lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc([C@]2(c3ccc(F)c(C#CC4CC4)c3)N=C(N)N(C)C2=O)ccc1OC(F)F
InChIKey: JWLSQAAJQTZDQT-HSZRJFAPSA-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 427.43, ALogP 3.53, HBA 4, HBD 1, PSA 67.92, QED 0.76
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cccc(-c2ccccc2)c1
InChIKey: DGJGWMFHVPDAKM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR F96I mutant
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 328.42, ALogP 3.46, HBA 4, HBD 2, PSA 77.82, QED 0.72
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(-c3cccs3)cc12
InChIKey: UNJFTNACNPGPEC-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 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 376.36, ALogP 5.16, HBA 4, HBD 1, PSA 54.98, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(-c3ccccc3)cc12
InChIKey: OTWGFFXBGMUFBP-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 344.41, ALogP 5.34, HBA 3, HBD 1, PSA 54.98, QED 0.5
Compound (SMILES): Cc1c(C(=O)NCCCCCCCNCCCCCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: MLCMEJXDYUTCBX-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 = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 607.07, ALogP 7.99, HBA 5, HBD 3, PSA 84.97, QED 0.13
Compound (SMILES): Cc1cc([C@]2(c3ccc(F)c(OCC(F)F)c3)N=C(N)N(C)C2=O)ccc1OC(F)F
InChIKey: WADUKYMEQUUKLV-HXUWFJFHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin by FRET assay
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 443.37, ALogP 3.41, HBA 5, HBD 1, PSA 77.15, QED 0.67
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(-c2ccccc2)ccc1OC
InChIKey: LBQMRSNKEUNXMT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of wild type Bacillus anthracis recombinant DHFR
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 358.45, ALogP 3.47, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1-c1ccccc1
InChIKey: XOGAWBOINWDZML-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR Y102F mutant
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 358.45, ALogP 3.47, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(-c3ccccc3)cc12
InChIKey: LSHLIINFMYHQMQ-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 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 370.33, ALogP 5.1, HBA 3, HBD 1, PSA 54.98, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C(C)(C)C)cc12
InChIKey: ACHPNNOYBNCORU-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 = 7.49 nM (pChEMBL 8.130000114440918)
Descriptors: MW 324.42, ALogP 4.97, HBA 3, HBD 1, PSA 54.98, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(F)cc12
InChIKey: KBMIXEOSQPPORV-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 = 4.61 nM (pChEMBL 8.34000015258789)
Descriptors: MW 286.31, ALogP 3.81, HBA 3, HBD 1, PSA 54.98, QED 0.69
Compound (SMILES): Cc1c(C(=O)NCCCCCN(C)CCCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ZWEUSOIZQIEIES-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 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 564.99, ALogP 6.77, HBA 5, HBD 2, PSA 76.18, QED 0.21
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)/C=C/CC(F)(C(F)(F)F)C(F)(F)F
InChIKey: LRQKUNQOXNAYLJ-FAAAOKLOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta-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 < 19364.22 nM (pChEMBL 4.7129998207092285)
Descriptors: MW 480.46, ALogP 6.76, HBA 2, HBD 2, PSA 40.46, QED 0.37
Compound (SMILES): Cl.c1ccc(Nc2cncc(OC[C@@H]3CCCN3)c2)cc1
InChIKey: VOWWMNAHQCWRRN-UQKRIMTDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inactivation of nAChR alpha3beta4 in human SHSY5Y cells
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
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; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat nAChR alpha2beta4
Measurement: Ki = 937 nM (pChEMBL 6.03000020980835)
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/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat nAChR alpha4beta4
Measurement: Ki = 378 nM (pChEMBL 6.420000076293945)
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-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human recombinant adrenergic beta2 receptor expressed in CHO cells assessed as inhibition of isoproterenol-induced cyclic AMP formation by HTRF assay
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 518.64, ALogP 3.85, HBA 8, HBD 4, PSA 125.63, QED 0.27
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5cccc(F)c45)CC3)cc21
InChIKey: NNTYWLSMUTYNRH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: Ki = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 433.53, ALogP 4.2, HBA 4, HBD 1, PSA 44.81, QED 0.57
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: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta-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 = 129.42 nM (pChEMBL 6.889999866485596)
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: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta-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 = 2398.83 nM (pChEMBL 5.619999885559082)
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), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
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: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
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/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat forebrain nAChR alpha4beta2
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]Spiperone from human dopamine D3 receptor
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]Spiperone from human dopamine D3 receptor
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
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: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]prozosin from human cloned histamine H1 receptor expressed in CHO cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
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: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]prozosin from human cloned histamine H1 receptor expressed in CHO cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
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: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]prozosin from human cloned histamine H1 receptor expressed in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
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: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]prozosin from human cloned histamine H1 receptor expressed in CHO cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
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: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]prozosin from human cloned histamine H1 receptor expressed in CHO cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
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: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]prozosin from human cloned histamine H1 receptor expressed in CHO cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 409.6, ALogP 3.95, HBA 4, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): CN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4cncnc4)cc23)CC1
InChIKey: WAWSGWZTHJAPIA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Displacement of [3H]prozosin from rat cloned alpha1d receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2 receptor expressed in HEK293 cells
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]Spiperone from human dopamine D3 receptor
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 397.52, ALogP 4.34, HBA 4, HBD 1, PSA 45.23, QED 0.7
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-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 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-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 582.66, ALogP 7.06, HBA 6, HBD 2, PSA 109.96, QED 0.17
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: 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 = 150 nM (pChEMBL 6.820000171661377)
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: 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 = 140 nM (pChEMBL 6.849999904632568)
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: 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 = 150 nM (pChEMBL 6.820000171661377)
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: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-BakBH3 from Mcl-1 after 30 mins by fluorescence polarization assay
Measurement: Ki = 2070 nM (pChEMBL 5.679999828338623)
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: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-BakBH3 from Mcl-1 after 30 mins by fluorescence polarization assay
Measurement: Ki = 3930 nM (pChEMBL 5.409999847412109)
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: 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 = 1730 nM (pChEMBL 5.760000228881836)
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: Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization assay
Measurement: Ki = 2070 nM (pChEMBL 5.679999828338623)
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: 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 = 1450 nM (pChEMBL 5.840000152587891)
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: 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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 259.29, ALogP 2.24, HBA 5, HBD 2, PSA 95.14, QED 0.74
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: Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
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: 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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 655.49, ALogP 7.09, HBA 8, HBD 4, PSA 149.2, QED 0.17
Compound (SMILES): CN(C)C1=C(Cl)C(=O)N(c2ccc(Cl)c(Cl)c2)C1=O
InChIKey: UJVSRUOVYSHYAG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
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: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BDZ2 from CCK2R (unknown origin) expressed in CHO cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
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: Ki > 1000 nM (pChEMBL 6)
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: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  7150 nM (pChEMBL 5.145999908447266)
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 NADH as cofactor by Michaelis-Menten steady state analysis
Measurement: Ki = 2580 nM (pChEMBL 5.590000152587891)
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: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 after 30 mins
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
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 plasma
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 660.08, ALogP 7.88, HBA 5, HBD 1, PSA 60.03, 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]CP55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
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]CP55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
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]CP55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 68.1 nM (pChEMBL 7.170000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells
Measurement: Ki = 553 nM (pChEMBL 6.260000228881836)
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]CP55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 54.1 nM (pChEMBL 7.269999980926514)
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]CP55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 99.3 nM (pChEMBL 7)
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 by calcium mobilization assay
Measurement: Kd = 10.96 nM (pChEMBL 7.960000038146973)
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 by calcium mobilization assay
Measurement: Kd = 4.266 nM (pChEMBL 8.369999885559082)
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 by calcium mobilization assay
Measurement: Kd = 29.51 nM (pChEMBL 7.53000020980835)
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 by calcium mobilization assay
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1096.94
Compound (SMILES): CCOC(=O)c1cc2c(cn1)[nH]c1ccc(I)cc12
InChIKey: LTYUPBZLKIUGQX-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 366.16, ALogP 3.5, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): NC(=S)NN=C1c2ccccc2-c2ccccc21
InChIKey: IFLBOZZHJPAFBK-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B 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-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 5.699999809265137)
Descriptors: MW 336.47
Compound (SMILES): COc1ccc(NCc2c(O)ccc3ccccc23)cc1
InChIKey: IBZVGAKJSAZIAB-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 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: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 450.83, ALogP 4.27, HBA 5, HBD 2, PSA 116.92, QED 0.45
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: 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P26439
Assay: Inhibition of 3betaHSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
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-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 5.699999809265137)
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-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 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: 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P26439
Assay: Inhibition of 3betaHSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
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)OC(C)(C)C)cc3c2c1
InChIKey: NPBFSLFGBCAWAF-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 2000 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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 308.37, ALogP 3.25, HBA 3, HBD 4, PSA 81.42, QED 0.43
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-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 5.5229997634887695)
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-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 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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
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 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 375.47, ALogP 4.91, HBA 4, HBD 0, PSA 49.62, 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), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 by electrophysiology
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 421.81, ALogP 4.67, HBA 4, HBD 1, PSA 64.11, QED 0.63
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cccs1
InChIKey: KBXPMIOIACOIOC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) [Related pubchem assays: 2584 (qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase) - Confirmatory and Counterscreen Data), 1452 (primary qHTS assay for 12hLO), 2164 (Probe Development Summary of Inhibitors of 12-hLO (12-human lipoxygenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.49, ALogP 4.9, HBA 7, HBD 0, PSA 65.22, QED 0.27
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1
InChIKey: VOQXQYXTZZHYBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
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-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 488.12, ALogP 4.97, HBA 3, HBD 1, PSA 54.98, QED 0.32
Compound (SMILES): CC(C)(NCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1)C(N)=O
InChIKey: XCVJGPONRKMMGU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 391.4, ALogP 2.82, HBA 5, HBD 2, PSA 104.69, QED 0.71
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(C#CC3CC3)c2)N=C1N
InChIKey: JZQHTDKITQYMAR-JOCHJYFZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin by FRET assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 413.4, ALogP 3.22, HBA 4, HBD 1, PSA 67.92, QED 0.78
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(-c3ccco3)cc12
InChIKey: ZPQLCRIOLZPVJB-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 5.699999809265137)
Descriptors: MW 360.29, ALogP 4.7, HBA 4, HBD 1, PSA 68.12, QED 0.54
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
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 466.52, ALogP 4.19, HBA 3, HBD 3, PSA 61.36, QED 0.46
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: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
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: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 390.42, ALogP 4.44, HBA 7, HBD 0, PSA 78.36, QED 0.28
Compound (SMILES): Cc1cc([C@]2(c3ccc(F)c(C#CC4CC4)c3)N=C(N)N(C)C2=O)ccc1OC(F)F
InChIKey: JWLSQAAJQTZDQT-HSZRJFAPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin by FRET assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 427.43, ALogP 3.53, HBA 4, HBD 1, PSA 67.92, QED 0.76
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cccc(-c2ccccc2)c1
InChIKey: DGJGWMFHVPDAKM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR Y102F mutant
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 328.42, ALogP 3.46, HBA 4, HBD 2, PSA 77.82, QED 0.72
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(-c3cccs3)cc12
InChIKey: UNJFTNACNPGPEC-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 5.699999809265137)
Descriptors: MW 376.36, ALogP 5.16, HBA 4, HBD 1, PSA 54.98, QED 0.5
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(-c2ccccc2)ccc1OC
InChIKey: LBQMRSNKEUNXMT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR F96I mutant
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 358.45, ALogP 3.47, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1-c1ccccc1
InChIKey: XOGAWBOINWDZML-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR Y102F mutant
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 358.45, ALogP 3.47, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(-c3ccccc3)cc12
InChIKey: LSHLIINFMYHQMQ-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 5.699999809265137)
Descriptors: MW 370.33, ALogP 5.1, HBA 3, HBD 1, PSA 54.98, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(C(C)(C)C)cc12
InChIKey: ACHPNNOYBNCORU-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 324.42, ALogP 4.97, HBA 3, HBD 1, PSA 54.98, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(F)cc12
InChIKey: KBMIXEOSQPPORV-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 286.31, ALogP 3.81, HBA 3, HBD 1, PSA 54.98, QED 0.69
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)/C=C/CC(F)(C(F)(F)F)C(F)(F)F
InChIKey: LRQKUNQOXNAYLJ-FAAAOKLOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha-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 = 9954.05 nM (pChEMBL 5)
Descriptors: MW 480.46, ALogP 6.76, HBA 2, HBD 2, PSA 40.46, QED 0.37
Compound (SMILES): Cl.c1ccc(Nc2cncc(OC[C@@H]3CCCN3)c2)cc1
InChIKey: VOWWMNAHQCWRRN-UQKRIMTDSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Inactivation of nAChR alpha-1-beta-1-delta-gamma in human TE671/RD cells
Measurement: IC50 = 9480 nM (pChEMBL 5.019999980926514)
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; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat nAChR alpha3beta4
Measurement: Ki > 10000 nM (pChEMBL 5)
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; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat nAChR alpha2beta4
Measurement: Ki = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 297.4, ALogP 3.37, HBA 4, HBD 1, PSA 37.39, QED 0.89
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: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha-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 = 35.48 nM (pChEMBL 7.449999809265137)
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: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha-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 = 485.29 nM (pChEMBL 6.309999942779541)
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), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 1721 nM (pChEMBL 5.760000228881836)
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; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat nAChR alpha3beta2
Measurement: Ki = 628 nM (pChEMBL 6.199999809265137)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]Spiperone from human dopamine D4.4 receptor
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 381.45, ALogP 3.87, HBA 4, HBD 1, PSA 58.37, QED 0.73