lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1
InChIKey: IRHVKGPETODEAT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro EC50 tested on HEK293 cells co-transfected with human Dopamine receptor D4.4 using FLIPR assay
Measurement: EC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 292.39, ALogP 2.89, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): CCc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)COCC(C)C)cc1F
InChIKey: BAECZQGANVQWAS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of rabbit aorta membrane
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 665.79, ALogP 5.16, HBA 8, HBD 2, PSA 139.7, QED 0.21
Compound (SMILES): CCc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: QFAHRFZHXJVCDW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of rabbit aorta membrane
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 665.79, ALogP 6.15, HBA 8, HBD 2, PSA 139.7, QED 0.2
Compound (SMILES): O=C(O)Cc1ccc2c(c1O)CCc1ccccc1C2=O
InChIKey: PQOQARPAPRNBTE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of rabbit lens aldose reductase.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 282.3, ALogP 2.35, HBA 3, HBD 2, PSA 74.6, QED 0.89
Compound (SMILES): O=C(O)Cc1ccc2c(c1)CCc1cc(O)ccc1C2=O
InChIKey: PMYWSIVSGUUPHH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of rabbit lens aldose reductase.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 282.29, ALogP 2.35, HBA 3, HBD 2, PSA 74.6, QED 0.89
Compound (SMILES): O=C(O)Cc1ccc2c(c1)SCc1ccccc1C2=O
InChIKey: KLIVRBFRQSOGQI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of rabbit lens aldose reductase.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 284.34, ALogP 3.15, HBA 3, HBD 1, PSA 54.37, QED 0.92
Compound (SMILES): COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)cc1
InChIKey: RJCJVIFSIXKSAH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by radiometric assay
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): CCCn1c(=O)c2c(nc(C/C=C/c3ccccc3)n2C)n(CCC)c1=O
InChIKey: AFJGZAMGBLWZAS-FMIVXFBMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor from guinea pig forebrain membranes, using N6-[3H]cyclohexyladenosine as radioligand.
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 366.47, ALogP 2.97, HBA 6, HBD 0, PSA 61.82, QED 0.65
Compound (SMILES): COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(OC)c1OC
InChIKey: PJRWXHDCKWSIRU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.32, ALogP 3.19, HBA 6, HBD 1, PSA 78.13, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCCc2ccccc2)CC(=O)O)cc1
InChIKey: CXBAZJDTLXTASG-VPUSJEBWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the Gelatinase-A enzyme was determined from purified NSO cells.
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 571.74, ALogP 3.56, HBA 5, HBD 4, PSA 155.66, QED 0.26
Compound (SMILES): CCc1nc2ccc(NC(=O)N3CCOCC3)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: HYXATKXFYHEOJR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of rabbit aorta membrane
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 679.77, ALogP 5.14, HBA 9, HBD 2, PSA 148.93, QED 0.23
Compound (SMILES): CCNC(=O)Nc1ccc2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4F)cc3F)c(=O)c2c1
InChIKey: PDKBQXLATJDSCB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of rabbit aorta membrane
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 645.69, ALogP 5.21, HBA 7, HBD 3, PSA 139.26, QED 0.2
Compound (SMILES): CCc1ccc(C(=O)NS(=O)(=O)c2ccccc2-c2ccc(Cn3c(CC)nc4ccc(NC(=O)NC(C)C)cc4c3=O)c(F)c2)c(F)c1
InChIKey: FRKWBPZUTQTJCZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of rabbit aorta membrane
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 687.77, ALogP 6.16, HBA 7, HBD 3, PSA 139.26, QED 0.16
Compound (SMILES): N#CC(C#N)=C(N)/C(C#N)=C/c1cc(O)c(O)c(Br)c1
InChIKey: RMDQRGMZCBNAHG-UNXLUWIOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration of EGF dependent autophosphorylation of epidermal growth factor receptor kinase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 331.13, ALogP 2.03, HBA 6, HBD 3, PSA 137.85, QED 0.43
Compound (SMILES): N#C/C(=C/c1cc(O)ccc1O)C(=O)O
InChIKey: OKYSKNYGOHCCIR-CLTKARDFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration of EGF dependent autophosphorylation of epidermal growth factor receptor kinase
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 205.17, ALogP 1.09, HBA 4, HBD 3, PSA 101.55, QED 0.38
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=C(C#N)C#N)cc(O)c1O
InChIKey: CFTKDBCVQAYOLY-XNWCZRBMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration of EGF dependent autophosphorylation of epidermal growth factor receptor kinase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 282.26, ALogP 1.27, HBA 7, HBD 3, PSA 147.08, QED 0.43
Compound (SMILES): N#CC(C#N)=C(N)/C(C#N)=C/c1ccc(O)c([N+](=O)[O-])c1
InChIKey: XKJYDUQDEQHXKJ-YCRREMRBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration of EGF dependent autophosphorylation of epidermal growth factor receptor kinase
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 281.23, ALogP 1.47, HBA 7, HBD 2, PSA 160.76, QED 0.37
Compound (SMILES): Cc1cccc(N2CNC(=O)C23CCN(C2Cc4cccc5cccc2c45)CC3)c1
InChIKey: OYPFPMBBUXREEU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-orphanin FQ from human OrphaninFQ (hOFQ) receptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 397.52, ALogP 4.17, HBA 3, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3ccc(Cl)c(Cl)c3)n2C)n(CCC)c1=O
InChIKey: WOXJOXRVIYCHIO-VQHVLOKHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor from guinea pig forebrain membranes, using N6-[3H]cyclohexyladenosine as radioligand.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 421.33, ALogP 4.19, HBA 6, HBD 0, PSA 61.82, QED 0.6
Compound (SMILES): CCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: UJVWAHYAKCSETP-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant evaluated for the inhibition of human CA I (Carbonic anhydrase I)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 592.75, ALogP 4.55, HBA 7, HBD 2, PSA 135.99, QED 0.24
Compound (SMILES): CCCn1c(=O)c2c(nc(/C(C)=C/c3ccccc3)n2C)n(CCC)c1=O
InChIKey: COSOPUIFIBWWGN-CCEZHUSRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor from guinea pig forebrain membranes, using N6-[3H]cyclohexyladenosine as radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.47, ALogP 3.28, HBA 6, HBD 0, PSA 61.82, QED 0.67
Compound (SMILES): COc1cc(/C=C(\C)[N+](=O)[O-])ccc1OS(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: DTTGVLOBAUUKMP-PKNBQFBNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the epidermal growth factor receptor expressed in A431 cell line
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 393.37, ALogP 2.8, HBA 7, HBD 1, PSA 133.04, QED 0.43
Compound (SMILES): CCCCCCCN(C)C(=N)N/N=C/c1c[nH]c2ccc(O)cc12
InChIKey: BCUWYGBYMHYDRM-FYJGNVAPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity against 5-hydroxytryptamine 1A receptor in pig cortex using [3H]8-OH-DPAT
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 329.45, ALogP 3.63, HBA 3, HBD 4, PSA 87.5, QED 0.26
Compound (SMILES): COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1C
InChIKey: QXJMWAGIFVRLTO-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MDCK cells using Hoechst 33342 staining
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(N)c2c1
InChIKey: IHHSSHCBRVYGJX-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: The competitive inhibitory activity against trypanothione reductase was evaluated from Lineweaver Burk plots
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 258.71, ALogP 3.63, HBA 3, HBD 1, PSA 48.14, QED 0.68
Compound (SMILES): C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(n3ccnn3)=CCC12
InChIKey: YIWNIULQOQYDHI-CEJNIXRPSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular microsomal Cytochrome P450 17A1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 337.47, ALogP 4.26, HBA 4, HBD 0, PSA 47.78, QED 0.77
Compound (SMILES): C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(n3ccnc3)=CCC12
InChIKey: JBDFGDJIQMKOLL-QGSFHLTQSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular microsomal Cytochrome P450 17A1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 336.48, ALogP 4.87, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): c1ccc2[nH]c(CN3CCN(c4ccncc4)CC3)nc2c1
InChIKey: IOVSOSRGNAMCTP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 2.28, HBA 4, HBD 1, PSA 48.05, QED 0.8
Compound (SMILES): Clc1ccccc1N1CCN(Cc2nc3ccccc3[nH]2)CC1
InChIKey: ATPCXZFSRSVMMW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro EC50 tested on HEK293 cells co-transfected with human Dopamine receptor D4.4 using FLIPR assay
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 326.83, ALogP 3.54, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): O=C1NCCCN1C1OC[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: NVRYHNNOILWLET-JXMHAVLCSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Mus musculus
UniProt: P56389
Assay: Compound was tested in vivo for its ability to inhibit mouse kidney cytidine deaminase (CDA)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 232.24, ALogP -2.16, HBA 5, HBD 4, PSA 102.26, QED 0.41
Compound (SMILES): CCC(Cc1ccccc1)N(C)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: BVLBVQUFUDMCEW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity tested against Human Neuropeptide Y5 Receptor.
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 374.48, ALogP 5.96, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(n2c(=O)n(C)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: QBQWUWIDZFTTLW-KTPANICASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 691.49, ALogP 7.54, HBA 7, HBD 0, PSA 72.07, QED 0.13
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: ZZFJEAWXKJAJIS-AASALYGKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 677.46, ALogP 7.94, HBA 7, HBD 1, PSA 83.19, QED 0.14
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(CC(=O)OCc3ccccc3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: VMUJISIYYNPJBE-RDBHFRHXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 791.6, ALogP 7.88, HBA 7, HBD 0, PSA 94.99, QED 0.09
Compound (SMILES): c1ccc2c(-c3cc4[nH]ccnc-4n3)cccc2c1
InChIKey: WNEIHLRDSVCQFB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 245.29, ALogP 3.73, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): C[C@@H]([C@H](O)c1ccccc1)N(C)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: QGKGFNHGECNPEI-JTSKRJEESA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity tested against Human Neuropeptide Y5 Receptor.
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 376.46, ALogP 5.06, HBA 3, HBD 2, PSA 61.8, QED 0.63
Compound (SMILES): O=c1[nH]c2cc(Cl)cc(Cl)c2c(=O)n1O
InChIKey: MVMRFDFKPNDLQJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 247.04, ALogP 1.23, HBA 4, HBD 2, PSA 75.09, QED 0.69
Compound (SMILES): O=C(N[C@@H]1CSCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: VBBJIIXIIXRQOK-XMSQKQJNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory concentration against recombinant human Protein kinase C alpha isozyme
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 567.57, ALogP 3.29, HBA 10, HBD 6, PSA 190.69, QED 0.18
Compound (SMILES): O=C(N[C@H]1CNCCC[C@@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-AVRDEDQJSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory concentration against recombinant human Protein kinase C alpha isozyme
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCO[C@@H](O)[C@@H]1Cc1ccccc1
InChIKey: YDNOFGWPYHDALS-QZNHQXDQSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Tested for inhibitory activity against calpain.
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 426.51, ALogP 2.73, HBA 5, HBD 2, PSA 88.1, QED 0.71
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)O
InChIKey: CJMWBHLWSMKFSM-XVNBXDOJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration of EGF dependent autophosphorylation of epidermal growth factor receptor kinase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 205.17, ALogP 1.09, HBA 4, HBD 3, PSA 101.55, QED 0.38
Compound (SMILES): N#CC(C#N)=Cc1ccc(O)cc1
InChIKey: FNCOVSWSZZVFBQ-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 1829 nM (pChEMBL 5.739999771118164)
Descriptors: MW 170.17, ALogP 1.82, HBA 3, HBD 1, PSA 67.81, QED 0.65
Compound (SMILES): CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: RGOVYLWUIBMPGK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 293.41, ALogP 3.77, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): N#CC(C#N)=Cc1ccc(N2CCOCC2)cc1
InChIKey: CHKTYKSOGLZPFK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 239.28, ALogP 1.95, HBA 4, HBD 0, PSA 60.05, QED 0.74
Compound (SMILES): Oc1nc2cccc(N3CCN(Cc4cccc(-c5cccs5)c4)CC3)c2o1
InChIKey: OGTUTKKBESFZFI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 determined using [3H]spiperone
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 391.5, ALogP 4.58, HBA 6, HBD 1, PSA 52.74, QED 0.55
Compound (SMILES): c1ccc(-c2cccc(CN3CCN(c4cccc5c4OCCN5)CC3)c2)cc1
InChIKey: FNEYDYBEZUNJRD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 determined using [3H]spiperone
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 385.51, ALogP 4.48, HBA 4, HBD 1, PSA 27.74, QED 0.72
Compound (SMILES): O=C1COc2c(cccc2N2CCN(Cc3cccc(-c4ccccc4)c3)CC2)N1
InChIKey: FMEYZGBIOSKJJC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 determined using [3H]spiperone
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 399.49, ALogP 4.01, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): c1ccc(-c2cccc(CN3CCN(c4cccc5c4CCCN5)CC3)c2)cc1
InChIKey: FJDXZJPLGPQEMF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 determined using [3H]spiperone
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 383.54, ALogP 5.03, HBA 3, HBD 1, PSA 18.51, QED 0.68
Compound (SMILES): c1ccc(-c2cccc(CN3CCN(c4cccc5c4OCO5)CC3)c2)cc1
InChIKey: SDVHBQOFRVWVQH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 determined using [3H]spiperone
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 372.47, ALogP 4.4, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): C[C@H](Cc1ccccc1)N(C)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: JGPZDCPWUMWMJI-GOSISDBHSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity tested against Human Neuropeptide Y5 Receptor.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 360.46, ALogP 5.57, HBA 2, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(n2c(=O)n(CC(=O)O)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: FRDDXKUSVLZWRL-BERJDBMDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 735.5, ALogP 7.09, HBA 8, HBD 1, PSA 109.37, QED 0.12
Compound (SMILES): C[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: QGKGFNHGECNPEI-VGOFRKELSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity tested against Human Neuropeptide Y5 Receptor.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 376.46, ALogP 5.06, HBA 3, HBD 2, PSA 61.8, QED 0.63
Compound (SMILES): N#Cc1ccc(-c2cc3[nH]ccnc-3n2)cc1
InChIKey: PPGCPKFMJCJVLW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 220.24, ALogP 2.45, HBA 3, HBD 1, PSA 65.36, QED 0.68
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(C(=O)Nc2ccc(F)cc2F)c2ccccc2)n1
InChIKey: SHWVSJMDDYMIGI-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 of liver microsomes isolated from cholesterol-fed rats.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 483.61, ALogP 6.64, HBA 5, HBD 1, PSA 72.7, QED 0.25
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cccc(F)c1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: JVSRYBVSQFIXMI-YTCPBCGMSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue coagulation factor VII
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 707.85, ALogP 2.67, HBA 8, HBD 6, PSA 196.23, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: RMBZABLUXSWSNA-HZFUHODCSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue coagulation factor VII
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 690.85, ALogP 1.93, HBA 9, HBD 6, PSA 209.12, QED 0.04
Compound (SMILES): NCC12CCC(CNC(=O)N3CCN(C(=O)O[C@H]4CCC[C@@H](OC(=O)N5CCN(C(=O)NCC67CCC(CN)(CC6)CC7)CC5)CCC4)CC3)(CC1)CC2
InChIKey: KDLUBAQRBALVKK-JGWSENMVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated for its inhibitory potency against trypsin
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 757.03, ALogP 4.6, HBA 8, HBD 4, PSA 175.8, QED 0.28
Compound (SMILES): Cc1ccc(-c2cc3[nH]ccnc-3n2)cc1
InChIKey: OXVPDXDXJDTABB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 209.25, ALogP 2.88, HBA 2, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): FC(F)(F)c1ccc(-c2cc3[nH]ccnc-3n2)cc1
InChIKey: JJXSCUFQCHXBGF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 263.22, ALogP 3.6, HBA 2, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): Brc1ccc(-c2cc3[nH]ccnc-3n2)cc1
InChIKey: QUYZXFAYZBOYMO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or expressed in and purified from insect Sf9 cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 274.12, ALogP 3.34, HBA 2, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): CCCCCCCCNC(=O)Cc1ccc(O)c(OC)c1
InChIKey: RRCXCIBDXPXSRA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 848 nM (pChEMBL 6.070000171661377)
Descriptors: MW 293.41, ALogP 3.42, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): CCOc1ccccc1-c1cccc2c1N1CCNCCC1C2
InChIKey: XFFVNHMBLAXNOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand.
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 308.43, ALogP 3.48, HBA 3, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): CCOc1ccccc1-c1cc(Cl)cc2cc3n(c12)CCNCC3
InChIKey: IKEIMNUIPZGNAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand.
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 340.85, ALogP 4.51, HBA 3, HBD 1, PSA 26.19, QED 0.76
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(N)=S
InChIKey: ZGHQGWOETPXKLY-XVNBXDOJSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 220.25, ALogP 1.29, HBA 4, HBD 3, PSA 90.27, QED 0.3
Compound (SMILES): Clc1ccccc1N1CCN(Cc2nc3ccc[nH]c-3n2)CC1
InChIKey: SVZAUKNERKCTTC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Effective concentration against human Dopamine receptor D4
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.82, ALogP 2.89, HBA 4, HBD 1, PSA 48.05, QED 0.8
Compound (SMILES): Oc1nc2cccc(N3CCN(Cc4ccc(O)c(-c5ccccc5)c4)CC3)c2o1
InChIKey: AIPVMDNBQLPSHM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 determined using [3H]spiperone
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 401.47, ALogP 4.23, HBA 6, HBD 2, PSA 72.97, QED 0.53
Compound (SMILES): COc1cccc(-c2cccc(CN3CCN(c4cccc5nc(O)oc45)CC3)c2)c1
InChIKey: NLSPQUQPIZRWLB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 determined using [3H]spiperone
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 415.49, ALogP 4.53, HBA 6, HBD 1, PSA 61.97, QED 0.52
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccc(N(C)C)cc2)n1
InChIKey: NUVQWGBGKZMVLP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 of liver microsomes isolated from cholesterol-fed rats.
Measurement: IC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 580.77, ALogP 6.46, HBA 9, HBD 1, PSA 103.63, QED 0.16
Compound (SMILES): Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)Nc3cccc(C(=O)NC(CCC(=O)O)C(=O)O)c3)cc21
InChIKey: JBIDASYEQDZRTN-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease in the presence of Zn2+.
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 597.59, ALogP 2.44, HBA 8, HBD 6, PSA 222.39, QED 0.13
Compound (SMILES): CN1CC2C(CC[C@@]3(C)C2CC[C@@H]3C(=O)NC(c2ccccc2)c2ccccc2)[C@@]2(C)CCC(=O)C=C12
InChIKey: ZZTHGPFXLVWJQY-TZSNOKOGSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 496.7, ALogP 6.15, HBA 3, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NN(c1ccccc1)c1ccccc1
InChIKey: MQOUPVQZLSJCNN-WFMYQEPWSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human 5-alpha reductase-1 at a concentration of 5 microL after pre-incubation for 10 minutes
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 483.66, ALogP 5.77, HBA 4, HBD 2, PSA 61.44, QED 0.54
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)N1CCCCC1
InChIKey: BYQVVFSIVTYXEA-DCRVZYSOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 384.56, ALogP 3.91, HBA 3, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): CCCCc1cc(/C=C(\C#N)C(N)=O)cc(CCCC)c1O
InChIKey: YUYOFMZOXGUDOD-LFIBNONCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration of EGF dependent autophosphorylation of epidermal growth factor receptor kinase
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 300.4, ALogP 3.47, HBA 3, HBD 2, PSA 87.11, QED 0.57
Compound (SMILES): N#C/C(=C\c1ccc(O)cc1)C(=O)O
InChIKey: AFVLVVWMAFSXCK-VMPITWQZSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 transport activity in human A549 cells using 3-BP as substrate assessed as reduction in intracellular 3-BP level by measuring increase in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 87.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 189.17, ALogP 1.38, HBA 3, HBD 2, PSA 81.32, QED 0.54
Compound (SMILES): CO/N=C(\CN(CCF)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(n2c(=O)n(CC(=O)O)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: QQEUFCBFNCEBTH-UVIULGBXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 767.51, ALogP 7.43, HBA 8, HBD 1, PSA 109.37, QED 0.11
Compound (SMILES): CCN(C/C(=N\OC)[C@H](CCN1CCC(n2c(=O)n(CC(=O)O)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: DMPBNZKYHOVYRU-HSMZZXILSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 749.52, ALogP 7.48, HBA 8, HBD 1, PSA 109.37, QED 0.11
Compound (SMILES): CNC(=O)C1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: SIXGXRZCYDCNFL-XWHHLFAASA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory concentration against recombinant human Protein kinase C alpha isozyme
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 578.53, ALogP 1.92, HBA 10, HBD 7, PSA 219.79, QED 0.15
Compound (SMILES): Fc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1
InChIKey: RRXFCJOMSDWWCA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displacement.
Measurement: Ki = 79.6 nM (pChEMBL 7.099999904632568)
Descriptors: MW 310.38, ALogP 3.02, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): COc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1
InChIKey: PLZGMXJBKUDIRE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displacement.
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 322.41, ALogP 2.89, HBA 4, HBD 1, PSA 44.39, QED 0.8
Compound (SMILES): Oc1nc2cccc(N3CCN(Cc4cccc(-c5cccc(Cl)c5)c4)CC3)c2o1
InChIKey: UCRCPOHUGHGPRU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 determined using [3H]spiperone
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 419.91, ALogP 5.18, HBA 5, HBD 1, PSA 52.74, QED 0.49
Compound (SMILES): Oc1nc2cccc(N3CCN(Cc4cccc(-c5ccc(F)cc5)c4)CC3)c2o1
InChIKey: PVVDKVCBIPGTQT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 determined using [3H]spiperone
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 403.46, ALogP 4.66, HBA 5, HBD 1, PSA 52.74, QED 0.54
Compound (SMILES): Cn1c(=O)/c(=C/c2ccc(OCCCc3cccnc3)cc2)[nH]c(=O)/c1=C/c1ccccc1
InChIKey: SYZMPSPEIFFRFN-FXKBRRNPSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration required against Plasminogen activator inhibitor 1.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 439.52, ALogP 2.14, HBA 5, HBD 1, PSA 76.98, QED 0.45
Compound (SMILES): O=C(Nc1ccc(/C=C2\NC(=O)c3ccccc3C2=O)cc1)c1cccs1
InChIKey: PJXJLXYMOVAMDR-ATVHPVEESA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration required against Plasminogen activator inhibitor 1.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 374.42, ALogP 3.97, HBA 4, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): CC(C)(C)N(O)C(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: HIARXWRAPWIDSO-UBCBZESQSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 388.55, ALogP 3.92, HBA 4, HBD 2, PSA 69.64, QED 0.53
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CC(=O)NCCCCCC(=O)OC)NC(=O)[C@H]([C@H](O)Cc2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: IATDXVTUWMVOAY-BFMPHEQCSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1161.4
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CC(=N)S)NC(=O)[C@H]([C@H](O)Cc2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: XQVXYDFPILHABE-IQTRWBIESA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1049.3
Compound (SMILES): O=C(O)Cc1ccc2c(=O)c3ccccc3ccc2c1
InChIKey: XUSWEPAQYWTNKX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of rabbit lens aldose reductase.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 264.28, ALogP 2.98, HBA 2, HBD 1, PSA 54.37, QED 0.77
Compound (SMILES): N#Cc1ccccc1-c1cccc(CN2CCN(c3cccc4nc(O)oc34)CC2)c1
InChIKey: LDAVXMLOCRPMGX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 determined using [3H]spiperone
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 410.48, ALogP 4.39, HBA 6, HBD 1, PSA 76.53, QED 0.54
Compound (SMILES): c1ccc(-c2cccc(CN3CCN(c4cccc5c4OCCO5)CC3)c2)cc1
InChIKey: XVRGSHVTZMJIAN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 determined using [3H]spiperone
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 386.5, ALogP 4.45, HBA 4, HBD 0, PSA 24.94, QED 0.66
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3nccn3)=CCC12
InChIKey: DQFSOCQBGGWYNF-KJBVPOJVSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escherichia coli or P450c17-LNCaP cells as the enzyme source.
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 339.48, ALogP 4.05, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): N#Cc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIKey: ILCZWQUJENBNHZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 301.31, ALogP 3.06, HBA 5, HBD 0, PSA 71.82, QED 0.53
Compound (SMILES): O=c1c2ccccc2oc2c(Br)ccc(Cn3ccnc3)c12
InChIKey: FSWPWGQUEZXZFV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 355.19, ALogP 3.95, HBA 4, HBD 0, PSA 48.03, QED 0.51
Compound (SMILES): Oc1nc(-c2ccccc2)c(O)c2ccccc12
InChIKey: BDXPHBBJPXHDAF-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration required against Plasminogen activator inhibitor 1.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 237.26, ALogP 3.31, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): Oc1nc(-c2ccc(Cl)cc2)c(O)c2ccccc12
InChIKey: YBLIXQJWCCVYDY-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration required against Plasminogen activator inhibitor 1.
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 271.7, ALogP 3.97, HBA 3, HBD 2, PSA 53.35, QED 0.7
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)OCC34CC5CC(C3)CC(COC(=O)N3CCN(C(=O)NCc6ccc(NC(=N)N)cc6)CC3)(C5)C4)CC2)cc1
InChIKey: ANCMGNKVWBLMLM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated for its inhibitory potency against trypsin
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 800.97, ALogP 3.51, HBA 8, HBD 8, PSA 247.56, QED 0.13
Compound (SMILES): N=C(N)c1ccc(CCC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)CCc5ccc(C(=N)N)cc5)CC4)CCC3)CC2)cc1
InChIKey: SZSTYZLOARLHRK-MEKGRNQZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated for its inhibitory potency against trypsin
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 716.88, ALogP 3.47, HBA 8, HBD 4, PSA 199.44, QED 0.21
Compound (SMILES): N=C(N)c1ccc(CC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)Cc5ccc(C(=N)N)cc5)CC4)CCC3)CC2)cc1
InChIKey: MGVGXPSFFJZQMX-RNPORBBMSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated for its inhibitory potency against trypsin
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 688.83, ALogP 2.69, HBA 8, HBD 4, PSA 199.44, QED 0.24
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(=O)O)C(C)C
InChIKey: OCOBCNSCMQEORE-WZEWUOQTSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity towards IL-1 beta converting enzyme (ICE)
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 744.32, ALogP 0.45, HBA 7, HBD 6, PSA 191, QED 0.12
Compound (SMILES): Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: PEXFKSJDXSBOLP-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 500.41, ALogP 0.5, HBA 7, HBD 6, PSA 213.52, QED 0.19
Compound (SMILES): N#CC(C#N)=Cc1cc(O)c(O)c(O)c1
InChIKey: YZOFLYUAQDJWKV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 202.17, ALogP 1.23, HBA 5, HBD 3, PSA 108.27, QED 0.47
Compound (SMILES): COc1cc(C=C(C#N)C#N)cc(O)c1O
InChIKey: DWZFIFZYMHNRRV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 216.2, ALogP 1.54, HBA 5, HBD 2, PSA 97.27, QED 0.58
Compound (SMILES): N#Cc1cccc(-c2cccc(CN3CCN(c4cccc5nc(O)oc45)CC3)c2)c1
InChIKey: QVMGHXPGUROPFY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 determined using [3H]spiperone
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 410.48, ALogP 4.39, HBA 6, HBD 1, PSA 76.53, QED 0.54
Compound (SMILES): CCCCCCCCCCc1ccc(Nc2cc(O)nc(O)n2)cc1
InChIKey: OLXPBVQHJQBLNP-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: P13051
Assay: Inhibitory potency against HSV-1 Uracil-DNA glycosylase
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 343.47, ALogP 5.31, HBA 5, HBD 3, PSA 78.27, QED 0.48
Compound (SMILES): CCCn1c(=O)c2nc(/C=C/c3ccc(Cl)cc3)[nH]c2n(CCC)c1=O
InChIKey: OYLUZVGMCUONPJ-JXMROGBWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor from guinea pig forebrain membranes, using N6-[3H]cyclohexyladenosine as radioligand.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 372.86, ALogP 3.53, HBA 5, HBD 1, PSA 72.68, QED 0.72
Compound (SMILES): CS(=O)(=O)C1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: DKOCZDDCSUQYTF-AGVRXMCOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory concentration against recombinant human Protein kinase C alpha isozyme
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 599.57, ALogP 1.97, HBA 11, HBD 6, PSA 224.83, QED 0.16
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(C(C)C)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: NBJOVNZRQQUMDG-GANGTWLCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 685.52, ALogP 7.55, HBA 5, HBD 0, PSA 68.69, QED 0.18
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(N3CCOCC3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: KSZGGGOZKNJLSY-RBUJZUCOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 728.55, ALogP 6.39, HBA 7, HBD 0, PSA 81.16, QED 0.2
Compound (SMILES): CCCCCCCCc1ccc(Nc2cc(=O)[nH]c(=O)n2CCOC)cc1
InChIKey: ACNRTHBCFZXSKK-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: P13051
Assay: Inhibitory potency against HSV-1 Uracil-DNA glycosylase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 373.5, ALogP 3.83, HBA 5, HBD 2, PSA 76.12, QED 0.55
Compound (SMILES): C=CCOc1ccc2ccc(=O)oc2c1
InChIKey: KWNHWLBNDYLDEC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 72900 nM (pChEMBL 4.139999866485596)
Descriptors: MW 202.21, ALogP 2.36, HBA 3, HBD 0, PSA 39.44, QED 0.57
Compound (SMILES): CCCCCCCCn1nnc(C(C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)n1
InChIKey: FATLYHZGGUIAQA-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 of liver microsomes isolated from cholesterol-fed rats.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 481.6, ALogP 4.83, HBA 8, HBD 1, PSA 100.39, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1nc(O)c2ccccc2c1O
InChIKey: NESHEFIBBOVGGR-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration required against Plasminogen activator inhibitor 1.
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 314.73, ALogP 3.55, HBA 4, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): CCCCCCCCCCCCn1nnc(CCC(=O)Nc2c(OC)cc(OC)cc2OC)n1
InChIKey: XKWHBQPPZWJOQR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 of liver microsomes isolated from cholesterol-fed rats.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 475.63, ALogP 5.19, HBA 8, HBD 1, PSA 100.39, QED 0.3
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)OCc2cccc(N)c2)CCCCC1)C(N)=O
InChIKey: XWNQRYAPQUFUMS-VXKWHMMOSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2-SH2 domain binding to phospho-EGF receptor intracellular C-terminal domain
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 648.61, ALogP 0.24, HBA 9, HBD 8, PSA 275.49, QED 0.1
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc(O)c2ccccc2c1O
InChIKey: RTSHMNHVBUEJRR-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration required against Plasminogen activator inhibitor 1.
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 416.28, ALogP 4.94, HBA 4, HBD 3, PSA 82.45, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)c1nc(O)c2ccccc2c1O
InChIKey: KUJKDBMUVLYLKC-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration required against Plasminogen activator inhibitor 1.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 456.38, ALogP 5.59, HBA 6, HBD 3, PSA 100.91, QED 0.36