33, ALogP 3.81, HBA 3, HBD 2, PSA 74.95, QED 0.34
Compound (SMILES): Clc1ccc(N2CCN(Cc3cnn4c3ccc3ccccc34)CC2)cc1
InChIKey: LADZDZFEEAEQNW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity was evaluated for the displacement of [3H]spiperone against bovine Dopamine receptor D2
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 376.89, ALogP 4.46, HBA 4, HBD 0, PSA 23.78, QED 0.53
Compound (SMILES): CNc1ccc(C#CC[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(C)C2CCCC2)cc1N
InChIKey: GANBKJDEISWUIT-MHZLTWQESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 504.66, ALogP 3.95, HBA 5, HBD 3, PSA 104.53, QED 0.33
Compound (SMILES): Cn1c2ccccc2n2c(=O)c(-c3ccco3)nnc12
InChIKey: GMLKSXNUABFTEI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated cAMP accumulation
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 266.26, ALogP 1.84, HBA 6, HBD 0, PSA 65.33, QED 0.53
Compound (SMILES): COc1ccc(-c2nnc3n(C)c4ccccc4n3c2=O)cc1
InChIKey: SEPNRDBTTGHYTF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 306.33, ALogP 2.26, HBA 6, HBD 0, PSA 61.42, QED 0.57
Compound (SMILES): CNC1C(OC2C(OC3C(O)C(O)C(N=C(N)N)C(O)C3N=C(N)N)OC(C)C2(O)C=O)OC(CO)C(O)C1O
InChIKey: UCSJYZPVAKXKNQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 581.58, ALogP -8.16, HBA 15, HBD 12, PSA 336.43, QED 0.07
Compound (SMILES): CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: XCGSFFUVFURLIX-VFGNJEKYSA-N
Target: Adenylate cyclase (SINGLE PROTEIN), Arthrospira platensis
UniProt: O32393
Assay: Inhibition of Spirulina platensis adenylyl cyclase assessed as cAMP level by cAMP immunogenic assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 581.67, ALogP 1.99, HBA 6, HBD 3, PSA 118.21, QED 0.43
Compound (SMILES): COc1ccc2[nH]cc(CCN)c2c1
InChIKey: JTEJPPKMYBDEMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Evaluated for the binding affinity to hippocampus striatal membranes at 5-hydroxytryptamine 1A receptor binding site by using [3H]-8-OH- DPAT as a radioligand.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 190.25, ALogP 1.68, HBA 2, HBD 2, PSA 51.04, QED 0.77
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-YCNIQYBTSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for Retinoic acid receptor beta
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CC(C)(C)/N=C(\NC#N)Nc1cccc(/C(=C/CCCC(=O)O)c2cccnc2)c1
InChIKey: XUTLOCQNGLJNSA-JAIQZWGSSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibitory concentration of compound against thromboxane A2 synthase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 405.5, ALogP 4.41, HBA 4, HBD 3, PSA 110.4, QED 0.21
Compound (SMILES): COc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1OC
InChIKey: JWXFRYYGVKMUTL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from adenosine A1 receptors was determined in bovine cortical membranes
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 322.32, ALogP 2.67, HBA 7, HBD 1, PSA 81.77, QED 0.62
Compound (SMILES): NCCc1c[nH]c2ccc(O)cc12
InChIKey: QZAYGJVTTNCVMB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 176.22, ALogP 1.37, HBA 2, HBD 3, PSA 62.04, QED 0.65
Compound (SMILES): CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: RTHCYVBBDHJXIQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 by the inhibition of binding to [3H]spiperone in rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): COc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: ZSTKHSQDNIGFLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 218.3, ALogP 2.28, HBA 2, HBD 1, PSA 28.26, QED 0.85
Compound (SMILES): CN1CCN(Cc2cnn3ccccc23)CC1
InChIKey: JPJLOKLXASWXIM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity was evaluated for the displacement of [3H]spiperone against bovine Dopamine receptor D2
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 230.31, ALogP 1.08, HBA 4, HBD 0, PSA 23.78, QED 0.77
Compound (SMILES): Clc1ccccc1N1CCN(Cc2cnn3ccccc23)CC1
InChIKey: QMNBPBDAQNVLRM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity was evaluated for the displacement of [3H]spiperone against bovine Dopamine receptor D2
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 326.83, ALogP 3.31, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): N=C(NN)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NCC(=O)O)C(c2ccccc2)c2ccccc2)s1
InChIKey: XELJZSBXTAPOAN-SQJMNOBHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 548.67, ALogP 2.02, HBA 7, HBD 6, PSA 160.64, QED 0.09
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1c[nH]c2ccccc12
InChIKey: DQYBRTASHMYDJG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Binding affinity to non phosphorylated PIM1
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 327.34, ALogP 3.22, HBA 2, HBD 3, PSA 77.75, QED 0.49
Compound (SMILES): Clc1ccc(N2CCN(Cc3cnn4c3CCCC4)CC2)cc1
InChIKey: JSUUGLPJPMVFDV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity was evaluated for the displacement of [3H]spiperone against bovine Dopamine receptor D2
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 330.86, ALogP 3.2, HBA 4, HBD 0, PSA 24.3, QED 0.86
Compound (SMILES): O=C1NC(c2ccccc2)Nc2ncccc21
InChIKey: KSVCXYZWRHMFEQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 225.25, ALogP 1.94, HBA 3, HBD 2, PSA 54.02, QED 0.78
Compound (SMILES): Clc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: OGJGQVFWEPNYSB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki > 3030 nM (pChEMBL 5.519000053405762)
Descriptors: MW 326.83, ALogP 3.54, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1
InChIKey: JLKIGFTWXXRPMT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.28, ALogP 1.37, HBA 5, HBD 2, PSA 98.22, QED 0.8
Compound (SMILES): CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: QMGUOJYZJKLOLH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibitory activity against PIM1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 412.49, ALogP 3.64, HBA 4, HBD 2, PSA 70.13, QED 0.48
Compound (SMILES): Nc1nc2ccc(O)cc2c2nc(-c3ccco3)nn12
InChIKey: WQGNZMYSKIBCKI-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1epsilon (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.25, ALogP 1.83, HBA 7, HBD 2, PSA 102.47, QED 0.55
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIKey: QZUDBNBUXVUHMW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated In vitro for its activity by binding to Dopamine receptor D2 in the rat brain using [3H]NPA as radioligand.
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 326.83, ALogP 3.72, HBA 4, HBD 1, PSA 30.87, QED 0.8
Compound (SMILES): CNCCC=C1c2ccccc2CCc2ccccc21
InChIKey: PHVGLTMQBUFIQQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 263.38, ALogP 3.83, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
InChIKey: ASWVTGNCAZCNNR-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 278.34, ALogP 1.48, HBA 5, HBD 2, PSA 97.97, QED 0.83
Compound (SMILES): CCCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: TVNBFJNQCWCHHE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 110.15 nM (pChEMBL 6.960000038146973)
Descriptors: MW 384.48, ALogP 5.79, HBA 3, HBD 1, PSA 55.12, QED 0.44
Compound (SMILES): O=C1CCN(c2ccccc2)N1
InChIKey: CMCWWLVWPDLCRM-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 42100 nM (pChEMBL 4.380000114440918)
Descriptors: MW 162.19, ALogP 0.93, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): CNc1ccc(C#CC[C@H](NS(=O)(=O)c2ccc3cc(OC)ccc3c2)C(=O)N(C)C2CCCC2)cc1
InChIKey: CUARQYDGFXEYMP-NDEPHWFRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.67, ALogP 4.38, HBA 5, HBD 2, PSA 87.74, QED 0.43
Compound (SMILES): Oc1c(-c2cccs2)nnc2nc3ccccc3n12
InChIKey: PELGCIVBISNCKE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2a receptor of bovine striatal membrane
Measurement: Ki = 1023 nM (pChEMBL 5.989999771118164)
Descriptors: MW 268.3, ALogP 2.71, HBA 6, HBD 1, PSA 63.31, QED 0.58
Compound (SMILES): O=C(O)CNC(=O)c1ccccc1Br
InChIKey: FVCGQCONGSANIN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 258.07, ALogP 1.26, HBA 2, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(CN)cc1)C(c1ccccc1)c1ccccc1
InChIKey: GHKBRWJTEPFKOK-AHKZPQOWSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 534.68, ALogP 2.5, HBA 5, HBD 3, PSA 121.6, QED 0.37
Compound (SMILES): O=C1O/C(=C/Br)CCC1c1cccc2ccccc12
InChIKey: BYUCSFWXCMTYOI-ZRDIBKRKSA-N
Target: 85/88 kDa calcium-independent phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60733
Assay: Compounds were evaluated for the inhibitory activity against canine myocardial cytosolic calcium dependent phospholipase A2. 
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 317.18, ALogP 4.5, HBA 2, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
InChIKey: IENZQIKPVFGBNW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was tested on human Alpha-1A adrenergic receptor
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 383.41, ALogP 1.78, HBA 8, HBD 1, PSA 106.95, QED 0.73
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Compound was evaluated for functional potencies and efficacies at human Nicotinic acetylcholine receptor alpha7
Measurement: EC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): c1cncc([C@@H]2CCCN2)c1
InChIKey: MYKUKUCHPMASKF-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity at homopentameric Nicotinic acetylcholine receptor alpha-7 subtype using [3H]S-(-)-nicotine as radioligand
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 148.21, ALogP 1.51, HBA 2, HBD 1, PSA 24.92, QED 0.65
Compound (SMILES): CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: GSDSWSVVBLHKDQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.37, ALogP 1.54, HBA 6, HBD 1, PSA 75.01, QED 0.87
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21
InChIKey: MHWLWQUZZRMNGJ-UHFFFAOYSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 232.24, ALogP 1.42, HBA 4, HBD 1, PSA 72.19, QED 0.85
Compound (SMILES): CCC(CC)C(=O)OCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: ZBRLGJYJSHQDOY-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced rabbit platelet aggregation
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 602.68, ALogP 3.68, HBA 10, HBD 0, PSA 122.3, QED 0.31
Compound (SMILES): CC(=O)/C=C/CC1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@@H]12
InChIKey: MVFOBYCNFIYDLC-OKGGOOFDSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: In vitro inhibitory concentration against AmpC enzyme
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.35, ALogP -0.03, HBA 5, HBD 1, PSA 108.82, QED 0.58
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2
InChIKey: WDPFJWLDPVQCAJ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against Lp-PLA2 in whole human plasma
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 666.79, ALogP 7.22, HBA 6, HBD 0, PSA 58.44, QED 0.09
Compound (SMILES): COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(COC(=O)c3ccccc3Cl)C2)cc(OC)c1OC
InChIKey: YYOKEEFYTIKJOO-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced rabbit platelet aggregation
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 643.09, ALogP 4.22, HBA 10, HBD 0, PSA 122.3, QED 0.28
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: CGIGDMFJXJATDK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory effect on Prostaglandin G/H synthase 1 activity was evaluated in human whole blood as TXB2 production
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 357.79, ALogP 3.93, HBA 4, HBD 1, PSA 68.53, QED 0.77
Compound (SMILES): CON(C)C(=O)/C=C/CC1C(=O)N2[C@@H]1[S+]([O-])C(C)(C)[C@@H]2C(=O)O
InChIKey: NODZXNWCPAUXPG-IDLZWDITSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: In vitro inhibitory concentration against AmpC enzyme
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 344.39, ALogP -0.27, HBA 5, HBD 1, PSA 110.21, QED 0.32
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)C(C/C=C/C=O)[C@H]2S1(=O)=O
InChIKey: APLLQHCDOOGSFW-OQAFJANISA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: In vitro inhibitory concentration against AmpC enzyme
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 301.32, ALogP -0.42, HBA 5, HBD 1, PSA 108.82, QED 0.43
Compound (SMILES): Cc1nccn1CCCCc1ccc(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC2CCCCC2)cc1
InChIKey: WHLPIOSHBKQGHA-KYJUHHDHSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Compound was tested for its inhibitory activity against Candida albicans N-Myristoyltransferase (NMT)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 596.82, ALogP 2.93, HBA 7, HBD 5, PSA 151.37, QED 0.16
Compound (SMILES): CC(=O)/C=C/CC1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12
InChIKey: MVFOBYCNFIYDLC-RWZNOURBSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: In vitro inhibitory concentration against AmpC enzyme
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 315.35, ALogP -0.03, HBA 5, HBD 1, PSA 108.82, QED 0.58
Compound (SMILES): COC(=O)/C=C/CC1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12
InChIKey: WHIIGHHQWOXKEP-ASQRRCTNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: In vitro inhibitory concentration against AmpC enzyme
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 331.35, ALogP -0.45, HBA 6, HBD 1, PSA 118.05, QED 0.42
Compound (SMILES): C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIKey: LPQZKKCYTLCDGQ-WEDXCCLWSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: In vitro inhibitory activity against Class C (Amp-C) beta-Lactamases
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 300.3, ALogP -1.52, HBA 7, HBD 1, PSA 122.46, QED 0.67
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](Cc3cn(CC4CCCN4)nn3)[C@H]2S1(=O)=O
InChIKey: ANCXGKPUGCZNAI-OOPHUOBASA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: In vitro inhibitory concentration against AmpC enzyme
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 397.46, ALogP -0.98, HBA 8, HBD 2, PSA 134.49, QED 0.61
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](Cc3cn(-c4ccc(O)cc4)nn3)[C@H]2S1(=O)=O
InChIKey: KPAZRDMJBFRIBA-VNHYZAJKSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: In vitro inhibitory concentration against AmpC enzyme
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 406.42, ALogP -0.04, HBA 8, HBD 2, PSA 142.69, QED 0.67
Compound (SMILES): CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
InChIKey: XBJBPGROQZJDOJ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.34, ALogP 1.7, HBA 5, HBD 1, PSA 65.78, QED 0.89
Compound (SMILES): Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: DSXXEELGXBCYNQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase HST2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53686
Assay: Inhibition of yeast Hst2 by fluorimetric assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 457.56, ALogP 3.72, HBA 6, HBD 3, PSA 105.9, QED 0.18
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](Cc3cn(-c4ccc(F)cc4)nn3)[C@H]2S1(=O)=O
InChIKey: QSGHUBRFRCSOPB-VNHYZAJKSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: In vitro inhibitory concentration against AmpC enzyme
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 408.41, ALogP 0.39, HBA 7, HBD 1, PSA 122.46, QED 0.73
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](Cc3cn(-c4ccc(N)cc4)nn3)[C@H]2S1(=O)=O
InChIKey: QEYUTORLTFVDOI-VNHYZAJKSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: In vitro inhibitory concentration against AmpC enzyme
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 405.44, ALogP -0.16, HBA 8, HBD 2, PSA 148.48, QED 0.53
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](Cc3cn(CC(N)Cc4ccc(O)cc4)nn3)[C@H]2S1(=O)=O
InChIKey: NRHINWWLSKCJNI-NZHQHIMKSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: In vitro inhibitory concentration against AmpC enzyme
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 463.52, ALogP -0.46, HBA 9, HBD 3, PSA 168.71, QED 0.46
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](Cc3cn(-c4ccccc4)nn3)[C@H]2S1(=O)=O
InChIKey: JLLMLHDLOMWYNZ-VNHYZAJKSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: In vitro inhibitory concentration against AmpC enzyme
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 390.42, ALogP 0.25, HBA 7, HBD 1, PSA 122.46, QED 0.74
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)C(C/C=C/C#N)[C@@H]2S1(=O)=O
InChIKey: HXCNDHVLZREMRV-QYJMCNQRSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: In vitro inhibitory concentration against AmpC enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.32, ALogP -0.1, HBA 5, HBD 1, PSA 115.54, QED 0.57
Compound (SMILES): COC(=O)/C=C/CC1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@@H]12
InChIKey: WHIIGHHQWOXKEP-KWLOKCHISA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: In vitro inhibitory concentration against AmpC enzyme
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 331.35, ALogP -0.45, HBA 6, HBD 1, PSA 118.05, QED 0.42
Compound (SMILES): CCc1cc2c(Sc3nnc(N)s3)ncnc2s1
InChIKey: AUPONMVZYSWRCP-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 295.42, ALogP 2.84, HBA 8, HBD 1, PSA 77.58, QED 0.75
Compound (SMILES): CCc1cc2c(O)ncnc2s1
InChIKey: GXZAQJCUXCKYKB-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of CA200645 from human adenosine A3 receptor expressed in CHO CRE-SPAP cells incubated for 1 hr by fluorescence analysis
Measurement: Ki = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 180.23, ALogP 1.96, HBA 4, HBD 1, PSA 46.01, QED 0.73
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIKey: MYSWGUAQZAJSOK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.35, ALogP 1.58, HBA 5, HBD 2, PSA 74.57, QED 0.89
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
InChIKey: OGJPXUAPXNRGGI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of DNA gyrase supercoiling in Escherichia coli ATCC 25922
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 319.34, ALogP 1.27, HBA 5, HBD 2, PSA 74.57, QED 0.89
Compound (SMILES): C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: CDMGBJANTYXAIV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Binding constant for full-length MST4
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 377.44, ALogP 4.68, HBA 3, HBD 1, PSA 64.63, QED 0.53
Compound (SMILES): CCc1cc2c(Cl)ncnc2s1
InChIKey: IYTRSBKGPIDYHI-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 198.68, ALogP 2.91, HBA 3, HBD 0, PSA 25.78, QED 0.66
Compound (SMILES): CCc1cc2c(Sc3nnc(C)s3)ncnc2s1
InChIKey: VDRMYOGBNZKFRX-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 294.43, ALogP 3.56, HBA 7, HBD 0, PSA 51.56, QED 0.69
Compound (SMILES): CCc1cc2c(Nc3nnc(C)s3)ncnc2s1
InChIKey: BDGZXAUQGBHBST-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 277.38, ALogP 3.16, HBA 7, HBD 1, PSA 63.59, QED 0.8
Compound (SMILES): Cc1ccc(Sc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: QQGWEXFLMJGCAL-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 300.41, ALogP 3.85, HBA 4, HBD 1, PSA 55.98, QED 0.8
Compound (SMILES): Cc1ccc(Sc2ccnc3sc(C(N)=O)cc23)cc1
InChIKey: HCCGGYAWTMIWTN-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 300.41, ALogP 3.85, HBA 4, HBD 1, PSA 55.98, QED 0.8
Compound (SMILES): COc1ccc2sc(C(N)=O)c(OC(C)C)c2c1
InChIKey: YNXSDBVUOOEWIK-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 265.33, ALogP 2.8, HBA 4, HBD 1, PSA 61.55, QED 0.92
Compound (SMILES): NC(=O)c1ccc(-c2nc(-c3ccccn3)c(-c3ccc4c(c3)OCO4)[nH]2)cc1
InChIKey: FHYUGAJXYORMHI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(ITD) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 384.4, ALogP 3.63, HBA 5, HBD 2, PSA 103.12, QED 0.56
Compound (SMILES): OCc1ccc(-c2nc(-c3ccccn3)c(-c3ccc4c(c3)OCO4)[nH]2)cc1
InChIKey: OXDOLEPGFYPERU-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 18337.4 nM (pChEMBL 4.739999771118164)
Descriptors: MW 371.4, ALogP 4.03, HBA 5, HBD 2, PSA 80.26, QED 0.57
Compound (SMILES): Cc1ccc(Sc2cncc3sc(CO)cc23)cc1
InChIKey: WJRCKUZHLDRTKL-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 287.41, ALogP 4.25, HBA 4, HBD 1, PSA 33.12, QED 0.78
Compound (SMILES): Cc1cc(C)cc(Sc2cncc3sc(C(N)=O)cc23)c1
InChIKey: FCRPXNKUUDMUOF-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 314.44, ALogP 4.16, HBA 4, HBD 1, PSA 55.98, QED 0.79
Compound (SMILES): Cc1ccc(Sc2cncc3sc(C(N)=O)cc23)cc1C
InChIKey: CHZNMKYYVJKVAE-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 314.44, ALogP 4.16, HBA 4, HBD 1, PSA 55.98, QED 0.79
Compound (SMILES): Cc1cccc(Sc2cncc3sc(C(N)=O)cc23)c1
InChIKey: UACRFIVYIWIGPW-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 300.41, ALogP 3.85, HBA 4, HBD 1, PSA 55.98, QED 0.8
Compound (SMILES): Cc1ccccc1Sc1cncc2sc(C(N)=O)cc12
InChIKey: UKYJEJDOFBKSDL-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 300.41, ALogP 3.85, HBA 4, HBD 1, PSA 55.98, QED 0.8
Compound (SMILES): NC(=O)c1cc2c(Sc3ccccc3)cncc2s1
InChIKey: ZNHBQYSWUBQOHO-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 286.38, ALogP 3.55, HBA 4, HBD 1, PSA 55.98, QED 0.8
Compound (SMILES): Cc1ccc(Sc2cncc3sc(/C=N/OCC(=O)O)cc23)cc1
InChIKey: JBRKJDSSPYHLAV-FBCYGCLPSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 358.44, ALogP 4.19, HBA 6, HBD 1, PSA 71.78, QED 0.53
Compound (SMILES): Cc1ccc(Sc2cncc3sc(/C=N/OCc4ccccc4)cc23)cc1
InChIKey: KWCKGBDQLUCVPZ-WYMPLXKRSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 390.53, ALogP 6.31, HBA 5, HBD 0, PSA 34.48, QED 0.29
Compound (SMILES): Cc1ccc(Sc2cncc3sc(/C=N/Oc4ccccc4)cc23)cc1
InChIKey: SUTIBAVFDUBAHK-FSJBWODESA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 376.51, ALogP 6.17, HBA 5, HBD 0, PSA 34.48, QED 0.31
Compound (SMILES): Cc1ccc(Sc2cncc3sc(/C=N/O)cc23)cc1
InChIKey: IKLIWVJJRPHCBK-REZTVBANSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 300.41, ALogP 4.56, HBA 5, HBD 1, PSA 45.48, QED 0.44
Compound (SMILES): NC(=O)c1cc2c(Cl)cncc2s1
InChIKey: VSCGXCOJFXTTTI-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 212.66, ALogP 2.05, HBA 3, HBD 1, PSA 55.98, QED 0.79
Compound (SMILES): C/C(=N\O)c1cc2c(Sc3ccc(C)cc3)cncc2s1
InChIKey: OWLCNXXAKKVJLX-WOJGMQOQSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 314.44, ALogP 4.95, HBA 5, HBD 1, PSA 45.48, QED 0.42
Compound (SMILES): Cc1ccc(Sc2cncc3sc(/C=N/OCC(N)=O)cc23)cc1
InChIKey: QDZRLXYXCIDAIW-IFRROFPPSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.46, ALogP 3.59, HBA 6, HBD 1, PSA 77.57, QED 0.54
Compound (SMILES): Cc1ccc(Sc2cncc3sc(C(=O)NN)cc23)cc1
InChIKey: FTUONNQXYRDSJJ-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 315.42, ALogP 3.36, HBA 5, HBD 2, PSA 68.01, QED 0.44
Compound (SMILES): COC(=O)c1cc2c(Sc3ccc(C)cc3)cncc2s1
InChIKey: ZRGXRYWWKICVIL-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.42, ALogP 4.54, HBA 5, HBD 0, PSA 39.19, QED 0.67
Compound (SMILES): Cc1ccc(Sc2cncc3sc(C(=O)O)cc23)cc1
InChIKey: XMFGQDABHQXFFK-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 301.39, ALogP 4.45, HBA 4, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): Cc1ccc(Sc2cncc3sc(C(=O)c4ccccc4)cc23)cc1
InChIKey: SHYPADXIXXYMGH-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 361.49, ALogP 5.99, HBA 4, HBD 0, PSA 29.96, QED 0.42
Compound (SMILES): CC(=O)c1cc2c(Sc3ccc(C)cc3)cncc2s1
InChIKey: ZYKASDRUVLHDCC-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 299.42, ALogP 4.96, HBA 4, HBD 0, PSA 29.96, QED 0.64
Compound (SMILES): Cc1ccc(Sc2cncc3sc(C=O)cc23)cc1
InChIKey: YUDWJDUKAOPKOV-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 285.39, ALogP 4.57, HBA 4, HBD 0, PSA 29.96, QED 0.66
Compound (SMILES): Cc1ccc(Sc2cncc3sc(C(=O)N=C(N)N)cc23)cc1
InChIKey: MJUWXLAGWHBLRX-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 342.45, ALogP 3.17, HBA 4, HBD 2, PSA 94.36, QED 0.56
Compound (SMILES): Cc1ccc(Sc2cncc3sc(C(=O)NCCCN4CCOCC4)cc23)cc1
InChIKey: BAMQIZHSONHTIY-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 427.6, ALogP 4.21, HBA 6, HBD 1, PSA 54.46, QED 0.57
Compound (SMILES): CCc1cc2c(Sc3ccc(C)cc3)cncc2s1
InChIKey: RXBQQWRDZWCDNV-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 285.44, ALogP 5.32, HBA 3, HBD 0, PSA 12.89, QED 0.65
Compound (SMILES): CONC(=O)c1cc2c(Sc3ccc(C)cc3)cncc2s1
InChIKey: YLPWORNATWTQBL-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 330.43, ALogP 4.05, HBA 5, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): CON(C)C(=O)c1cc2c(Sc3ccc(C)cc3)cncc2s1
InChIKey: SOQHCJHLGFPETK-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 344.46, ALogP 4.39, HBA 5, HBD 0, PSA 42.43, QED 0.66
Compound (SMILES): NC(=O)c1cc2c(Sc3ccccn3)cncc2s1
InChIKey: PSKMZVNDTWWURQ-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 287.37, ALogP 2.94, HBA 5, HBD 1, PSA 68.87, QED 0.8
Compound (SMILES): NC(=O)c1cc2c(Sc3ccc(-c4ccccc4)cc3)cncc2s1
InChIKey: ZWUVBQXJINWOPT-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 362.48, ALogP 5.21, HBA 4, HBD 1, PSA 55.98, QED 0.54
Compound (SMILES): COc1ccc(Sc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: RMBAIZKYEXOATM-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 316.41, ALogP 3.56, HBA 5, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): NC(=O)c1cc2c(Sc3ccc(Br)cc3)cncc2s1
InChIKey: BSSKWUVAKNLPJS-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 365.28, ALogP 4.31, HBA 4, HBD 1, PSA 55.98, QED 0.75
Compound (SMILES): NC(=O)c1cc2c(Sc3ccc(Cl)c(Cl)c3)cncc2s1
InChIKey: QVUTVXHVMPGTGU-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.27, ALogP 4.85, HBA 4, HBD 1, PSA 55.98, QED 0.73
Compound (SMILES): NC(=O)c1cc2c(Sc3ccc(Cl)cc3)cncc2s1
InChIKey: FEALMGPTNALDDO-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 320.83, ALogP 4.2, HBA 4, HBD 1, PSA 55.98, QED 0.79
Compound (SMILES): Cc1ccc(Sc2cncc3sc(C(=O)NCC(O)CO)cc23)cc1
InChIKey: BIPSSPQUWRNOHP-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 374.49, ALogP 2.84, HBA 6, HBD 3, PSA 82.45, QED 0.62
Compound (SMILES): Cc1ccc(Sc2cncc3sc(C(=O)Nc4ccc(Cl)cc4)cc23)cc1
InChIKey: RFQLTDLTIFNUSF-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.95, ALogP 6.66, HBA 4, HBD 1, PSA 41.99, QED 0.41
Compound (SMILES): Cc1ccc(Sc2cncc3sc(C(=N)S)cc23)cc1
InChIKey: QLXROZMKZYNEFD-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 316.48, ALogP 5.01, HBA 4, HBD 2, PSA 36.74, QED 0.4
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(C)nccc12
InChIKey: BXNJHAXVSOCGBA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 212.25, ALogP 3.03, HBA 2, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): Brc1cccc2c3c([nH]c12)CNCC3
InChIKey: QDAJATJOFYZEDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards cloned rat 5-hydroxytryptamine 2A receptor by [3H]ketanserin displacement.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 251.13, ALogP 2.58, HBA 1, HBD 2, PSA 27.82, QED 0.74
Compound (SMILES): Brc1cccc2c3c([nH]c12)C=NCC3
InChIKey: BHLUQLWTEJKCOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for rat 5-hydroxytryptamine 2A receptor using [3H]DOB
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 249.11, ALogP 2.91, HBA 1, HBD 1, PSA 28.15, QED 0.74
Compound (SMILES): CN[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: CPFQZWHHAOAIFM-YTTLQHOZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 in human HT-29 cells assessed as increase in intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 826.06, ALogP 0.8, HBA 9, HBD 11, PSA 289.75, QED 0.04
Compound (SMILES): Cc1ccc(Sc2cncc3sccc23)cc1
InChIKey: XPRGBAGZSJYCMW-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 257.38, ALogP 4.76, HBA 3, HBD 0, PSA 12.89, QED 0.66
Compound (SMILES): COc1cccc2[nH]c3c(c12)CCN=C3
InChIKey: UXOCVYNVGBOVRY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards cloned rat 5-hydroxytryptamine 2C receptor from fundus tissue by [3H]mesulergine displacement.
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 200.24, ALogP 2.15, HBA 2, HBD 1, PSA 37.38, QED 0.75
Compound (SMILES): COc1cccc2[nH]c3c(c12)CCNC3
InChIKey: VPZWHBCLJCKHGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for rat 5-hydroxytryptamine 2A receptor using [3H]DOB
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 202.26, ALogP 1.82, HBA 2, HBD 2, PSA 37.05, QED 0.74
Compound (SMILES): Cc1ccc([S+]([O-])c2cncc3sc(C(N)=O)cc23)cc1
InChIKey: UDXYEVHQVWGZNF-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 316.41, ALogP 2.87, HBA 4, HBD 1, PSA 79.04, QED 0.75