lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO/N=C(/CCN1CCC(c2cccc[n+]2[O-])CC1)c1ccc(Cl)cc1
InChIKey: UXZSXFCPMYKUSL-QOCHGBHMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 46.4 nM (pChEMBL 7.329999923706055)
Descriptors: MW 373.88, ALogP 3.59, HBA 4, HBD 0, PSA 51.77, QED 0.34
Compound (SMILES): CO/N=C(/c1ccc(Cl)cc1)C(C)CN1CCN(c2ccccn2)CC1
InChIKey: RKKWMBWRDQJXBM-BSYVCWPDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]A-369508 from human recombinant D4.4 receptor expressed in HEK293 cell membrane
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 372.9, ALogP 3.54, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): Cc1onc(-c2ccc(CC(=O)O)cc2Cl)c1C(=O)NCCOc1ccc(Cl)cc1Cl
InChIKey: ZNAQLMKOHTYVPZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.74, ALogP 5.05, HBA 5, HBD 2, PSA 101.66, QED 0.43
Compound (SMILES): CCc1onc(-c2ccc(CC(=O)O)cc2Cl)c1C(=O)NCCOc1ccc(Cl)cc1Cl
InChIKey: AYBCPAUHDJRCLO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.76, ALogP 5.3, HBA 5, HBD 2, PSA 101.66, QED 0.39
Compound (SMILES): NC(=S)N/N=C1\CCS(=O)(=O)c2ccc(Br)cc21
InChIKey: XOBXSIZLGQEDSF-MDWZMJQESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 348.25, ALogP 1.16, HBA 4, HBD 2, PSA 84.55, QED 0.59
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(Br)cc1
InChIKey: CAABZCYCDPZUAN-RELWKKBWSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 403.32, ALogP 3.41, HBA 5, HBD 0, PSA 40.96, QED 0.55
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccc(Br)cc1
InChIKey: CAABZCYCDPZUAN-PYCFMQQDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 403.32, ALogP 3.41, HBA 5, HBD 0, PSA 40.96, QED 0.55
Compound (SMILES): CO/N=C(\CCN1CCCC(c2ccccn2)C1)c1ccc(Cl)cc1
InChIKey: XZPJJFLDLIWHRV-BSYVCWPDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 357.89, ALogP 4.36, HBA 4, HBD 0, PSA 37.72, QED 0.57
Compound (SMILES): CO/N=C(\CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: MBYKQBGSIZDRKG-FCDQGJHFSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 356.45, ALogP 3.17, HBA 5, HBD 0, PSA 40.96, QED 0.56
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(-c3csc(N4CCNCC4)n3)cc2)c1
InChIKey: BJXUTJHNAOJFQL-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 473.65, ALogP 4.66, HBA 6, HBD 2, PSA 81.05, QED 0.47
Compound (SMILES): CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(N4CCN(C(C)(C)C)CC4)n3)c2)c1
InChIKey: NSIRSTDMOKGKBU-HHHXNRCGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 529.75, ALogP 6.17, HBA 6, HBD 1, PSA 72.26, QED 0.35
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1cc(F)cc(F)c1
InChIKey: DWXTXKLKQKWXGL-PTGBLXJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]PIPAT from human recombinant D2L receptor expressed in HEK293 cells
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 360.41, ALogP 2.92, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): O/N=C(/CN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: VXVYHQMBVYMUCI-SILNSSARSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.36, ALogP 2.22, HBA 5, HBD 1, PSA 51.96, QED 0.53
Compound (SMILES): CO/N=C(/CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: MBYKQBGSIZDRKG-NMWGTECJSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 356.45, ALogP 3.17, HBA 5, HBD 0, PSA 40.96, QED 0.56
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)OCCOc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: FISIGJXTGDYTEM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.23, ALogP 6.12, HBA 7, HBD 0, PSA 104.7, QED 0.16
Compound (SMILES): Cc1onc(-c2ccc(CC(=O)O)cc2Cl)c1COCCOc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: AYOXOSLQDVPREQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by transactivation assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 514.84, ALogP 5.45, HBA 7, HBD 1, PSA 124.93, QED 0.21
Compound (SMILES): CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(CN4CCNCC4)n3)c2)c1
InChIKey: GGQXMEFMGFPZJK-RUZDIDTESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 487.67, ALogP 4.65, HBA 6, HBD 2, PSA 81.05, QED 0.43
Compound (SMILES): Cc1onc(-c2ccc(CC(=O)O)cc2Cl)c1C(=O)NCCOc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: HHKOUWVTKOVZSW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by transactivation assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 527.84, ALogP 4.67, HBA 7, HBD 2, PSA 144.8, QED 0.23
Compound (SMILES): CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(N4CCC(N(C)C)C4)n3)c2)c1
InChIKey: SZQZHZOCBPSZIO-FXDYGKIASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 501.7, ALogP 5.39, HBA 6, HBD 1, PSA 72.26, QED 0.4
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O
InChIKey: KDQAABAKXDWYSZ-PNYVAJAMSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 810.99, ALogP 3.99, HBA 12, HBD 3, PSA 154.1, QED 0.18
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: SQHFBAQRSSHFTD-NKFKGCMQSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 393.32, ALogP 3.95, HBA 5, HBD 0, PSA 40.96, QED 0.55
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3Cl)cn12
InChIKey: DSKANFBRGYWCHD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.79, ALogP 4.97, HBA 5, HBD 0, PSA 56.22, QED 0.52
Compound (SMILES): O=C1NC(=O)c2c1c(-c1cccc(O)c1Cl)cc1[nH]c3ccc(O)cc3c21
InChIKey: SGIFUYOWBVBJEO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 378.77, ALogP 3.94, HBA 4, HBD 4, PSA 102.42, QED 0.38
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)c(C)c1
InChIKey: JBGZQAPZRJHZNZ-FCDQGJHFSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 372.9, ALogP 3.61, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)c(C)c1
InChIKey: JBGZQAPZRJHZNZ-NMWGTECJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]PIPAT from human recombinant D2L receptor expressed in HEK293 cells
Measurement: Ki = 60.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 372.9, ALogP 3.61, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(N4CCN(C)CC4)n3)c2)c1
InChIKey: HLFQRRCBSFVYFQ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 487.67, ALogP 5, HBA 6, HBD 1, PSA 72.26, QED 0.45
Compound (SMILES): Nc1cccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)c1Cl
InChIKey: VRMZXUBTUACHFT-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 377.79, ALogP 3.81, HBA 4, HBD 4, PSA 108.21, QED 0.3
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(C)c(C)c1
InChIKey: MRMGHZXOIGVEQW-BSYVCWPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]PIPAT from human recombinant D2L receptor expressed in HEK293 cells
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 352.48, ALogP 3.26, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccc(C)c(C)c1
InChIKey: MRMGHZXOIGVEQW-ATJXCDBQSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 352.48, ALogP 3.26, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(N4CCNCC4)n3)c2)c1
InChIKey: OXTNJKCSQHCZQO-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 473.65, ALogP 4.66, HBA 6, HBD 2, PSA 81.05, QED 0.47
Compound (SMILES): COc1ccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)cc1
InChIKey: FCHSYOOWBBNHQJ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.35, ALogP 3.59, HBA 4, HBD 3, PSA 91.42, QED 0.48
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1cccnc1
InChIKey: XSMJOXYQXGOXQV-FXBPSFAMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]PIPAT from human recombinant D2L receptor expressed in HEK293 cells
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 325.42, ALogP 2.04, HBA 6, HBD 0, PSA 53.85, QED 0.6
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1C)c1ccc(Cl)cc1
InChIKey: MLMRVUPVIXISEB-FCDQGJHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]PIPAT from human recombinant D2L receptor expressed in HEK293 cells
Measurement: Ki = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 372.9, ALogP 3.69, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): O/N=C(/CCN1CCN(c2ccccn2)CC1)c1cc(F)cc(F)c1
InChIKey: NSPRGGACWOZIMQ-XLNRJJMWSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 346.38, ALogP 2.75, HBA 5, HBD 1, PSA 51.96, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OCC1CCP(O)(=S)O1
InChIKey: YZILIQNNTIKUCA-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Activity at human LPA1 receptor expressed in RH7777 cells by calcium mobilization assay
Measurement: IC50 = 941 nM (pChEMBL 6.03000020980835)
Descriptors: MW 434.62, ALogP 6.88, HBA 4, HBD 1, PSA 55.76, QED 0.14
Compound (SMILES): CO/N=C(\c1ccc(Cl)cc1)C(O)CN1CCN(c2ccccn2)CC1
InChIKey: QIVGZELWYADNGV-ZBJSNUHESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]PIPAT from human recombinant D2L receptor expressed in HEK293 cells
Measurement: Ki = 995 nM (pChEMBL 6)
Descriptors: MW 374.87, ALogP 2.27, HBA 6, HBD 1, PSA 61.19, QED 0.62
Compound (SMILES): CO/N=C(/c1ccc(Cl)cc1)C(CNOC)CN1CCN(c2ccccn2)CC1
InChIKey: AXJMLTACSVSDBA-DAFNUICNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]PIPAT from human recombinant D2L receptor expressed in HEK293 cells
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 417.94, ALogP 2.67, HBA 7, HBD 1, PSA 62.22, QED 0.5
Compound (SMILES): CSc1ccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)cc1
InChIKey: NNMNFHBCUSAJMN-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 374.42, ALogP 4.3, HBA 4, HBD 3, PSA 82.19, QED 0.36
Compound (SMILES): CC(C)(C)c1nnc2ccc(-c3ocnc3-c3cc(F)c(F)cc3F)cn12
InChIKey: VNZJNPIWZYMGAO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.35, ALogP 4.77, HBA 5, HBD 0, PSA 56.22, QED 0.48
Compound (SMILES): Cc1ccc(OCc2ccccc2)c(/C(CCN2CCN(c3ccccn3)CC2)=N/O)c1
InChIKey: SJLNUFQJFJWDEH-ZZIIXHQDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.55, ALogP 4.36, HBA 6, HBD 1, PSA 61.19, QED 0.33
Compound (SMILES): Cc1ccc(O)c(/C(CCN2CCN(c3ccccn3)CC2)=N/O)c1
InChIKey: ZWQOXMHVCXACBK-HEHNFIMWSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 340.43, ALogP 2.49, HBA 6, HBD 2, PSA 72.19, QED 0.5
Compound (SMILES): N#CCO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: LWLGSWADZDNDOB-FCDQGJHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]PIPAT from human recombinant D2L receptor expressed in HEK293 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 349.44, ALogP 2.54, HBA 6, HBD 0, PSA 64.75, QED 0.44
Compound (SMILES): N#Cc1cccnc1N1CCN(CC/C(=N\O)c2ccccc2)CC1
InChIKey: UQKXNFUEBSXDBC-RELWKKBWSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 335.41, ALogP 2.34, HBA 6, HBD 1, PSA 75.75, QED 0.52
Compound (SMILES): CCO/N=C(\CCN1CCN(c2cccc(OCC)c2)CC1)c1ccccc1
InChIKey: BAMIBTSAFTUXQX-WCWDXBQESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 381.52, ALogP 4.04, HBA 5, HBD 0, PSA 37.3, QED 0.49
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)s1
InChIKey: CRWJSQKQKOMKTJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by microplate assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 437.93, ALogP 4.2, HBA 6, HBD 3, PSA 113.08, QED 0.53
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: XGPLYCXGOOHULQ-DYTRJAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]PIPAT from human recombinant D2L receptor expressed in HEK293 cells
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 324.43, ALogP 2.64, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: XGPLYCXGOOHULQ-UZYVYHOESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 324.43, ALogP 2.64, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): N#Cc1cccnc1N1CCN(CC/C(=N/O)c2ccccc2)CC1
InChIKey: UQKXNFUEBSXDBC-PYCFMQQDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 335.41, ALogP 2.34, HBA 6, HBD 1, PSA 75.75, QED 0.52
Compound (SMILES): O/N=C(\CCN1CCN(c2ncccn2)CC1)c1ccccc1
InChIKey: IAFKZWAGOKDPOJ-CAPFRKAQSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 311.39, ALogP 1.87, HBA 6, HBD 1, PSA 64.85, QED 0.52
Compound (SMILES): O/N=C(/CCN1CCN(c2ncccn2)CC1)c1ccccc1
InChIKey: IAFKZWAGOKDPOJ-SILNSSARSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 311.39, ALogP 1.87, HBA 6, HBD 1, PSA 64.85, QED 0.52
Compound (SMILES): N#CC1=C(/N=C\c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)SC2CCCCC12
InChIKey: KIBZYGPSCVIUCQ-MYKKPKGFSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by microplate assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 412.9, ALogP 5.76, HBA 5, HBD 1, PSA 86.59, QED 0.64
Compound (SMILES): Cc1ccc(C)n1-c1ccc(C(=O)O)c(O)c1
InChIKey: WAYCNXGAKFXIKA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 231.25, ALogP 2.5, HBA 3, HBD 2, PSA 62.46, QED 0.83
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc1Br
InChIKey: KHUCIKRVCMDNPU-XFFZJAGNSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Binding affinity to Anthrax lethal factor
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 402.29, ALogP 3.13, HBA 5, HBD 1, PSA 66.84, QED 0.6
Compound (SMILES): CCO/N=C1/c2ccccc2CCC1CN1CCN(c2ccccn2)CC1
InChIKey: GBROUWJFMCAREM-ZNTNEXAZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 364.49, ALogP 3.21, HBA 5, HBD 0, PSA 40.96, QED 0.76
Compound (SMILES): CCO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: RBMOPDXMDCXDDP-ZBJSNUHESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]PIPAT from human recombinant D2L receptor expressed in HEK293 cells
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 338.46, ALogP 3.03, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): CCO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: RBMOPDXMDCXDDP-QOCHGBHMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 338.46, ALogP 3.03, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccccc1C
InChIKey: RCSRPVRMQQOAEC-QOCHGBHMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 338.46, ALogP 2.95, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1cccc(F)c1
InChIKey: GKDKMENNKYXYAC-RELWKKBWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]PIPAT from human recombinant D2L receptor expressed in HEK293 cells
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 342.42, ALogP 2.78, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): CNC[C@H](Cc1ccccc1)N(C)C[C@H](Cc1ccc(O)cc1)N(C)C[C@H](Cc1ccc(O)cc1)N(C)C
InChIKey: LLNODVNPBWSKLU-DTXPUJKBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 518.75, ALogP 3.88, HBA 6, HBD 3, PSA 62.21, QED 0.28
Compound (SMILES): CNC[C@H](Cc1ccccc1)N(C)C[C@H](Cc1ccc(O)cc1)N(C)C[C@@H](Cc1ccc(O)cc1)N(C)C
InChIKey: LLNODVNPBWSKLU-JBOQNHBVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 518.75, ALogP 3.88, HBA 6, HBD 3, PSA 62.21, QED 0.28
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C2(NC(=O)[C@H](NCC(=O)O)C3CCCCC3)Cc3ccccc3C2)cc1
InChIKey: UZAYUOPBAIRPKQ-XMMPIXPASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Competitive inhibition of human coagulation factor 10a using S-2765 as substrate
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 505.62, ALogP 1.86, HBA 5, HBD 6, PSA 157.4, QED 0.21
Compound (SMILES): Cc1ccc(C)n1-c1cccc(C(=O)O)c1
InChIKey: NJPUZFUOUGTNOV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 215.25, ALogP 2.79, HBA 2, HBD 1, PSA 42.23, QED 0.84
Compound (SMILES): O/N=C(\CCN1CCN(c2ccccn2)CC1)c1cccc(F)c1
InChIKey: YGUAEPGFSSFXID-HEHNFIMWSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 328.39, ALogP 2.61, HBA 5, HBD 1, PSA 51.96, QED 0.52
Compound (SMILES): O/N=C(\CCN1CCN(c2ccccn2)CC1)c1cccc(Cl)c1
InChIKey: UQPBKHCSINSRSE-HEHNFIMWSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 344.85, ALogP 3.13, HBA 5, HBD 1, PSA 51.96, QED 0.51
Compound (SMILES): Cc1cccc(/C(CCN2CCN(c3ccccn3)CC2)=N/O)c1
InChIKey: NHFACONALCKCDS-DYTRJAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 324.43, ALogP 2.78, HBA 5, HBD 1, PSA 51.96, QED 0.52
Compound (SMILES): CCCO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: DUJZPCQRFNSYIL-BSYVCWPDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 352.48, ALogP 3.42, HBA 5, HBD 0, PSA 40.96, QED 0.41
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1cccc(F)c1
InChIKey: GKDKMENNKYXYAC-PYCFMQQDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]PIPAT from human recombinant D2L receptor expressed in HEK293 cells
Measurement: Ki = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 342.42, ALogP 2.78, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1cccc(Cl)c1
InChIKey: RZGMDABPMIFSBV-RELWKKBWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]PIPAT from human recombinant D2L receptor expressed in HEK293 cells
Measurement: Ki = 98.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 358.87, ALogP 3.3, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(OCCN4CCN(C)CC4)c(OC)c3)n2)c(OC)c1
InChIKey: QRDWGUVCGQETNO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 672.78, ALogP 5.83, HBA 12, HBD 1, PSA 119.98, QED 0.18
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(OCCN4CCOCC4)c(OC)c3)n2)c(OC)c1
InChIKey: GWYGTWXYFRMPAH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 659.74, ALogP 5.92, HBA 12, HBD 1, PSA 125.97, QED 0.18
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCN4CCCCC4)cc3)n2)c(OC)c1
InChIKey: DPLQMNPQGDUUNM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 597.72, ALogP 7.06, HBA 9, HBD 1, PSA 98.28, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)N[C@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)c2ccccc2NC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O)C(=O)O
InChIKey: CRHBMWWUIIIARO-DSJSUDNGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 892.07, ALogP 2.44, HBA 9, HBD 9, PSA 287.33, QED 0.12
Compound (SMILES): N#Cc1cccc(/C(CCN2CCN(c3ccccn3)CC2)=N/O)c1
InChIKey: GPRBXEJIWUKAOW-RELWKKBWSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 335.41, ALogP 2.34, HBA 6, HBD 1, PSA 75.75, QED 0.52
Compound (SMILES): O/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: GRYLPWVVANAHBS-HEHNFIMWSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 328.39, ALogP 2.61, HBA 5, HBD 1, PSA 51.96, QED 0.52
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1cccc(Cl)c1
InChIKey: RZGMDABPMIFSBV-PYCFMQQDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 358.87, ALogP 3.3, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1cccc(C)c1
InChIKey: JGJKGZVAKNHAAR-ZBJSNUHESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]PIPAT from human recombinant D2L receptor expressed in HEK293 cells
Measurement: Ki = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 338.46, ALogP 2.95, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCCN4CCN(C)CC4)c(OC)c3)n2)c(OC)c1
InChIKey: YOVKYZJMWCAPJA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 656.78, ALogP 6.22, HBA 11, HBD 1, PSA 110.75, QED 0.17
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(OCCCN4CCN(C)CC4)c(OC)c3)n2)c(OC)c1
InChIKey: VSJXTUFWPAOYLC-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 686.81, ALogP 6.22, HBA 12, HBD 1, PSA 119.98, QED 0.15
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)n2)c(OC)c1
InChIKey: UPXVJAHQYQWZKZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 644.75, ALogP 6.35, HBA 10, HBD 1, PSA 101.52, QED 0.18
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)n2)c(OC)c1
InChIKey: XCEDFZFYFQZOMX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 629.73, ALogP 7.59, HBA 9, HBD 1, PSA 98.28, QED 0.16
Compound (SMILES): Cc1nn(Cc2ccccc2)c(=O)c2ncn3nc(-c4ccccc4)cc3c12
InChIKey: SGZFBLCNGYGISG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2b receptor expressed in HEK293 cells after 30 mins
Measurement: Ki = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 367.41, ALogP 3.46, HBA 6, HBD 0, PSA 65.08, QED 0.49
Compound (SMILES): CN(C)[C@@H](Cc1ccc(O)cc1)CN(C)[C@H](CNCc1ccccc1)Cc1ccc(O)cc1
InChIKey: MJDQOGYOQPSRQW-UIOOFZCWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 447.62, ALogP 3.9, HBA 5, HBD 3, PSA 58.97, QED 0.39
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)N(Cc1ccccc1)C[C@@H](N)Cc1ccc(O)cc1
InChIKey: PKWXVYYHOWGAIK-ZEQRLZLVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 419.57, ALogP 3.3, HBA 5, HBD 4, PSA 81.75, QED 0.38
Compound (SMILES): O/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1
InChIKey: RNLQMKBRFVLIFI-HEHNFIMWSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 344.85, ALogP 3.13, HBA 5, HBD 1, PSA 51.96, QED 0.51
Compound (SMILES): O/N=C(\CCN1CCN(c2ccccn2)CC1)c1cc(F)cc(F)c1
InChIKey: NSPRGGACWOZIMQ-OQKWZONESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 346.38, ALogP 2.75, HBA 5, HBD 1, PSA 51.96, QED 0.51
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1cccc(C)c1
InChIKey: JGJKGZVAKNHAAR-QOCHGBHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]PIPAT from human recombinant D2L receptor expressed in HEK293 cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 338.46, ALogP 2.95, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1cccc(C#N)c1
InChIKey: LUUFOYDIFHDVPM-FCDQGJHFSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 63.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 349.44, ALogP 2.52, HBA 6, HBD 0, PSA 64.75, QED 0.59
Compound (SMILES): N=C1S/C(=C\c2ccc(-c3ccc(O)c(C(=O)O)c3)o2)C(=O)N1c1nccs1
InChIKey: RJZWEPFYPQHKQE-PUOZGBORSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by microplate assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 413.44, ALogP 3.86, HBA 8, HBD 3, PSA 127.72, QED 0.55
Compound (SMILES): O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)/C(=N\c2nc3ccccc3s2)C1
InChIKey: WVHHDPGQZGEEGP-CYVLTUHYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by HPLC assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 416.44, ALogP 2.92, HBA 7, HBD 2, PSA 132.52, QED 0.62
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)N(Cc1ccccc1)C[C@H](Cc1ccc(O)cc1)NC
InChIKey: CBQDJCWRXKZKCZ-DQEYMECFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 1209 nM (pChEMBL 5.920000076293945)
Descriptors: MW 433.6, ALogP 3.56, HBA 5, HBD 4, PSA 67.76, QED 0.35
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)N(Cc1ccccc1)C[C@H](Cc1ccc(O)cc1)N(C)C
InChIKey: FYEYAZGONQVOOC-UIOOFZCWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 1276 nM (pChEMBL 5.889999866485596)
Descriptors: MW 447.62, ALogP 3.9, HBA 5, HBD 3, PSA 58.97, QED 0.39
Compound (SMILES): Cc1c(C(=O)O)cccc1-n1c(C)cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c1C
InChIKey: SMYYOGPOSZLIIW-LSHDLFTRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.4, ALogP 3.85, HBA 7, HBD 2, PSA 122.65, QED 0.37
Compound (SMILES): Cc1cc(C)cc(/C(CCN2CCN(c3ccccn3)CC2)=N/O)c1
InChIKey: YIDRYULBPCZKFJ-ZBJSNUHESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 45.8 nM (pChEMBL 7.340000152587891)
Descriptors: MW 338.46, ALogP 3.09, HBA 5, HBD 1, PSA 51.96, QED 0.52
Compound (SMILES): CC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C\c1ccc(C(C)C)cc1
InChIKey: UVJAUFAPWQEHBT-YVLHZVERSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by HPLC assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 382.85, ALogP 4.97, HBA 3, HBD 1, PSA 69.97, QED 0.76
Compound (SMILES): CC1=C(C#N)C(=O)NC(=O)/C1=C\c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1
InChIKey: WKDDBZZRMADIHU-ZSOIEALJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by HPLC assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 383.39, ALogP 1.47, HBA 6, HBD 2, PSA 143.26, QED 0.61
Compound (SMILES): COc1ccc(OC)c(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c1
InChIKey: KRTUJRKFKLHMBT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 568.68, ALogP 5.94, HBA 9, HBD 1, PSA 92.29, QED 0.28
Compound (SMILES): Cc1cccc(C)c1OC(=O)N(c1ccc2ccccc2c1)c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIKey: INKLMMQBCKFZMP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 558.69, ALogP 7.08, HBA 7, HBD 1, PSA 73.83, QED 0.24
Compound (SMILES): Cc1cccc(C)c1OC(=O)N(c1ccc(-c2ccccc2)cc1)c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIKey: DXMWOOBCASSUSW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 584.72, ALogP 7.59, HBA 7, HBD 1, PSA 73.83, QED 0.21
Compound (SMILES): Cc1ccc(C)n1-c1ccc(C(=O)O)cc1
InChIKey: WNZAIUIEXCYTCY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 215.25, ALogP 2.79, HBA 2, HBD 1, PSA 42.23, QED 0.84
Compound (SMILES): O/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: VRICTBBEBNNBAS-LVZFUZTISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]PIPAT from human recombinant D2L receptor expressed in HEK293 cells
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 310.4, ALogP 2.47, HBA 5, HBD 1, PSA 51.96, QED 0.52
Compound (SMILES): O/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: VRICTBBEBNNBAS-JZJYNLBNSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 310.4, ALogP 2.47, HBA 5, HBD 1, PSA 51.96, QED 0.52
Compound (SMILES): O/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1Cl
InChIKey: KBMINQNYZIHTHF-HEHNFIMWSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 344.85, ALogP 3.13, HBA 5, HBD 1, PSA 51.96, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(C)c([N+](=O)[O-])c(C)c2C#N)cc1
InChIKey: SWVOLMFAZXVBNL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 331.35, ALogP 2.62, HBA 6, HBD 0, PSA 113.96, QED 0.63
Compound (SMILES): O=C(O)c1cc(Cl)ccc1-c1ccc(/C=c2\sc3nc(=O)c4c5c(sc4n3c2=O)CCCC5)o1
InChIKey: GMZMCGWDPXYCHY-ZDLGFXPLSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by HPLC assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 510.98, ALogP 4.37, HBA 8, HBD 1, PSA 101.88, QED 0.39
Compound (SMILES): O=C(O)c1cccc(N2N=C(C(F)(F)F)/C(=C/c3ccc(-c4ccc(Br)cc4C(=O)O)o3)C2=O)c1
InChIKey: CDPPDRJSGHLYJL-YVLHZVERSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 549.26, ALogP 5.45, HBA 5, HBD 2, PSA 120.41, QED 0.41
Compound (SMILES): O=C(O)c1cc(/C=N/c2ccc(S(=O)(=O)NC3NC=CS3)cc2)c2c(c1)COCO2
InChIKey: ZOKYADHWUHIRCQ-ZVBGSRNCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by microplate assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 447.49, ALogP 2.37, HBA 8, HBD 3, PSA 126.32, QED 0.58
Compound (SMILES): O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIKey: CWGRXFKQAMAUHJ-BOPFTXTBSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by microplate assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 408.8, ALogP 3.76, HBA 4, HBD 2, PSA 99.85, QED 0.51
Compound (SMILES): Cc1ccc(C)n1-c1ccc(O)c(C(=O)O)c1
InChIKey: LBDOGIZEEBHJSE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human N-terminal His6/SUMO-tagged PKM1 expressed in Escherichia coli BL21 using PEP as substrate incubated for 30 mins in presence of ADP by spectrophotometric based LDH enzyme coupled assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 231.25, ALogP 2.5, HBA 3, HBD 2, PSA 62.46, QED 0.83
Compound (SMILES): O/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccccc1Cl
InChIKey: KBMINQNYZIHTHF-FXBPSFAMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 344.85, ALogP 3.13, HBA 5, HBD 1, PSA 51.96, QED 0.51
Compound (SMILES): Cc1ccccc1/C(CCN1CCN(c2ccccn2)CC1)=N/O
InChIKey: SEFAOKXNXNIXTJ-DYTRJAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 324.43, ALogP 2.78, HBA 5, HBD 1, PSA 51.96, QED 0.52
Compound (SMILES): Cc1ccccc1/C(CCN1CCN(c2ccccn2)CC1)=N\O
InChIKey: SEFAOKXNXNIXTJ-UZYVYHOESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 324.43, ALogP 2.78, HBA 5, HBD 1, PSA 51.96, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccco1)C(C(=O)/C=C/c1ccco1)=C1SCCCS1
InChIKey: CDXRSHKKQZISJY-CDJQDVQCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 372.47, ALogP 4.82, HBA 6, HBD 0, PSA 60.42, QED 0.41
Compound (SMILES): O=C1NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: KPJFDQSBTSOUHJ-YBEGLDIGSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by microplate assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 443.24, ALogP 4.41, HBA 4, HBD 2, PSA 99.85, QED 0.46
Compound (SMILES): CNC[C@@H](Cc1ccccc1)N(C)C[C@H](Cc1ccc(O)cc1)N(C)C[C@@H](N)Cc1ccc(O)cc1
InChIKey: YFVWOMKVZLGFTF-IARZGTGTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 490.69, ALogP 3.27, HBA 6, HBD 4, PSA 84.99, QED 0.28
Compound (SMILES): CN[C@H](CN[C@H](CN)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: FPPYRIIZLKMSNN-IRXDYDNUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 329.44, ALogP 1.39, HBA 5, HBD 5, PSA 90.54, QED 0.48
Compound (SMILES): CN(C)[C@H](CN[C@H](CN)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: USMHCZCVKSGXQI-ROUUACIJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 343.47, ALogP 1.73, HBA 5, HBD 4, PSA 81.75, QED 0.56
Compound (SMILES): Cc1cccc(C)c1OC(=O)N(c1ccccc1)c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIKey: JHOJBACWBQNOPM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 508.63, ALogP 5.93, HBA 7, HBD 1, PSA 73.83, QED 0.35
Compound (SMILES): CCO/N=C(\CCN1CCN(c2ncccc2C#N)CC1)c1ccccc1
InChIKey: FNOGQMQARYNIFF-HIXSDJFHSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 363.47, ALogP 2.91, HBA 6, HBD 0, PSA 64.75, QED 0.56
Compound (SMILES): CCO/N=C(\CCN1CCN(c2ncccc2C)CC1)c1ccccc1
InChIKey: AXYDXDSBVIECFN-BSYVCWPDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 352.48, ALogP 3.34, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): CCOC1(c2ccc(Br)cc2)SC=C(C)n2c1noc2=O
InChIKey: XCFCFGDFIJDQNG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate after 40 mins by LC-MS analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 369.24, ALogP 3.4, HBA 6, HBD 0, PSA 57.26, QED 0.83
Compound (SMILES): O=C1NC(=S)N/C1=C\c1ccc(O)cc1O
InChIKey: WMQMSHMVCOAVEN-CLTKARDFSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by HPLC assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 236.25, ALogP 0.44, HBA 4, HBD 4, PSA 81.59, QED 0.42
Compound (SMILES): CNC[C@H](Cc1ccccc1)N(C)C[C@@H](Cc1ccc(O)cc1)N(C)C[C@@H](N)Cc1ccc(O)cc1
InChIKey: YFVWOMKVZLGFTF-HZFUHODCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 490.69, ALogP 3.27, HBA 6, HBD 4, PSA 84.99, QED 0.28
Compound (SMILES): COc1ccccc1N(C(=O)Oc1c(C)cccc1C)c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIKey: HKVXJSFCIOPEBO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 538.65, ALogP 5.93, HBA 8, HBD 1, PSA 83.06, QED 0.31
Compound (SMILES): CCO/N=C(\CCN1CCN(c2ncccn2)CC1)c1ccccc1
InChIKey: LQDOOQAUHRWSAG-RELWKKBWSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 339.44, ALogP 2.43, HBA 6, HBD 0, PSA 53.85, QED 0.57