lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.c1ccc(Nc2cncc(OC[C@@H]3CCCN3)c2)cc1
InChIKey: VOWWMNAHQCWRRN-UQKRIMTDSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat nAChR alpha2beta2
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 269.35, ALogP 2.96, HBA 4, HBD 2, PSA 46.18, QED 0.88
Compound (SMILES): Cl.c1ccc(CNc2cncc(OC[C@@H]3CCCN3)c2)cc1
InChIKey: HRMMNGRWSQRPNZ-RSAXXLAASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat nAChR alpha4beta4
Measurement: Ki = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 283.38, ALogP 2.82, HBA 4, HBD 2, PSA 46.18, QED 0.86
Compound (SMILES): CCN(c1ccccc1)c1cncc(OC[C@@H]2CCCN2)c1.Cl
InChIKey: AAHSNVCFNUBEDA-RSAXXLAASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat forebrain nAChR alpha4beta2
Measurement: Ki = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 297.4, ALogP 3.37, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): NC(=O)Nc1cccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1
InChIKey: GQRHTJLEIISGKP-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as cyclic AMP formation by HTRF assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 518.64, ALogP 3.85, HBA 8, HBD 4, PSA 125.63, QED 0.27
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3CCN(C)C2=O)CC1
InChIKey: ZMIWBFCFIBJHCH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.46, ALogP 2.98, HBA 4, HBD 0, PSA 37.71, QED 0.86
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5cccc(F)c45)CC3)cc21
InChIKey: NNTYWLSMUTYNRH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human serotonin transporter expressed in HEK 293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 433.53, ALogP 4.2, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): O=C1NCc2cc(F)c(OCCCCN3CCN(c4cccc5cc(F)ccc45)CC3)cc21
InChIKey: KGJDHBDNYIVRSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 451.52, ALogP 4.34, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)/C=C/CC(F)(F)C(F)(F)C(F)(F)F
InChIKey: QXQSOKYJCXQSQX-FAAAOKLOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor-LBD in human U2OS cells transfected with Gal4-DBD assessed as increase of transactivation activity after 18 hrs by luciferase reporter gene assay
Measurement: EC50 < 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 480.46, ALogP 6.76, HBA 2, HBD 2, PSA 40.46, QED 0.37
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C/C=C/CC(F)(F)C(F)(F)C(F)(F)F
InChIKey: KUMQDHQANMTOKO-IEPWSMHYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor-LBD in human U2OS cells transfected with Gal4-DBD assessed as increase of transactivation activity after 18 hrs by luciferase reporter gene assay
Measurement: EC50 < 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 494.49, ALogP 7.15, HBA 2, HBD 2, PSA 40.46, QED 0.34
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: AAJMQTLFRTZCJK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 359.35, ALogP 3.11, HBA 3, HBD 2, PSA 70.67, QED 0.87
Compound (SMILES): O=C(Nc1n[nH]c2cc(C(=O)N[C@H](CN3CCCC3)c3ccccc3)sc12)c1ccc(N2CCOCC2)cc1
InChIKey: ORWIYCURPDKSBI-XMMPIXPASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 544.68, ALogP 4.28, HBA 7, HBD 3, PSA 102.59, QED 0.31
Compound (SMILES): CN(Cc1ccccc1)c1cncc(OC[C@@H]2CCCN2)c1.Cl
InChIKey: KVSBKADBGNYQLF-NTISSMGPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat nAChR alpha4beta4
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 297.4, ALogP 2.85, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3coc4ccccc34)CC2)nc1
InChIKey: GUOJBWOHCJIFQW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.45, ALogP 3.87, HBA 4, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIKey: TTZHDVOVKQGIBA-IQWMDFIBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 529.46, ALogP 1.66, HBA 10, HBD 3, PSA 158.18, QED 0.31
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3cc(Br)cs3)CC2)nc1
InChIKey: VSVDMIMYERSROL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 426.36, ALogP 3.95, HBA 4, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): NCc1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1
InChIKey: PBYSLXLVOFLVAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]prozosin from human cloned 5HT2C receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 435.55, ALogP 3.43, HBA 4, HBD 2, PSA 66.53, QED 0.62
Compound (SMILES): CC(=O)NCc1ccc2c(c1)[C@H](N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: YBCFDDCJLZVHPZ-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]prozosin from human cloned 5HT2C receptor expressed in CHO cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 381.55, ALogP 3.32, HBA 4, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): CC(=O)NCc1ccc2c(c1)[C@@H](N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: YBCFDDCJLZVHPZ-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]prozosin from human cloned 5HT2C receptor expressed in CHO cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 381.55, ALogP 3.32, HBA 4, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): CC(=O)NCc1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1
InChIKey: KEEXCUUQRQNRNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]prozosin from human cloned 5HT2C receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 477.58, ALogP 3.61, HBA 4, HBD 2, PSA 69.61, QED 0.55
Compound (SMILES): CC(C)C(=O)NCc1ccc2c(c1)[C@H](N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: SHVCHMGRIYXVAY-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]prozosin from human cloned 5HT2C receptor expressed in CHO cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 409.6, ALogP 3.95, HBA 4, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): CC(C)C(=O)NCc1ccc2c(c1)[C@@H](N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: SHVCHMGRIYXVAY-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]prozosin from human cloned 5HT2C receptor expressed in CHO cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 409.6, ALogP 3.95, HBA 4, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): C[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](NC(=O)C(C)(C)N)C(=O)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: PHUWAMRFIHBBMJ-OALGXETFSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP-mediated conversion of Ang3 to Ang(2-7) in mouse plasma
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 578.54, ALogP 6.23, HBA 4, HBD 3, PSA 104.11, QED 0.24
Compound (SMILES): CN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4cncnc4)cc23)CC1
InChIKey: WAWSGWZTHJAPIA-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Displacement of [3H]prozosin from hamster cloned alpha-1b receptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 386.47, ALogP 5.04, HBA 4, HBD 0, PSA 33.95, QED 0.49
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(-c4nnn(C)n4)cc32)CC1
InChIKey: VYGJNGJRTPHPPA-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]prozosin from alpha-1b receptor in rat cerebral cortex
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 392.53, ALogP 2.87, HBA 7, HBD 0, PSA 50.08, QED 0.67
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3csc4ccccc34)CC2)nc1
InChIKey: TXTILBTZVJQWSG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2 short receptor
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 397.52, ALogP 4.34, HBA 4, HBD 1, PSA 45.23, QED 0.7
Compound (SMILES): CCCC(=O)c1cc2c(cn1)[nH]c1ccc(F)cc12
InChIKey: JYQBFIUGGKNLDH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 256.28, ALogP 3.84, HBA 2, HBD 1, PSA 45.75, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C#Cc3ccc4[nH]c5cnc(C(=O)OC(C)(C)C)cc5c4c3)cc12
InChIKey: XJCSIGHRPMXCCH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 558.64, ALogP 7.06, HBA 6, HBD 2, PSA 109.96, QED 0.17
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C#CC#Cc3ccc4[nH]c5cnc(C(=O)OC(C)(C)C)cc5c4c3)cc12
InChIKey: PRAPAJSGMGWZLK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 582.66, ALogP 7.06, HBA 6, HBD 2, PSA 109.96, QED 0.17
Compound (SMILES): CCC(C)OC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: HRNSOLSYHZMSCD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 268.32, ALogP 3.67, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3C(=O)NCC(C)c3ccccc3)C2=O)C(=O)c2cc(O)c(O)c(C(=O)NCC(C)c3ccccc3)c2C1=O
InChIKey: BBLHWQAOYOUAEN-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 728.75, ALogP 5.67, HBA 10, HBD 6, PSA 207.4, QED 0.12
Compound (SMILES): CCc1ccc(CCNC(=O)c2c(O)c(O)cc3c2C(=O)C(C)=C(C2=C(C)C(=O)c4c(cc(O)c(O)c4C(=O)NCCc4ccc(CC)cc4)C2=O)C3=O)cc1
InChIKey: UVTWLAHKJHMFIG-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 756.81, ALogP 5.67, HBA 10, HBD 6, PSA 207.4, QED 0.1
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3C(=O)Cc3ccccc3)C2=O)C(=O)c2cc(O)c(O)c(C(=O)Cc3ccccc3)c2C1=O
InChIKey: OHKXGNXMEYEFDZ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 642.62, ALogP 5.45, HBA 10, HBD 4, PSA 183.34, QED 0.15
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CC3CCCC3)C2=O)C(=O)c2cc(O)c(O)c(CC3CCCC3)c2C1=O
InChIKey: HOTDRIDPCXQAET-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of F-BakBH3 from Bcl-2 after 30 mins by fluorescence polarization assay
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 570.64, ALogP 6.07, HBA 8, HBD 4, PSA 149.2, QED 0.32
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CCC3CCCCC3)C2=O)C(=O)c2cc(O)c(O)c(CCC3CCCCC3)c2C1=O
InChIKey: CNRDVELNWXCONS-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of F-BakBH3 from Bcl-2 after 30 mins by fluorescence polarization assay
Measurement: Ki = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 626.75, ALogP 7.63, HBA 8, HBD 4, PSA 149.2, QED 0.23
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CCc3ccccc3)C2=O)C(=O)c2cc(O)c(O)c(CCc3ccccc3)c2C1=O
InChIKey: IVBKZDLBSIWCDU-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 614.65, ALogP 6.17, HBA 8, HBD 4, PSA 149.2, QED 0.18
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CCc3ccc(C)cc3)C2=O)C(=O)c2cc(O)c(O)c(CCc3ccc(C)cc3)c2C1=O
InChIKey: KPHBSOQOTONLSS-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity Bcl-xL by isothermal titration calorimetry assay
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 642.7, ALogP 6.79, HBA 8, HBD 4, PSA 149.2, QED 0.16
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CCCc3ccccc3)C2=O)C(=O)c2cc(O)c(O)c(CCCc3ccccc3)c2C1=O
InChIKey: UHLVJEYCYRBSHE-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization assay
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 642.7, ALogP 6.95, HBA 8, HBD 4, PSA 149.2, QED 0.14
Compound (SMILES): NC(=O)c1sc2nc(-c3ccco3)ccc2c1N
InChIKey: AUWNCJRMQWENSU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 259.29, ALogP 2.24, HBA 5, HBD 2, PSA 95.14, QED 0.74
Compound (SMILES): CC/C=C/C=C/Oc1cc2c(cn1)[nH]c1ccccc12
InChIKey: PUUXLLSHSWLAML-YZQQHVNFSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 264.33, ALogP 4.57, HBA 2, HBD 1, PSA 37.91, QED 0.55
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3Cc3ccccc3)C2=O)C(=O)c2cc(O)c(O)c(Cc3ccccc3)c2C1=O
InChIKey: IEJPMWKHSOLTHK-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity Bcl-xL by isothermal titration calorimetry assay
Measurement: Kd = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 586.6, ALogP 5.78, HBA 8, HBD 4, PSA 149.2, QED 0.22
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3Cc3ccc(Cl)cc3)C2=O)C(=O)c2cc(O)c(O)c(Cc3ccc(Cl)cc3)c2C1=O
InChIKey: GKDOLFRTQJYSLY-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 655.49, ALogP 7.09, HBA 8, HBD 4, PSA 149.2, QED 0.17
Compound (SMILES): CC[C@@H](C)OC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: HRNSOLSYHZMSCD-SNVBAGLBSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 268.32, ALogP 3.67, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): CC[C@H](C)OC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: HRNSOLSYHZMSCD-JTQLQIEISA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 268.32, ALogP 3.67, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): CN(C)C1=C(Cl)C(=O)N(c2ccc(Cl)c(Cl)c2)C1=O
InChIKey: UJVSRUOVYSHYAG-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by fluorescence polarization assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 319.58, ALogP 2.88, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CC(C)CC(=O)/C=C1\Nc2cc(Cl)ccc2OC1=O
InChIKey: HLCCIVYFAKRNRO-GHXNOFRVSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 279.72, ALogP 3.17, HBA 4, HBD 1, PSA 55.4, QED 0.52
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)O)c2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIKey: CABBMMXFOOZVMS-PMERELPUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Activity at CCK1R (unknown origin) expressed in CHO cells assessed as stimulation of intracellular calcium responses
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 605.65, ALogP 5.03, HBA 5, HBD 3, PSA 139.36, QED 0.24
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: UBNMGTSDHSQBEL-PMERELPUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I-CCK] from wild-type human CCK2R expressed in CHO cells after 60 mins by scintillation counter
Measurement: IC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 594.72, ALogP 6.53, HBA 5, HBD 1, PSA 87.12, QED 0.22
Compound (SMILES): Cc1ccc2c(c1)N/C(=C\C(=O)CC(C)C)C(=O)O2
InChIKey: HDOSJJFSGPYRKO-JYRVWZFOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 259.31, ALogP 2.83, HBA 4, HBD 1, PSA 55.4, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCCC#CC(=O)O
InChIKey: VHVMWCWIYITOLN-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Non-competitive inhibition of Plasmodium falciparum FabI using crotonyl-CoA as substrate by Michaelis-Menten steady state analysis
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 266.42, ALogP 5.17, HBA 1, HBD 1, PSA 37.3, QED 0.39
Compound (SMILES): c1ccc(Nc2nc3ccccc3o2)cc1
InChIKey: BFLIOKCEGCUTNH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 210.24, ALogP 3.57, HBA 3, HBD 1, PSA 38.06, QED 0.7
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCN(C)C)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: AQHMBDAHQGYLIU-XNFHFXFQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 after 30 mins
Measurement: IC50 = 58500 nM (pChEMBL 4.230000019073486)
Descriptors: MW 1321.82
Compound (SMILES): COCCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: RDCUZWVELSAOBC-IHLOFXLRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 660.08, ALogP 7.88, HBA 5, HBD 1, PSA 60.03, QED 0.18
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CNC(=O)CC(F)(F)F)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIKey: GEBGDXKEDPYHHN-IZLXSDGUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 727.05, ALogP 7.87, HBA 5, HBD 2, PSA 79.9, QED 0.18
Compound (SMILES): Cc1c(C(=O)NCCNCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: BAXHFHNXVCEHCG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 830.43, ALogP 9.68, HBA 7, HBD 3, PSA 105.87, QED 0.11
Compound (SMILES): Cc1c(C(=O)NCCCNCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: XJGCZUXTCZYDGW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 858.48, ALogP 10.46, HBA 7, HBD 3, PSA 105.87, QED 0.09
Compound (SMILES): Cc1c(C(=O)NCCCCCNCCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: LHBMIEHDMBMMTP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 914.59, ALogP 12.02, HBA 7, HBD 3, PSA 105.87, QED 0.07
Compound (SMILES): Cc1c(C(=O)NCCCCCCCNCCCCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: PLKCOAWMCVGORE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Antagonist activity at rat brain CB1 receptor assessed as inhibition of [35S]GTPgammaS binding
Measurement: EC50 = 1193 nM (pChEMBL 5.920000076293945)
Descriptors: MW 970.7, ALogP 13.58, HBA 7, HBD 3, PSA 105.87, QED 0.06
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCCNCCCCCCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: MLXWYXQUJZAWMS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 57.4 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1026.81
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCCCCNCCCCCCCCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: KPQZBHBZZNSBGB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 1082.92
Compound (SMILES): Cc1c(C(=O)NCCCCCN(C)CCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: LJYAMNUHLZTFQU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human brain CB1 receptor assessed as inhibition for [35S]GTPgammaS binding
Measurement: EC50 = 59.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 928.62, ALogP 12.36, HBA 7, HBD 2, PSA 97.08, QED 0.08
Compound (SMILES): Cc1c(C(=O)NCCCCCCCN(C)CCCCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: MVOOASXFNPWAHT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human brain CB1 receptor assessed as inhibition for [35S]GTPgammaS binding
Measurement: EC50 = 2238 nM (pChEMBL 5.650000095367432)
Descriptors: MW 984.73, ALogP 13.92, HBA 7, HBD 2, PSA 97.08, QED 0.07
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCCN(C)CCCCCCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: IUMPBUYJPRNFHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human brain CB1 receptor assessed as inhibition for [35S]GTPgammaS binding
Measurement: EC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 1040.84
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCCCCN(C)CCCCCCCCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ROHJMIWUMPPHFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human brain CB1 receptor assessed as inhibition for [35S]GTPgammaS binding
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 1096.94
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCCNCCCCCCCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ZGCPUQXKERMYNW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 663.18, ALogP 9.55, HBA 5, HBD 3, PSA 84.97, QED 0.09
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCCCCNCCCCCCCCCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: WTDHZFXKKYQDIZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 4.56 nM (pChEMBL 8.34000015258789)
Descriptors: MW 719.29, ALogP 11.11, HBA 5, HBD 3, PSA 84.97, QED 0.07
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCCN(C)CCCCCCCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: YSLYAILXDKYYMD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human brain CB1 receptor by calcium mobilization assay
Measurement: Kd = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 677.2, ALogP 9.89, HBA 5, HBD 2, PSA 76.18, QED 0.1
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCCCCN(C)CCCCCCCCCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JTLZKYIJFISRSZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human brain CB1 receptor by calcium mobilization assay
Measurement: Kd = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 733.31, ALogP 11.45, HBA 5, HBD 2, PSA 76.18, QED 0.08
Compound (SMILES): CC(C)(C)OC(=O)c1ccc2[nH]c3ccc(C#Cc4ccc5[nH]c6ccc(C(=O)OC(C)(C)C)cc6c5c4)cc3c2c1
InChIKey: MFHJVQXEYIWUCI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 556.66, ALogP 8.27, HBA 4, HBD 2, PSA 84.18, QED 0.17
Compound (SMILES): CCOC(=O)c1cc2c(cn1)[nH]c1ccc(I)cc12
InChIKey: LTYUPBZLKIUGQX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 366.16, ALogP 3.5, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): NC(=S)NN=C(c1ccccc1)c1ccccc1
InChIKey: VIDYVRMUWBNYCT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 255.35, ALogP 2.27, HBA 2, HBD 2, PSA 50.41, QED 0.5
Compound (SMILES): NC(=S)NN=C1c2ccccc2-c2ccccc21
InChIKey: IFLBOZZHJPAFBK-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L after 5 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.33, ALogP 2.25, HBA 2, HBD 2, PSA 50.41, QED 0.52
Compound (SMILES): CCOC(=O)c1cc2c(cn1)[nH]c1ccc(C#C[Si](C)(C)C)cc12
InChIKey: CFMPKKXOXYNZHF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 336.47
Compound (SMILES): COc1ccccc1-c1cn2c(-c3ccccc3Cl)c(CN)c(C)nc2n1
InChIKey: NKSCHCKPZIJXAA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 after 15 mins by para-nitroaniline release assay
Measurement: Ki = 814 nM (pChEMBL 6.090000152587891)
Descriptors: MW 378.86, ALogP 4.49, HBA 5, HBD 1, PSA 65.44, QED 0.57
Compound (SMILES): COc1ccc(NCc2c(O)ccc3ccccc23)cc1
InChIKey: IBZVGAKJSAZIAB-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 279.34, ALogP 4.17, HBA 3, HBD 2, PSA 41.49, QED 0.75
Compound (SMILES): CN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cccc2[nH]ncc12
InChIKey: QLFGDTPACJHLRY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by fluorometric assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 486.58, ALogP 3.54, HBA 9, HBD 2, PSA 94.67, QED 0.42
Compound (SMILES): Cc1cccc(N2C(=O)NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)C2=O)c1
InChIKey: YNFJTHRUFFSVBU-BOPFTXTBSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 450.83, ALogP 4.27, HBA 5, HBD 2, PSA 116.92, QED 0.45
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](OC(=O)N1CC[C@H](Nc4ccc(C(F)(F)F)cn4)C1)C(C3)C2
InChIKey: MREFPLHQTKDQLT-ZHLGKKDISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 452.48, ALogP 3.4, HBA 5, HBD 2, PSA 97.55, QED 0.73
Compound (SMILES): N#Cc1cccnc1N[C@@H]1CCN(C(=O)O[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)C1
InChIKey: BNIGHFUMARRMFX-GPJGMNBASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 409.49, ALogP 2.26, HBA 6, HBD 2, PSA 121.34, QED 0.79
Compound (SMILES): C#Cc1ccc2[nH]c3cnc(C(=O)OCC(F)(F)F)cc3c2c1
InChIKey: HOXYFGSUNKVYSV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 318.25, ALogP 3.42, HBA 3, HBD 1, PSA 54.98, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(I)cc12
InChIKey: RQCRZVPWNJSJSP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 394.21, ALogP 4.28, HBA 3, HBD 1, PSA 54.98, QED 0.5
Compound (SMILES): Cc1cc(N[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F
InChIKey: RCTYLDJWEDNGIO-LJQANCHMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 using OmniMMP as substrate
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.46, ALogP 3.83, HBA 4, HBD 4, PSA 73.39, QED 0.28
Compound (SMILES): N#Cc1ccc(N[C@@H]2CCN(C(=O)O[C@H]3C4CC5CC3C[C@](C(N)=O)(C5)C4)C2)nc1
InChIKey: KYQVHOMHIXJGBI-DOVRNEMHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.49, ALogP 2.26, HBA 6, HBD 2, PSA 121.34, QED 0.79
Compound (SMILES): N#Cc1cccnc1N[C@H]1CCN(C(=O)O[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)C1
InChIKey: BNIGHFUMARRMFX-VFNAPQHXSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 409.49, ALogP 2.26, HBA 6, HBD 2, PSA 121.34, QED 0.79
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(OCCCF)c2)N=C1N
InChIKey: ZPKMNSUSQSIWHS-HXUWFJFHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin by FRET assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 425.38, ALogP 3.2, HBA 5, HBD 1, PSA 77.15, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C#C[Si](C)(C)C)cc12
InChIKey: WDTGOYDHZIXMQO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 364.52
Compound (SMILES): C#Cc1ccc2[nH]c3cnc(C(=O)OC(C)(C)C)cc3c2c1
InChIKey: NPBFSLFGBCAWAF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 292.34, ALogP 3.65, HBA 3, HBD 1, PSA 54.98, QED 0.55
Compound (SMILES): S=C(Nc1ccc2cn[nH]c2c1)Nc1ccc2cn[nH]c2c1
InChIKey: OTJWJLLGPAFTIP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 308.37, ALogP 3.25, HBA 3, HBD 4, PSA 81.42, QED 0.43
Compound (SMILES): N#Cc1ccc(N[C@H]2CCN(C(=O)O[C@H]3C4CC5CC3C[C@](C(N)=O)(C5)C4)C2)nc1
InChIKey: KYQVHOMHIXJGBI-CUGSZRRRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 409.49, ALogP 2.26, HBA 6, HBD 2, PSA 121.34, QED 0.79
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc(OC(F)(F)F)cc1
InChIKey: KOPCIFXZCOLPTQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 484.46, ALogP 5.74, HBA 7, HBD 0, PSA 74.45, QED 0.2
Compound (SMILES): C[Si](C)(C)C#Cc1ccc2[nH]c3cnc(C(=O)OCC(F)(F)F)cc3c2c1
InChIKey: AYRJXCIMSHQLPG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1444 nM (pChEMBL 5.840000152587891)
Descriptors: MW 390.44
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(I)cc12
InChIKey: LHZRRFPLRXPXFH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 420.13, ALogP 4.04, HBA 3, HBD 1, PSA 54.98, QED 0.5
Compound (SMILES): Nc1nc(SCc2ccccc2)c2ncn(Cc3ccccc3)c2n1
InChIKey: DNNVKRLIFZPYGL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 347.45, ALogP 3.75, HBA 6, HBD 1, PSA 69.62, QED 0.44
Compound (SMILES): CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: LCHYXWHFOJGIHN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 375.47, ALogP 4.91, HBA 4, HBD 0, PSA 49.62, QED 0.35
Compound (SMILES): CCOC(=O)CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1
InChIKey: WFVTVSQVLLMKKM-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64582 nM (pChEMBL 4.190000057220459)
Descriptors: MW 517.64, ALogP 2.55, HBA 13, HBD 1, PSA 114.83, QED 0.35
Compound (SMILES): O=C(NCc1cccnc1OCC(F)(F)F)c1cncc(-c2ccc(Cl)cc2)c1
InChIKey: ZSKFKDOCPJGONT-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human NaV1.8 by electrophysiology
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 421.81, ALogP 4.67, HBA 4, HBD 1, PSA 64.11, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)OC2C3CC4CC(C3)CC2C4)C1
InChIKey: QEMGBPOATYALAI-OBYDGYHJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.49, ALogP 3.55, HBA 4, HBD 1, PSA 67.87, QED 0.81
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cccs1
InChIKey: KBXPMIOIACOIOC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 406.49, ALogP 4.9, HBA 7, HBD 0, PSA 65.22, QED 0.27
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc(C(F)(F)F)cc1
InChIKey: CGUDISUQOXTZAT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 468.46, ALogP 5.86, HBA 6, HBD 0, PSA 65.22, QED 0.21
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1
InChIKey: VOQXQYXTZZHYBF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 1.82, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)c1cc2c(cn1)[nH]c1ccc(I)cc12
InChIKey: NJHDFBWEGMPSBV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 488.12, ALogP 4.97, HBA 3, HBD 1, PSA 54.98, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(-c3ccco3)cc12
InChIKey: CLMNGHYEDSVQIK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.38, ALogP 4.93, HBA 4, HBD 1, PSA 68.12, QED 0.53
Compound (SMILES): CC(C)(NCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1)C(N)=O
InChIKey: XCVJGPONRKMMGU-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 391.4, ALogP 2.82, HBA 5, HBD 2, PSA 104.69, QED 0.71
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccsc1
InChIKey: HXNBDGQJLOLYJM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 406.49, ALogP 4.9, HBA 7, HBD 0, PSA 65.22, QED 0.27
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2ccc3ccccc3c2)o1)c1ccc(F)cc1
InChIKey: USHXQDWLBSCRJF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 418.45, ALogP 4.98, HBA 6, HBD 0, PSA 65.22, QED 0.26
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(C#CC3CC3)c2)N=C1N
InChIKey: JZQHTDKITQYMAR-JOCHJYFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 413.4, ALogP 3.22, HBA 4, HBD 1, PSA 67.92, QED 0.78
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(OCC(F)F)c2)N=C1N
InChIKey: KIAGCWNNPCJGFV-LJQANCHMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin by FRET assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 429.35, ALogP 3.1, HBA 5, HBD 1, PSA 77.15, QED 0.69
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(-c3ccco3)cc12
InChIKey: ZPQLCRIOLZPVJB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 360.29, ALogP 4.7, HBA 4, HBD 1, PSA 68.12, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(-c3cccs3)cc12
InChIKey: XIBAUTSZDOVNEE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.44, ALogP 5.4, HBA 4, HBD 1, PSA 54.98, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C(F)F)c2)CC1
InChIKey: SXBWNENFIQGMLK-FCHUYYIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in presence of NADPH
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 466.52, ALogP 4.19, HBA 3, HBD 3, PSA 61.36, QED 0.46
Compound (SMILES): Cc1c(C(=O)NCCCCCNCCCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: XAFYBNATTVKYIO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 550.96, ALogP 6.43, HBA 5, HBD 3, PSA 84.97, QED 0.2
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc([C@@H](C)N3C[C@@H](C)O[C@@H](C)C3)ns2)n1
InChIKey: QBWKPGNFQQJGFY-QLFBSQMISA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 438.56, ALogP 3.8, HBA 9, HBD 2, PSA 96.26, QED 0.49
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccco1
InChIKey: YXJURGPAKADVMT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 390.42, ALogP 4.44, HBA 7, HBD 0, PSA 78.36, QED 0.28