lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC)c(N(C)Cc2coc3nc(N)nc(N)c23)c1
InChIKey: VQKKJBBJXLPRIS-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase from Toxoplasma gondii
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 329.36, ALogP 2.04, HBA 8, HBD 2, PSA 112.66, QED 0.73
Compound (SMILES): COc1ccc(C)cc1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: CBEJYUZNCXVSSY-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 324.39, ALogP 2.43, HBA 7, HBD 3, PSA 111.97, QED 0.68
Compound (SMILES): COc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)c(C)c1
InChIKey: ZFJZAIOQBYYXHC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 324.39, ALogP 2.43, HBA 7, HBD 3, PSA 111.97, QED 0.68
Compound (SMILES): Cc1ccc(C)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: IWWBRNDEGOVCTK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 308.39, ALogP 2.73, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3n2)cc(C(F)(F)F)c1
InChIKey: YYDZTNXQOFTJJF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 365.32, ALogP 2.22, HBA 8, HBD 3, PSA 124.86, QED 0.64
Compound (SMILES): COc1ccc(C(F)(F)F)cc1NCc1cnc2nc(N)nc(N)c2n1
InChIKey: BDWNMSMMYMMCBU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 365.32, ALogP 2.22, HBA 8, HBD 3, PSA 124.86, QED 0.64
Compound (SMILES): O=C(O)C1CN(CCCP(=O)(O)O)CCN1
InChIKey: CUVGUPIVTLGRGI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 252.21, ALogP -1.09, HBA 4, HBD 4, PSA 110.1, QED 0.46
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)NC3CCCC3)c2=O)c1F
InChIKey: XTOLERVEHAIVDS-INIZCTEOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vivo inhibition of rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 501.55, ALogP 4.38, HBA 6, HBD 1, PSA 65.26, QED 0.5
Compound (SMILES): NC(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: WOCXQMCIOTUMJV-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 252.19, ALogP 0.42, HBA 6, HBD 1, PSA 132.38, QED 0.47
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C)NCc3ccccn3)c2=O)c1F
InChIKey: QEHGOBQYTLEROX-QGZVFWFLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vivo inhibition of rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 524.54, ALogP 4.03, HBA 7, HBD 1, PSA 78.15, QED 0.36
Compound (SMILES): Nc1nc(N)c2c(CNc3cc(Cl)ccc3Cl)coc2n1
InChIKey: OZYVFDXJXOPCJM-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase from Toxoplasma gondii
Measurement: IC50 > 47000 nM (pChEMBL 4.328000068664551)
Descriptors: MW 324.17, ALogP 3.31, HBA 6, HBD 3, PSA 102.99, QED 0.68
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)NCc3ccccc3)c2=O)c1F
InChIKey: OGZRDFCFZJLDGT-SFHVURJKSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vivo inhibition of rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 523.56, ALogP 4.64, HBA 6, HBD 1, PSA 65.26, QED 0.35
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIKey: LRANACXXEDNIGR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from pneumocystis carinii.
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 370.41, ALogP 2.14, HBA 9, HBD 3, PSA 130.43, QED 0.6
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIKey: LPEPZBJOKDYZAD-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of human transthyretin fibril formation at pH 4.4 after 72 hrs
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 281.23, ALogP 4.15, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3n2)cc(OC)c1OC
InChIKey: RYDOGGFBCPAZMS-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 357.37, ALogP 1.22, HBA 10, HBD 3, PSA 143.32, QED 0.59
Compound (SMILES): CCC(CC)N[C@@H](C)Cn1c(=O)c(-c2cccc(OC)c2F)c(C)n(Cc2c(F)cccc2F)c1=O
InChIKey: UXNZETLDJXINSZ-INIZCTEOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vivo inhibition of rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 503.57, ALogP 4.63, HBA 6, HBD 1, PSA 65.26, QED 0.44
Compound (SMILES): Nc1nc(N)c2c(CSc3ccc4ccccc4c3)coc2n1
InChIKey: YGXJSXPQWMYNEJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase from Toxoplasma gondii
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 322.39, ALogP 3.83, HBA 6, HBD 2, PSA 90.96, QED 0.56
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C)NCc3nccs3)c2=O)c1F
InChIKey: SHSXQSNMXRKMPX-OAHLLOKOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vivo inhibition of rat Gonadotropin releasing hormone receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 530.57, ALogP 4.09, HBA 8, HBD 1, PSA 78.15, QED 0.35
Compound (SMILES): Nc1nc(N)c2c(CNc3ccccc3-c3ccccc3)coc2n1
InChIKey: PAKCUGXRBKIEAD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase from Toxoplasma gondii
Measurement: IC50 = 45400 nM (pChEMBL 4.340000152587891)
Descriptors: MW 331.38, ALogP 3.67, HBA 6, HBD 3, PSA 102.99, QED 0.53
Compound (SMILES): Nc1nc(N)c2c(CNc3ccccc3Oc3ccccc3)coc2n1
InChIKey: GXOWALMMPBQPIM-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase from Toxoplasma gondii
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 347.38, ALogP 3.79, HBA 7, HBD 3, PSA 112.22, QED 0.5
Compound (SMILES): Nc1nc(N)c2cc(CNc3ccc(Cl)cc3)cnc2n1
InChIKey: LBAODZYBBOYEOK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 300.75, ALogP 2.45, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): Cc1c(CN(C)c2cccc3c2CCCC3)cnc2nc(N)nc(N)c12
InChIKey: RQBYJPVEDCXUAJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 348.45, ALogP 3.01, HBA 6, HBD 2, PSA 93.95, QED 0.76
Compound (SMILES): CCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: KEFCIQSZJXXOLO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from microsomes at 20 degree C
Measurement: Ki = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 228.27, ALogP 0.68, HBA 3, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIKey: DCOPUUMXTXDBNB-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of recombinant human COX2 expressed in baculovirus infected Sf21 cells using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV-visible spectrophotometric method
Measurement: IC50 = 10050 nM (pChEMBL 5)
Descriptors: MW 296.15, ALogP 4.36, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1
InChIKey: HRSHKKZSYXXUHX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 340.39, ALogP 2.13, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): CCn1c(/C=C/C=C2\N(C)c3ccccc3C2(C)C)[n+](CC)c2nc3ccccc3nc21.[Cl-]
InChIKey: OEWOVUKXJDRRPE-UHFFFAOYSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Scatchard analysis at concentration of the 1 uM :Apparent affinity constant (Kd) against tachykinin receptor 1
Measurement: Kd = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 424.57, ALogP 5.24, HBA 4, HBD 0, PSA 37.83, QED 0.42
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3n2)cc(OC)c1
InChIKey: PHDFEMQQXCQWCS-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 327.35, ALogP 1.21, HBA 9, HBD 3, PSA 134.09, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccccc2)cc1
InChIKey: WXGMACVQSZVIDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from microsomes at 20 degree C
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 326.4, ALogP 0.81, HBA 4, HBD 2, PSA 106.33, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: FOOYRJIJNYBGIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from microsomes at 20 degree C
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 312.37, ALogP 1.13, HBA 4, HBD 2, PSA 106.33, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: LSESMKFQZCLEEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from microsomes at 20 degree C
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 388.28, ALogP 3.01, HBA 3, HBD 3, PSA 101.29, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Nc2ccccc2)cc1
InChIKey: CQMWNAHSFVPGJL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from microsomes at 20 degree C
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 319.39, ALogP 1.7, HBA 3, HBD 3, PSA 101.29, QED 0.78
Compound (SMILES): COc1cc2nc(-c3ccccc3)cc(O)c2cc1-c1cnco1
InChIKey: HHMIBIGHTIBSRR-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 318.33, ALogP 4.27, HBA 5, HBD 1, PSA 68.38, QED 0.61
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: LYBWGROBJJXCJJ-VYIIXAMBSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Compound was evaluated for its inhibitory activity against the Caspase-7 enzyme
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 382.39, ALogP 1.44, HBA 5, HBD 3, PSA 121.8, QED 0.56
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1
InChIKey: JNUGFGAVPBYSHF-UHFFFAOYSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Binding affinity to HRAS (unknown origin) assessed as inhibition constant
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 405.89, ALogP 3.31, HBA 5, HBD 0, PSA 65.16, QED 0.65
Compound (SMILES): CCOc1ccc(OCC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: KKMWDWUZXFYKLD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 368.44, ALogP 2.91, HBA 8, HBD 3, PSA 121.2, QED 0.58
Compound (SMILES): COc1ccc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)cc1OC
InChIKey: LRGMTNWEQDFLBH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 354.41, ALogP 2.15, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)NCc3sccc3C)c2=O)c1F
InChIKey: UOSJSHOYCNDHMM-KRWDZBQOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vivo inhibition of rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 543.61, ALogP 5.01, HBA 7, HBD 1, PSA 65.26, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Nc2ccccc2)cc1
InChIKey: YCVAPBGCROQSKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from microsomes at 20 degree C
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 305.36, ALogP 1.66, HBA 3, HBD 3, PSA 101.29, QED 0.8
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc(C(C)=O)c1O
InChIKey: ZOLCKIDHVSAZBR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human PPAR gamma in SPA
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 436.96, ALogP 5.39, HBA 5, HBD 2, PSA 83.83, QED 0.28
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(-c3ccccc3)coc12
InChIKey: KAPDPGZDHUCILF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity for murine PPAR delta receptor in transcriptional activation assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 495.04, ALogP 7.89, HBA 4, HBD 1, PSA 59.67, QED 0.17
Compound (SMILES): COc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)cc1OC
InChIKey: XQDLUHGBAGRVFK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 340.39, ALogP 2.13, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): CC[C@@H](C)/C=C(\C)C[C@@H](C)C[C@@H](C)/C=C/C=C/C=C/C(=O)N[C@H](CO)C[C@@]1(O)C(=O)C=C[C@@H]2O[C@@H]21
InChIKey: KSIWZCYBCSQXTA-JPOQAJQISA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60906
Assay: Inhibitory activity against neutral sphingomyelinase (N-SMase) from bovine brain microsomes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 485.67, ALogP 4.2, HBA 5, HBD 3, PSA 99.16, QED 0.15
Compound (SMILES): CC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: PKOFBDHYTMYVGJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from microsomes at 20 degree C
Measurement: Ki = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 214.25, ALogP 0.29, HBA 3, HBD 2, PSA 89.26, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccccc2)cc1
InChIKey: AQHYGCRZCFWPCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from microsomes at 20 degree C
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 340.43, ALogP 0.85, HBA 4, HBD 2, PSA 106.33, QED 0.81
Compound (SMILES): O=C(O)Cc1cc2ccccc2nc1C(=O)O
InChIKey: IFXJDEHFADWURH-UHFFFAOYSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 231.21, ALogP 1.56, HBA 3, HBD 2, PSA 87.49, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIKey: XCGMCYYUHKUQTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from microsomes at 20 degree C
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 291.33, ALogP 1.98, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCCCC(F)(F)C(F)(F)F)cc1
InChIKey: BVZUKTHZFLQPCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from microsomes at 20 degree C
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 374.33, ALogP 3.03, HBA 3, HBD 2, PSA 89.26, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: VGYAUYNBRQPION-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from microsomes at 20 degree C
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 276.32, ALogP 1.59, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): Cc1cc(C)cc(COC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c1
InChIKey: RGUDXLHTEUZZSX-SFHVURJKSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Affinity to NK3 receptors assayed by displacement of [125I]-Bolton-Hunter labeled eledoisin radioligand
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 322.41, ALogP 3.4, HBA 3, HBD 2, PSA 68.11, QED 0.71
Compound (SMILES): Cc1cc(C)cc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1
InChIKey: BKFSYSKVGGJRTB-VWLOTQADSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Affinity to NK3 receptors assayed by displacement of [125I]-Bolton-Hunter labeled eledoisin radioligand
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 426.52, ALogP 4.87, HBA 3, HBD 2, PSA 71.19, QED 0.41
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc(C(=O)CC)c1O
InChIKey: MMUPKVYIRSGJIV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human PPAR gamma in SPA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 450.98, ALogP 5.78, HBA 5, HBD 2, PSA 83.83, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C(F)(F)F)cc1
InChIKey: KYCGMLPXHVMDAN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I
Measurement: Ki = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 268.22, ALogP 0.83, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: HYDXHEWUVUJPKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 618.26, ALogP 5.28, HBA 3, HBD 2, PSA 89.26, QED 0.37
Compound (SMILES): Cc1c(CNc2cccc3c2CCCC3)cnc2nc(N)nc(N)c12
InChIKey: SVTGPTKXKFCHJW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 334.43, ALogP 2.99, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): COc1ccc(C(F)(F)F)cc1N(C)Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: FUGFIYPWJLQXJO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 392.39, ALogP 3.16, HBA 7, HBD 2, PSA 103.18, QED 0.7
Compound (SMILES): CCOc1ccc(OCC)c(N(C)Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: ZUXUBCJQFVWMFT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 382.47, ALogP 2.93, HBA 8, HBD 2, PSA 112.41, QED 0.64
Compound (SMILES): COc1cc(OC)cc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: RDQGYDXYMFVTRP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 354.41, ALogP 2.15, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): Nc1nc(N)c2cc(CNc3cccc4ccccc34)ccc2n1
InChIKey: OIWLBXVOEQWTCG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 315.38, ALogP 3.56, HBA 5, HBD 3, PSA 89.85, QED 0.54
Compound (SMILES): COc1ccc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)c(OC)c1
InChIKey: RONZFRBULXXYSS-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 354.41, ALogP 2.15, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): COc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)c(OC)c1
InChIKey: BLXKKGXDOHABAI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii
Measurement: IC50 = 56.5 nM (pChEMBL 7.25)
Descriptors: MW 340.39, ALogP 2.13, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): CC(C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: VVHPZBGPXIXCQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from microsomes at 20 degree C
Measurement: Ki = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 242.3, ALogP 0.93, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): CCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: ZQNHPPBUHNMQIO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from microsomes at 20 degree C
Measurement: Ki = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 242.3, ALogP 1.07, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccc(Cl)cc1)c1ccccc1
InChIKey: JYTLTYKPVLVMNT-QHCPKHFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Affinity to NK3 receptors assayed by displacement of [125I]-Bolton-Hunter labeled eledoisin radioligand
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.91, ALogP 4.91, HBA 3, HBD 2, PSA 71.19, QED 0.41
Compound (SMILES): CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12
InChIKey: ISFHAYSTHMVOJR-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 261.37, ALogP 3.92, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCCC(N)=O
InChIKey: VTTYRTQVGKYUDG-VXNXHJTFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Ability to inhibit electrically induced contractions of guinea pig ileum having mu opioid receptors tested in vitro
Measurement: IC50 = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 582.71, ALogP -0.86, HBA 7, HBD 8, PSA 241.04, QED 0.07
Compound (SMILES): CCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: YSXLMBQOWQEROH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from microsomes at 20 degree C
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 270.35, ALogP 1.85, HBA 3, HBD 2, PSA 89.26, QED 0.77
Compound (SMILES): O=C(O)c1ccccc1Nc1ccccc1
InChIKey: ZWJINEZUASEZBH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 213.24, ALogP 3.13, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)O
InChIKey: QDABCLMXECRBLW-ZHAMKKIJSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for Src protein tyrosine kinase SH2 domain using surface plasmon resonance (SPR) assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 674.6, ALogP -0.48, HBA 9, HBD 9, PSA 295.06, QED 0.08
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(C(F)(F)F)noc12
InChIKey: TZBRFAASYWFUGK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human PPAR gamma in SPA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 487.93, ALogP 6.64, HBA 5, HBD 1, PSA 72.56, QED 0.26
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc(/C(CC)=N/O)c1O
InChIKey: JLVVAYSKHQLKES-NCELDCMTSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human PPAR gamma in SPA
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 466, ALogP 5.77, HBA 6, HBD 3, PSA 99.35, QED 0.12
Compound (SMILES): COc1cccc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1
InChIKey: NOEXOHLZBNPZCS-DEOSSOPVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Affinity to NK3 receptors assayed by displacement of [125I]-Bolton-Hunter labeled eledoisin radioligand
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.49, ALogP 4.26, HBA 4, HBD 2, PSA 80.42, QED 0.41
Compound (SMILES): COc1ccccc1COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1
InChIKey: QFNKNYNBWSXTJK-QHCPKHFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Affinity to NK3 receptors assayed by displacement of [125I]-Bolton-Hunter labeled eledoisin radioligand
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.49, ALogP 4.26, HBA 4, HBD 2, PSA 80.42, QED 0.41
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cccc(Cl)c1)c1ccccc1
InChIKey: CMVKWSMUPSXKPB-QHCPKHFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Affinity to NK3 receptors assayed by displacement of [125I]-Bolton-Hunter labeled eledoisin radioligand
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.91, ALogP 4.91, HBA 3, HBD 2, PSA 71.19, QED 0.41
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: KGBTVIQRHXYTRQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from microsomes at 20 degree C
Measurement: Ki = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 256.33, ALogP 1.32, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): CCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: YLGGQMUYDSKQIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from microsomes at 20 degree C
Measurement: Ki = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 256.33, ALogP 1.46, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): O=C(O)C1CCc2cc(Cn3ccnc3)sc2C1
InChIKey: YKACCXBJPNSDFC-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of platelet microsomal thromboxane A2 synthetase in rabbits
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 262.33, ALogP 2.18, HBA 4, HBD 1, PSA 55.12, QED 0.92
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(CC)coc12
InChIKey: BUVKCKNQUOBUGZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human PPAR gamma in SPA
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 447, ALogP 6.79, HBA 4, HBD 1, PSA 59.67, QED 0.26
Compound (SMILES): O=C(O)C1=Cc2sc(Cn3ccnc3)cc2CC1
InChIKey: KRBSZXUPPSXPAN-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibition of platelet microsomal thromboxane A2 synthetase in rabbits
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 260.32, ALogP 2.41, HBA 4, HBD 1, PSA 55.12, QED 0.92
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1F
InChIKey: ATYLCJOUAUSNKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant against bovine Carbonic anhydrase IV, isolated from lung microsomes
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 395.42, ALogP 0.08, HBA 8, HBD 3, PSA 161.21, QED 0.65
Compound (SMILES): OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: FBPFZTCFMRRESA-KVTDHHQDSA-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 182.17, ALogP -3.59, HBA 6, HBD 6, PSA 121.38, QED 0.26
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)OCc1cc(C)cc(C)c1
InChIKey: YJJKIQVHZFHYRR-QHCPKHFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Affinity to NK3 receptors assayed by displacement of [125I]-Bolton-Hunter labeled eledoisin radioligand
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 375.47, ALogP 4.25, HBA 3, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): O=C(O)CCc1ccccc1CC1OCOC1c1nc(C(=O)NCCc2ccc(Cl)cc2)co1
InChIKey: MWQOKLJIUWWZJC-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro inhibition against TXA2/PGH2 receptor using [3H]-SQ 29,548 as radioligand in human platelet membrane preparation
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 484.94, ALogP 3.97, HBA 6, HBD 2, PSA 110.89, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Br
InChIKey: URTDYVBTGQDEKN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant against bovine Carbonic anhydrase IV, isolated from lung microsomes
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 456.33, ALogP 0.71, HBA 8, HBD 3, PSA 161.21, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Cl
InChIKey: CRCNSYRHGVJFMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from microsomes at 20 degree C
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 411.87, ALogP 0.6, HBA 8, HBD 3, PSA 161.21, QED 0.65
Compound (SMILES): CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChIKey: DBMJMQXJHONAFJ-UHFFFAOYSA-M
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 288.38
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2O.O=C(O)/C=C\C(=O)O
InChIKey: NEEKVKZFYBQFGT-BTJKTKAUSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 214.27, ALogP 2.19, HBA 3, HBD 2, PSA 59.14, QED 0.71
Compound (SMILES): COC(=O)CC(NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF
InChIKey: DPHACENAZHGWHS-JRZJBTRGSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Compound was evaluated for its inhibitory activity against Cathepsin B
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 396.42, ALogP 1.52, HBA 6, HBD 2, PSA 110.8, QED 0.58
Compound (SMILES): COc1ccc(OC)c(NCc2ccc3nc(N)nc(N)c3c2)c1
InChIKey: TWVIRKATMIXZLX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 325.37, ALogP 2.42, HBA 7, HBD 3, PSA 108.31, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)OCc1cc(C)cc(C)c1
InChIKey: JVGLPNAFXMQTND-QHCPKHFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Affinity to NK3 receptors assayed by displacement of [125I]-Bolton-Hunter labeled eledoisin radioligand
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 375.47, ALogP 4.25, HBA 3, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](Cc1n[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: KZVGKRDRRIBLKM-SFHVURJKSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Affinity to NK3 receptors assayed by displacement of [125I]-Bolton-Hunter labeled eledoisin radioligand
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 473.37, ALogP 4.39, HBA 4, HBD 2, PSA 84.08, QED 0.41
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: MDUAYQWGTRXARJ-QHCPKHFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Affinity to NK3 receptors assayed by displacement of [125I]-Bolton-Hunter labeled eledoisin radioligand
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 466.46, ALogP 5.27, HBA 3, HBD 2, PSA 71.19, QED 0.36
Compound (SMILES): Nc1nc(N)c2cc(CNc3ccc(Cl)cc3)ccc2n1
InChIKey: YKCKYHQDMIMFPM-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 299.76, ALogP 3.06, HBA 5, HBD 3, PSA 89.85, QED 0.69
Compound (SMILES): COc1ccc(SCc2cnc3nc(N)nc(N)c3n2)cc1OC
InChIKey: KVVYXYFMGZBRSZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 344.4, ALogP 1.89, HBA 9, HBD 2, PSA 122.06, QED 0.67
Compound (SMILES): Nc1nc(N)c2c(CNc3ccc4ccccc4c3)coc2n1
InChIKey: ATJWZZKMVSFLIU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase from Toxoplasma gondii
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 305.34, ALogP 3.15, HBA 6, HBD 3, PSA 102.99, QED 0.54
Compound (SMILES): Nc1nc(N)c2c(CNc3cccc4ccccc34)coc2n1
InChIKey: WQSMNBXTJAZIED-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase from Toxoplasma gondii
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 305.34, ALogP 3.15, HBA 6, HBD 3, PSA 102.99, QED 0.54
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)O
InChIKey: WUILNKCFCLNXOK-CFBAGHHKSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WVM4
Assay: Ability to inhibit prenylated protein methyltransferase (PPMTase) in cell free systems
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 358.55, ALogP 6.9, HBA 2, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1
InChIKey: FEJVSJIALLTFRP-LJQANCHMSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards Endothelin A receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 410.43, ALogP 2.92, HBA 7, HBD 1, PSA 100, QED 0.57
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: NBXFVGDELMEKSA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 356.39, ALogP 1.83, HBA 9, HBD 3, PSA 130.43, QED 0.61
Compound (SMILES): Cc1cc(Cl)ccc1NCc1ccc2nc(N)nc(N)c2c1
InChIKey: LUAPOUXUEGCVKI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 313.79, ALogP 3.37, HBA 5, HBD 3, PSA 89.85, QED 0.69
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(CC)noc12
InChIKey: LBEYMGDIPDOUKK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human PPAR gamma in SPA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 447.98, ALogP 6.18, HBA 5, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): Cc1c(CSc2cccc(Cl)c2)cnc2nc(N)nc(N)c12
InChIKey: JULCQUSZPHPRJL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 331.83, ALogP 3.44, HBA 6, HBD 2, PSA 90.71, QED 0.71
Compound (SMILES): Nc1nc(N)c2nc(CSc3cccc(Cl)c3)cnc2n1
InChIKey: XHWJTTUZCGFEJM-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 318.79, ALogP 2.53, HBA 7, HBD 2, PSA 103.6, QED 0.71
Compound (SMILES): COc1ccc(SCc2cnc3nc(N)nc(N)c3c2C)cc1OC
InChIKey: XQDLKIMOHMTKTI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 357.44, ALogP 2.81, HBA 8, HBD 2, PSA 109.17, QED 0.67
Compound (SMILES): COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: DTQNEFOKTXXQKV-HKUYNNGSSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Antagonistic potency for NK-3 receptor was determined in vitro, using isolated rat portal vein.
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 296.41, ALogP 3.28, HBA 3, HBD 2, PSA 33.29, QED 0.89
Compound (SMILES): COc1ccc(SCc2cnc3nc(N)nc(N)c3c2C)cc1
InChIKey: YYBYCBOPPNOBID-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 327.41, ALogP 2.8, HBA 7, HBD 2, PSA 99.94, QED 0.71
Compound (SMILES): Nc1nc(N)c2nc(CCc3cccc4ccccc34)cnc2n1
InChIKey: ASMUCKGLVFZVRS-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 316.37, ALogP 2.52, HBA 6, HBD 2, PSA 103.6, QED 0.6
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3c2C)cc(C(F)(F)F)c1
InChIKey: FLPMIYWQXAHVEM-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 378.36, ALogP 3.14, HBA 7, HBD 3, PSA 111.97, QED 0.64
Compound (SMILES): Nc1nc(N)c2c(CSc3cccc4ccccc34)coc2n1
InChIKey: VOFSSRGYMNQZKV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase from rat liver
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 322.39, ALogP 3.83, HBA 6, HBD 2, PSA 90.96, QED 0.56
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(Cl)c1
InChIKey: OVMWPVYEBVFZHM-UHFFFAOYSA-N
Target: Taste receptor type 2 member 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV8
Assay: Agonist activity at human TAS2R14 transfected in HEK293T cells assessed as IP1 accumulation measured after 150 mins by IP1 accumulation assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 247.68, ALogP 3.78, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)O)c1
InChIKey: JODCQKTVDXZQEP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94759
Assay: Inhibition of human TRPM2 expressed in HEK293 cells assessed as inhibition of ADP-ribose-induced current by patch clamp electrophysiology
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 227.26, ALogP 3.44, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): Cc1ccc(SCc2cnc3nc(N)nc(N)c3n2)cc1
InChIKey: MWVFUMVQSGZZEM-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 298.38, ALogP 2.18, HBA 7, HBD 2, PSA 103.6, QED 0.71
Compound (SMILES): COc1cccc(SCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: XEXFECRCBWCTCV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 327.41, ALogP 2.8, HBA 7, HBD 2, PSA 99.94, QED 0.71
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1Cl)c1ccccc1
InChIKey: LTSSKWVSNPFEDQ-QHCPKHFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Affinity to NK3 receptors assayed by displacement of [125I]-Bolton-Hunter labeled eledoisin radioligand
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.91, ALogP 4.91, HBA 3, HBD 2, PSA 71.19, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)OCc1cc(C)cc(C)c1
InChIKey: DAPDEQPNIOMAKI-IBGZPJMESA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Affinity to NK3 receptors assayed by displacement of [125I]-Bolton-Hunter labeled eledoisin radioligand
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 394.3, ALogP 4.4, HBA 3, HBD 1, PSA 55.4, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1cc(C)cc(C)c1
InChIKey: WCYPZYJDSHNYJO-IBGZPJMESA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Affinity to NK3 receptors assayed by displacement of [125I]-Bolton-Hunter labeled eledoisin radioligand
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 325.41, ALogP 3.09, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): COc1ccc(C(F)(F)F)cc1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: XNEOAXKYJADVSI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 378.36, ALogP 3.14, HBA 7, HBD 3, PSA 111.97, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)c(F)c3)C(=O)CC2)cc1
InChIKey: GAAWMIACGLOHRF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro potency against human Prostaglandin G/H synthase 1 in U937 microsomes. 
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 364.82, ALogP 4.16, HBA 3, HBD 0, PSA 51.21, QED 0.82