lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC(C2=Cc3cc(Cl)ccc3Cc3ccccc32)CC1
InChIKey: ZABVPBHKTKEJLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine 2C receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 323.87, ALogP 5.13, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1
InChIKey: VLYWMPOKSSWJAL-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 280.31, ALogP 0.87, HBA 6, HBD 2, PSA 107.2, QED 0.8
Compound (SMILES): C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O
InChIKey: UZVHFVZFNXBMQJ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 224.26, ALogP 0.96, HBA 3, HBD 2, PSA 75.27, QED 0.55
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(N)cc1
InChIKey: SKIVFJLNDNKQPD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 214.25, ALogP 0.09, HBA 4, HBD 2, PSA 89.26, QED 0.68
Compound (SMILES): C#C[C@]1(O)CCC2C3CCC4=CC(=O)CCC4C3CC[C@@]21C
InChIKey: VIKNJXKGJWUCNN-RZXUBOOQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.43, ALogP 3.49, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): CCCN1CCC[C@H](c2cccc(O)c2)C1
InChIKey: HTSNFXAICLXZMA-ZDUSSCGKSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 219.33, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1
InChIKey: WNSZHTAQLGVRHC-UWXQCODUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by SFLLRN-NH2 (at a concentration of 2 uM)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 846.81, ALogP 6.67, HBA 6, HBD 7, PSA 169.4, QED 0.03
Compound (SMILES): COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12
InChIKey: XCPGHVQEEXUHNC-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 393.47, ALogP 4.51, HBA 5, HBD 2, PSA 80.32, QED 0.49
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4ccc(F)cc4)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc2ccccc2)cc1
InChIKey: YQWMSSSNZMXRPP-YDAXCOIMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by SFLLRN-NH2 (at a concentration of 2 uM)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 789.96, ALogP 5.02, HBA 7, HBD 6, PSA 181.13, QED 0.04
Compound (SMILES): CCCN(CCc1ccsc1)C1CCc2c(O)cccc2C1
InChIKey: RHRKSVACMIQFDY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D3 expressed on CHO K-1 cells.
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 315.48, ALogP 4.27, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COC(=O)Cn1cc(-c2cccc(Cl)c2)c(=O)c2c(O)cc(OC)cc21
InChIKey: CXCSYLLGUQWHHQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor-dependent phosphorylation
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.79, ALogP 3.21, HBA 6, HBD 1, PSA 77.76, QED 0.71
Compound (SMILES): NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChIKey: SGDBTWWWUNNDEQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 305.21, ALogP 1.93, HBA 3, HBD 2, PSA 66.56, QED 0.72
Compound (SMILES): C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
InChIKey: AVOLMBLBETYQHX-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.14, ALogP 3.61, HBA 3, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
InChIKey: TZBJGXHYKVUXJN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In vitro inhibition of the v-abl tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(C(=N)NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
InChIKey: ZPDICRPCOSQEDS-DEOSSOPVSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: The compound was tested for inhibitory activity against human plasmin
Measurement: Ki = 47900 nM (pChEMBL 4.320000171661377)
Descriptors: MW 493.63, ALogP 2.92, HBA 5, HBD 4, PSA 128.38, QED 0.17
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccccc1
InChIKey: DQFBYFPFKXHELB-VAWYXSNFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 208.26, ALogP 3.58, HBA 1, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): NCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)nn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1
InChIKey: KEDDGIDZMJSBEW-PXLJZGITSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in human EAhy926 cells assessed as inhibition of TFLLRN-NH2-induced intracellular calcium mobilization preincubated for 15 mins followed by TFLLRN-NH2 addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 791.73, ALogP 6.15, HBA 7, HBD 5, PSA 146.41, QED 0.09
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(O)c2)C1
InChIKey: HTSNFXAICLXZMA-CYBMUJFWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine D3 receptor, expressed in CHO-K1 cells, using [3H]spiperone as radioligand
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 219.33, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: YFWXFHNZGKNDBC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [1251][Sar1,IIe8]AII from rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 409.5, ALogP 4.51, HBA 6, HBD 1, PSA 85.17, QED 0.46
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4c(Cl)cccc4Cl)c3c2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc2ccccc2)cc1
InChIKey: BCXNFSKGOXTNLM-YDAXCOIMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by SFLLRN-NH2 (at a concentration of 2 uM)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 840.86, ALogP 6.4, HBA 7, HBD 7, PSA 178.63, QED 0.03
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)c1ccc(O)cc1
InChIKey: GTSKIPKSVPFFLB-JXMROGBWSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 258.7, ALogP 3.94, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): CN1CCN(C2=Cc3cc(Cl)ccc3Cc3ccccc32)CC1
InChIKey: VYHUCPCVCHMNCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity was evaluated by inhibition of [125I]LSD binding to NIH 3T3 cells transfected with cloned rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 324.86, ALogP 3.99, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccccc1
InChIKey: PWWCDTYUYPOAIU-DHZHZOJOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 224.26, ALogP 3.29, HBA 2, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(O)cc1
InChIKey: UAHGNXFYLAJDIN-IZZDOVSWSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 224.26, ALogP 3.29, HBA 2, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): O=C1NC(=O)c2cc(Nc3ccccc3)c(Nc3ccccc3)cc21
InChIKey: AAALVYBICLMAMA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.36, ALogP 4.06, HBA 4, HBD 3, PSA 70.23, QED 0.63
Compound (SMILES): COc1cc(O)c2c(=O)c(-c3cccc(Cl)c3)coc2c1
InChIKey: LDUNOFBTXWMVEY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor-dependent phosphorylation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.71, ALogP 3.83, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CC1
InChIKey: AWHNHDGHHNGACT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity was evaluated by inhibition of [125I]LSD binding to NIH 3T3 cells transfected with cloned rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 327.82, ALogP 3.77, HBA 4, HBD 0, PSA 28.07, QED 0.74
Compound (SMILES): O=C1NC(=O)c2cc(Nc3ccc(F)cc3)c(Nc3ccc(F)cc3)cc21
InChIKey: RONQPWQYDRPRGG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF-dependent autophosphorylation of PDGF-R in mouse BALB/c3T3 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 365.34, ALogP 4.34, HBA 4, HBD 3, PSA 70.23, QED 0.6
Compound (SMILES): Nc1cc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl
InChIKey: GWMQLCDSIBPQFB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa using human purified enzyme.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 553.99, ALogP 1.82, HBA 11, HBD 3, PSA 193.36, QED 0.29
Compound (SMILES): Oc1cc(O)c2c(O)c(-c3cccc(Cl)c3)cnc2c1
InChIKey: ZDTZOBIXVNHHCR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor-dependent phosphorylation
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 287.7, ALogP 3.67, HBA 4, HBD 3, PSA 73.58, QED 0.64
Compound (SMILES): C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1
InChIKey: JUVIOZPCNVVQFO-HBGVWJBISA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 394.42, ALogP 3.7, HBA 6, HBD 0, PSA 63.22, QED 0.74
Compound (SMILES): O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl
InChIKey: AGHANLSBXUWXTB-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.18, ALogP 3.75, HBA 4, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1
InChIKey: RTCVAWRRHHSOCC-NYYWCZLTSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 254.28, ALogP 3.3, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1
InChIKey: WSNQCLMGWCDWPM-IZZDOVSWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 238.29, ALogP 3.6, HBA 2, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1
InChIKey: WTULADZJJBGGRF-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against trypsin
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 477.55, ALogP 2.81, HBA 6, HBD 4, PSA 160.72, QED 0.32
Compound (SMILES): CN1CCN(C2=Cc3ccccc3Cc3ccc(Cl)cc32)CC1
InChIKey: SFRWZRKAHVGRFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity was evaluated by inhibition of [125I]LSD binding to NIH 3T3 cells transfected with cloned rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 324.86, ALogP 3.99, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): CC1CCN(C2=Cc3cc(Cl)ccc3Cc3ccccc32)CC1
InChIKey: AENACYRRZFSOSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine 2C receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 323.87, ALogP 5.47, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21
InChIKey: KAJXOWFGKYKMMZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.33, ALogP 3.84, HBA 2, HBD 3, PSA 77.75, QED 0.38
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC
InChIKey: GFNNBHLJANVSQV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor-dependent phosphorylation
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 315.76, ALogP 4.04, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): O=c1c(-c2cccc(Cl)c2)coc2cc(O)cc(O)c12
InChIKey: NKDPIBPNSMKOPN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor-dependent phosphorylation
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 288.69, ALogP 3.52, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): CN(c1ccccc1)c1cc2c(cc1Nc1ccccc1)C(=O)NC2=O
InChIKey: FWGDADVNSIYRAD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF-dependent autophosphorylation of PDGF-R in mouse BALB/c3T3 cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 343.39, ALogP 4.08, HBA 4, HBD 2, PSA 61.44, QED 0.7
Compound (SMILES): CS(=O)(=O)NCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc(Cl)c(N)c2)=NO1
InChIKey: ZVDBIMWPWVSMPA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa using human purified enzyme.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 579.06, ALogP 1.68, HBA 9, HBD 4, PSA 195.93, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H](C(C)C)O4
InChIKey: DTFARBHXORYQBF-HBGVWJBISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.44, ALogP 3.78, HBA 6, HBD 0, PSA 63.22, QED 0.79
Compound (SMILES): O=C(O)CC(=O)O
InChIKey: OFOBLEOULBTSOW-UHFFFAOYSA-N
Target: Serine racemase (SINGLE PROTEIN), Mus musculus
UniProt: Q9QZX7
Assay: Inhibition of mouse serine racemase by Lineweaver-Burk plot
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 104.06, ALogP -0.45, HBA 2, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): N=C(N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1
InChIKey: NWIZWPMWIKFVDY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibitory activity against Rabbit factor Xa was determined
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 546.57, ALogP 0.87, HBA 11, HBD 4, PSA 217.21, QED 0.18
Compound (SMILES): Nc1cc(C2=NOC(Cn3cccn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl
InChIKey: SAZSSIWQOHGUHM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa using human purified enzyme.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 552.02, ALogP 3.03, HBA 9, HBD 3, PSA 167.58, QED 0.3
Compound (SMILES): NC(=O)NCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc(Cl)c(N)c2)=NO1
InChIKey: MCOXHAPTJCGWEO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibitory activity against Rabbit factor Xa was determined
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 543.99, ALogP 1.8, HBA 8, HBD 5, PSA 204.88, QED 0.28
Compound (SMILES): Cc1ccc(Nc2cc3c(cc2Nc2ccc(C)cc2)C(=O)NC3=O)cc1
InChIKey: KSZXNFIEZNOXCC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF-dependent autophosphorylation of PDGF-R in mouse BALB/c3T3 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.41, ALogP 4.67, HBA 4, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): COc1cc(O)c2c(=O)c(-c3cccc(Cl)c3)cn(C)c2c1
InChIKey: VUACFNCXZKTIEY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor-dependent phosphorylation
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 315.76, ALogP 3.57, HBA 4, HBD 1, PSA 51.46, QED 0.79
Compound (SMILES): COc1cc(O)c2c(O)c(-c3cccc(Cl)c3)cnc2c1
InChIKey: FTEDVZPTRHFYOX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor-dependent phosphorylation
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 301.73, ALogP 3.98, HBA 4, HBD 2, PSA 62.58, QED 0.75
Compound (SMILES): C=CCC1Oc2ccc(O)c(Cl)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: CYBZSWXWFMWSAP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Inhibition of concanavalin A stimulated rat splenocyte proliferation
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 367.88, ALogP 6.33, HBA 3, HBD 2, PSA 41.49, QED 0.61
Compound (SMILES): Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1
InChIKey: HEMJJKBWTPKOJG-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 250.34, ALogP 3.57, HBA 2, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): COc1ccc2[nH]cc(CCNC(C)=O)c2c1
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Mixed type inhibition of human hepatic microsomes CYP1B1 expressed in supersomes coexpressing NADPH-cytochrome P450 reductase using 7-Ethoxyresorufin as substrate measured every 30 secs for 3 mins in presence of NADPH by spectrofluorometric analysis
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 232.28, ALogP 1.86, HBA 2, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): CN1C(=O)c2cc(Nc3ccccc3)c(Nc3ccccc3)cc2C1=O
InChIKey: TVXMUKJNBYIOBU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF-dependent autophosphorylation of PDGF-R in mouse BALB/c3T3 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.39, ALogP 4.4, HBA 4, HBD 2, PSA 61.44, QED 0.69
Compound (SMILES): CC(=N)NCCCC[C@H](N)C(=O)O
InChIKey: ONYFNWIHJBLQKE-ZETCQYMHSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 187.24, ALogP 0.16, HBA 3, HBD 4, PSA 99.2, QED 0.27
Compound (SMILES): COC(=O)[C@@H](N)CCCNC(=N)N[N+](=O)[O-]
InChIKey: KCWZGJVSDFYRIX-YFKPBYRVSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Compound was tested for its inhibitory activity against macrophage NO2- synthesis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 233.23, ALogP -1.43, HBA 6, HBD 4, PSA 143.37, QED 0.11
Compound (SMILES): COc1ccc(Nc2cc3c(cc2Nc2ccccc2)C(=O)NC3=O)cc1
InChIKey: LESFPZSUPOHBIP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF-dependent autophosphorylation of PDGF-R in mouse BALB/c3T3 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.39, ALogP 4.07, HBA 5, HBD 3, PSA 79.46, QED 0.6
Compound (SMILES): COc1ccc(Cl)cc1[C@]1(F)C(=O)Nc2cc(C(F)(F)F)ccc21
InChIKey: ULYONBAOIMCNEH-HNNXBMFYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Positive modulatory activity at voltage-gated K channel 7.2 (unknown origin)
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 359.71, ALogP 4.53, HBA 2, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): O=C1OC(=O)C2C3CCC(O3)C12
InChIKey: JAABVEXCGCXWRR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 168.15, ALogP -0.14, HBA 4, HBD 0, PSA 52.6, QED 0.37
Compound (SMILES): C=CCC1Oc2cccc(OC(F)F)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: VKNDUDKNPQIQIQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human Progesterone receptor A
Measurement: Ki = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 383.44, ALogP 6.57, HBA 3, HBD 1, PSA 30.49, QED 0.61
Compound (SMILES): C=CCC1Oc2cccc(Cl)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: UXGUYYJUKZKENF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Inhibition of concanavalin A stimulated rat splenocyte proliferation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 351.88, ALogP 6.62, HBA 2, HBD 1, PSA 21.26, QED 0.61
Compound (SMILES): CCC1Cc2cc(O)ccc2C2=C1c1ccc(O)cc1CC2CC
InChIKey: MASYAWHPJCQLSW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 320.43, ALogP 5.17, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O
InChIKey: FELGMEQIXOGIFQ-UHFFFAOYSA-N
Target: Multidrug and toxin extrusion protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VL8
Assay: Inhibition of human MATE2-K expressed in HEK-293-Flp-In cells incubated for 3 mins by ASP+ substrate uptake assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 293.37, ALogP 3.13, HBA 4, HBD 0, PSA 39.82, QED 0.73
Compound (SMILES): CC12C(=O)OC(=O)C1(C)C1CCC2O1
InChIKey: DHZBEENLJMYSHQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 196.2, ALogP 0.64, HBA 4, HBD 0, PSA 52.6, QED 0.42
Compound (SMILES): O=C(O)C1C2CCC(O2)C1C(=O)O
InChIKey: GXEKYRXVRROBEV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 186.16, ALogP -0.05, HBA 3, HBD 2, PSA 83.83, QED 0.63
Compound (SMILES): CC1(C(=O)O)C2CCC(O2)C1(C)C(=O)O
InChIKey: NMTNUQBORQILRK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 214.22, ALogP 0.73, HBA 3, HBD 2, PSA 83.83, QED 0.71
Compound (SMILES): C=CCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: CZSDJYXNNJQXBB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor (GR) by displacing [3H]dexamethasone
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 347.46, ALogP 5.98, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): CN[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c1ccccc1
InChIKey: CJUOBXSVMSLLKV-JYJNAYRXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: In vitro concentration of compound required to inhibit 50% of factor Xa
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 418.5, ALogP -0.44, HBA 5, HBD 5, PSA 163.14, QED 0.2
Compound (SMILES): CN1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2
InChIKey: ZNRGQMMCGHDTEI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.36, ALogP 2.95, HBA 3, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): C=CCC1Oc2ccccc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: BQFHIOXHOTZDCT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human Progesterone receptor A
Measurement: Ki = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 317.43, ALogP 5.97, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): COC(=O)c1oc2c(sc3ccccc32)c1OC(=O)C(C)C
InChIKey: STCBJZIZCOASHY-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: In vitro concentration of compound required to inhibit 50% of Kallikrein
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 318.35, ALogP 4, HBA 6, HBD 0, PSA 65.74, QED 0.68
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12
InChIKey: ZQSIJRDFPHDXIC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): C=CCC1Oc2cccc(O)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: WISJIBWIQKICSR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human Progesterone receptor A
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 333.43, ALogP 5.68, HBA 3, HBD 2, PSA 41.49, QED 0.7
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey: GVJHHUAWPYXKBD-IEOSBIPESA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of human GSTP1-1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 430.72, ALogP 8.84, HBA 2, HBD 1, PSA 29.46, QED 0.36
Compound (SMILES): C=CCC1Oc2cccc(C=C)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: CPUIRDMVUBPAPK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human Progesterone receptor A
Measurement: Ki = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 343.47, ALogP 6.61, HBA 2, HBD 1, PSA 21.26, QED 0.63
Compound (SMILES): C=CCC1Oc2cccc(SC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: XTULGNRZXMHXPU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human Progesterone receptor A
Measurement: Ki = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 363.53, ALogP 6.69, HBA 3, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: URLZCHNOLZSCCA-VABKMULXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]naloxone to Opioid receptor mu 1 in the rat brain homogenate
Measurement: Ki = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 555.63, ALogP -0.16, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): C=CCC1Oc2cccc(C#N)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: MNCTUCPUOSPLLV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human Progesterone receptor A
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 342.44, ALogP 5.84, HBA 3, HBD 1, PSA 45.05, QED 0.7
Compound (SMILES): C=CCC1Oc2cccc(NC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: FTXXHRFFVNCHHO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human Progesterone receptor A
Measurement: Ki = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 346.47, ALogP 6.01, HBA 3, HBD 2, PSA 33.29, QED 0.67
Compound (SMILES): COc1ccc(C(c2oc(CO)cc(=O)c2O)c2oc(CO)cc(=O)c2O)cc1
InChIKey: OIRCQNUXBXXOEQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 402.36, ALogP 1.18, HBA 9, HBD 4, PSA 150.57, QED 0.48
Compound (SMILES): C#Cc1cccc2c1-c1ccc3c(c1C(CC=C)O2)C(C)=CC(C)(C)N3
InChIKey: QOOAVFNQEWFRQY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human Progesterone receptor A
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 341.45, ALogP 5.95, HBA 2, HBD 1, PSA 21.26, QED 0.54
Compound (SMILES): C=CCC1Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: FOSHWESRGNRMBT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Inhibition of concanavalin A stimulated rat splenocyte proliferation
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 363.46, ALogP 5.68, HBA 4, HBD 2, PSA 50.72, QED 0.69
Compound (SMILES): C=CCC1Oc2cccc(CO)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: CRODFMXMGHZTCT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human Progesterone receptor A
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 347.46, ALogP 5.46, HBA 3, HBD 2, PSA 41.49, QED 0.72
Compound (SMILES): COc1cc(OC)c(OC)cc1CC(C)N
InChIKey: TVSIMAWGATVNGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Affinity against 5-hydroxytryptamine 2B receptor in the isolated rat stomach fundus
Measurement: Kd = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 225.29, ALogP 1.6, HBA 4, HBD 1, PSA 53.71, QED 0.83
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/C(=O)OC(C)(C)C)[C@H]2S(=O)(=O)C1.[Na+]
InChIKey: LLFPVHHZDAVSKO-AUVFBUBCSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Escherichia coli WC3310 TEM-2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 401.39, ALogP -0.25, HBA 8, HBD 1, PSA 144.35, QED 0.38
Compound (SMILES): Oc1n[nH]c2ccccc12
InChIKey: SWEICGMKXPNXNU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 (LT) production in dog blood
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 134.14, ALogP 1.27, HBA 2, HBD 2, PSA 48.91, QED 0.57
Compound (SMILES): COc1cc(CC(C)N)c(OC)cc1C
InChIKey: NTJQREUGJKIARY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Compound was evaluated for its ability to displace [125I](R)-DOI from 5-hydroxytryptamine 2A receptor in cloned rat prefrontal cortex homogenate
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 209.29, ALogP 1.9, HBA 3, HBD 1, PSA 44.48, QED 0.82
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: TZJUVVIWVWFLCD-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against human Alpha-1d adrenergic receptor was evaluated by cloned receptor binding assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 401.49, ALogP 1.22, HBA 7, HBD 0, PSA 86.71, QED 0.67
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: QWCRAEMEVRGPNT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human D2 receptor expressed in HEK cells
Measurement: Ki = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 385.51, ALogP 2.09, HBA 6, HBD 0, PSA 69.64, QED 0.55
Compound (SMILES): Nc1nc2[nH]c(N)nc2c(=O)[nH]1
InChIKey: WYDKPTZGVLTYPG-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Compound was tested for inhibition of purine nucleoside phosphorylase using human erythro lysate
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 166.14, ALogP -1.19, HBA 5, HBD 4, PSA 126.47, QED 0.39
Compound (SMILES): CCCN1CCCC(c2cccc(O)c2)C1
InChIKey: HTSNFXAICLXZMA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]haloperidol binding for Dopamine receptor D2 in rat striatal membranes.
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 219.33, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): COc1cc(CC(C)N)c(OC)cc1CCCc1ccccc1
InChIKey: XKCYCNKOOGOHIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from A9 cells stably expressing rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 313.44, ALogP 3.77, HBA 3, HBD 1, PSA 44.48, QED 0.81
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12
InChIKey: FXNFHKRTJBSTCS-UHFFFAOYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Inhibition of sucrase
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: REFJWTPEDVJJIY-UHFFFAOYSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: In vitro inhibitory activity against sorbitol dehydrogenase (SD) from sheep liver
Measurement: IC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.43
Compound (SMILES): NC1=NN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: CPXGGWXJNQSFEP-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04055
Assay: Inhibitory activity against polymorphonuclear cell phospholipase-A2 in rat
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 229.21, ALogP 2.19, HBA 3, HBD 1, PSA 41.62, QED 0.8
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
InChIKey: FPCCSQOGAWCVBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine 5A receptor was evaluated using [3H]-5-CT as radioligand
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.43, ALogP 2.42, HBA 5, HBD 1, PSA 75.17, QED 0.67
Compound (SMILES): O=C(O)COc1ccc(CCNS(=O)(=O)c2ccccc2)cc1
InChIKey: XTNWJMVJVSGKLR-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of the thromboxane A2 receptor assayed by binding to guinea pig platelets using [3H]U-46619 as radioligand
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 335.38, ALogP 1.67, HBA 4, HBD 2, PSA 92.7, QED 0.77
Compound (SMILES): Cc1c(CCC(=O)O)s/c(=N\C(=O)c2ccc(C(=N)N)cc2)n1C
InChIKey: KMVGGEMBEYLCFD-MNDPQUGUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Affinity for purified activated GPIIb/IIIa fibrinogen receptor by ELISA
Measurement: Ki = 0.0465 nM (pChEMBL 10.329999923706055)
Descriptors: MW 346.41, ALogP 1.44, HBA 5, HBD 3, PSA 121.53, QED 0.56
Compound (SMILES): COc1ccc(OC)c(CC(C)N)c1
InChIKey: LATVFYDIBMDBSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from NIH3T3 cells stably expressing rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 195.26, ALogP 1.59, HBA 3, HBD 1, PSA 44.48, QED 0.79
Compound (SMILES): C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: CJCSPKMFHVPWAR-JTQLQIEISA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 211.22, ALogP 0.44, HBA 4, HBD 4, PSA 103.78, QED 0.54
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1.[Na+]
InChIKey: PCNNKTRTIGEUTC-XPKXUALMSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: The concentration of compound to inhibit beta-lactamase was measured on Escherichia coli WC3310
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 378.36, ALogP -0.04, HBA 7, HBD 1, PSA 130.94, QED 0.44
Compound (SMILES): O=C1C=CC(=O)C=C1
InChIKey: AZQWKYJCGOJGHM-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 108.1, ALogP 0.25, HBA 2, HBD 0, PSA 34.14, QED 0.42
Compound (SMILES): CC1(C)[N+]([O-])=[N+]([O-])C1(C)Br
InChIKey: CGJLFDXRWNCGDW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 209.04, ALogP 1.36, HBA 2, HBD 0, PSA 52.14, QED 0.26
Compound (SMILES): CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
InChIKey: HCZKYJDFEPMADG-UHFFFAOYSA-N
Target: Lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: Q39829
Assay: Inhibition of soybean LOX using sodium linoleate as substrate by spectrophotometry
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.37, ALogP 3.57, HBA 4, HBD 4, PSA 80.92, QED 0.64
Compound (SMILES): CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2
InChIKey: KLPWJLBORRMFGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 276.38, ALogP 1.96, HBA 3, HBD 1, PSA 45.33, QED 0.92
Compound (SMILES): NC(=O)CI
InChIKey: PGLTVOMIXTUURA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 184.96, ALogP -0.09, HBA 1, HBD 1, PSA 43.09, QED 0.45
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: VMWNQDUVQKEIOC-CYBMUJFWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChIKey: ZYZCGGRZINLQBL-GWRQVWKTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Observed inhibition activity of the compounds against protein phosphatases 1 (PP1)
Measurement: IC50 = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 995.19, ALogP 0.83, HBA 11, HBD 11, PSA 340.64, QED 0.04
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: LNEPOXFFQSENCJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Compound was tested for its binding affinity towards sigma 1 receptor using [3H](+)-pentazocine from guinea pig brain
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 375.87, ALogP 4.43, HBA 3, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): CCN1C(=O)C=CC1=O
InChIKey: HDFGOPSGAURCEO-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 177827.9 nM (pChEMBL 3.75)
Descriptors: MW 125.13, ALogP -0.07, HBA 2, HBD 0, PSA 37.38, QED 0.46
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GJNDXQBALKCYSZ-RYUDHWBXSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Inhibition constant (Ki) for human intestinal peptide carrier
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 264.32, ALogP 0.78, HBA 3, HBD 3, PSA 92.42, QED 0.71
Compound (SMILES): NCCCNC(=O)[C@H](CNCc1c[nH]c2ccccc12)NCc1ccc2ccccc2c1
InChIKey: LEUXVEFDUIWOPN-VWLOTQADSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Tested for its binding affinity towards human recombinant Melanocortin 5 receptor by using radioligand binding assay
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 429.57, ALogP 3.03, HBA 4, HBD 5, PSA 94.97, QED 0.24
Compound (SMILES): NCCNC(=O)[C@H](CNCc1ccc2ccccc2c1)NCc1ccc2ccccc2c1
InChIKey: QZPYDAAHESFSIR-SANMLTNESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Tested for its binding affinity towards human recombinant Melanocortin 5 receptor by using radioligand binding assay
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 426.56, ALogP 3.32, HBA 4, HBD 4, PSA 79.18, QED 0.31
Compound (SMILES): CC1=NN(CCOc2ccc3ccccc3c2)C(=O)C1
InChIKey: ISBUYSPRIJRBKX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in rat RBL-1 cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 268.32, ALogP 2.83, HBA 3, HBD 0, PSA 41.9, QED 0.86