lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1
InChIKey: NHYMWKHINJIWJL-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 489.47, ALogP 4.45, HBA 5, HBD 2, PSA 78.87, QED 0.43
Compound (SMILES): CCCCC/C=C/CC(C/C=C/CCCCC)(P(=O)(O)O)P(=O)(O)O
InChIKey: PFKBXXKNHWTTCS-PHEQNACWSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.4, ALogP 5.09, HBA 2, HBD 4, PSA 115.06, QED 0.18
Compound (SMILES): CCCCCCCOc1cc(CC(P(=O)([O-])O)P(=O)(O)O)c[n+](C)c1
InChIKey: GGWWUDKWRXFYLP-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.33, ALogP 1.45, HBA 4, HBD 3, PSA 131, QED 0.29
Compound (SMILES): CCCCCCCCCCOc1cccc(CC(CCCCCCCC)(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: UVZZYYZMDZFLTM-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 534.61, ALogP 7.55, HBA 3, HBD 4, PSA 124.29, QED 0.09
Compound (SMILES): CCCCCCCCC(CCCCCCCC)(P(=O)(O)O)P(=O)(O)O
InChIKey: XTRCZGGLPJAMGQ-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 400.43, ALogP 5.54, HBA 2, HBD 4, PSA 115.06, QED 0.2
Compound (SMILES): Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc2ccccc2c1
InChIKey: PXTOBFKTYOPTQD-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 339.45, ALogP 4.18, HBA 5, HBD 2, PSA 71.77, QED 0.57
Compound (SMILES): Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccncc1
InChIKey: YBAWMCIYEPWXPM-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 290.37, ALogP 2.42, HBA 6, HBD 2, PSA 84.66, QED 0.76
Compound (SMILES): Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(F)cc1
InChIKey: DJDBVVIJYBSLIT-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 307.38, ALogP 3.17, HBA 5, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): O=C(/C=C/c1ccccc1)OCCc1ccccc1
InChIKey: MJQVZIANGRDJBT-VAWYXSNFSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spectrometric analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 252.31, ALogP 3.49, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): O=C(O)C1Nc2ccccc2C2C=CCC12
InChIKey: WRJCENKZISEXPF-UHFFFAOYSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: PUBCHEM_BIOASSAY: In Vitro Hsp70 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 786, 583 ]
Measurement: IC50 = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 215.25, ALogP 2.23, HBA 2, HBD 2, PSA 49.33, QED 0.71
Compound (SMILES): CN1CCN(c2cc(C(C)(C)C)nc(N(C)C)n2)CC1
InChIKey: SJEAYIVYINZZLB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 277.42, ALogP 1.59, HBA 5, HBD 0, PSA 35.5, QED 0.82
Compound (SMILES): CN1CCN(c2cc(C(C)(C)C)nc(Cl)n2)CC1
InChIKey: XRPRFJKGHBKCKD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 268.79, ALogP 2.18, HBA 4, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: GKNPSSNBBWDAGH-UHFFFAOYSA-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 = 12999.9 nM (pChEMBL 4.889999866485596)
Descriptors: MW 340.44, ALogP 2.7, HBA 3, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): CC(C)CN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1
InChIKey: ZAAZVMJLSXMDHB-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 489.47, ALogP 4.31, HBA 5, HBD 2, PSA 78.87, QED 0.46
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2ccccc2)cc1
InChIKey: XQPLBOPPSBAOCM-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 523.48, ALogP 4.85, HBA 5, HBD 2, PSA 78.87, QED 0.36
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: LCGMDYOONRPWIE-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 458.41, ALogP 1.13, HBA 5, HBD 4, PSA 167.94, QED 0.19
Compound (SMILES): CCCCOc1cccc(-c2ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c2)c1
InChIKey: WUTCKUGGBILMJS-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.32, ALogP 1.87, HBA 4, HBD 3, PSA 131, QED 0.32
Compound (SMILES): CCCCCCCCCCCCOc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: MQXBHLXYQURAFW-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 451.44, ALogP 3.32, HBA 4, HBD 3, PSA 131, QED 0.2
Compound (SMILES): O=S(=O)(Nc1n[nH]cc1Br)c1cccc2nsnc12
InChIKey: RAILRDRYXUVTKB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA dependent DNA polymerase activity of HIV1 BH10 recombinant reverse transcriptase p66/p51 assessed as residual enzyme activity
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 360.22, ALogP 1.98, HBA 6, HBD 2, PSA 100.63, QED 0.74
Compound (SMILES): CSc1ccccc1N1CCN(CCCCCC(=O)N2Cc3ccccc3C2)CC1
InChIKey: PGMRWJOSCVZPRO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2L receptor expressed in rat C6 cells
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 423.63, ALogP 4.63, HBA 4, HBD 0, PSA 26.79, QED 0.46
Compound (SMILES): COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]
InChIKey: SUSRORUBZHMPCO-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-mediated TTR V30M mutant (unknown origin) aggregation preincubated for 30 mins followed by sodium acetate buffer at pH 5.2 addition and measured after 7 days by absorbance based turbidity assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 342.13, ALogP 4.48, HBA 5, HBD 0, PSA 78.67, QED 0.46
Compound (SMILES): COc1nc(N2CCN(C)CC2)cc(C(C)(C)C)n1
InChIKey: IQEBZALLHQOKLO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 264.37, ALogP 1.53, HBA 5, HBD 0, PSA 41.49, QED 0.81
Compound (SMILES): CN1CCN(c2ccnc(N)n2)CC1
InChIKey: XEKHYAPKOUIALX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 193.25, ALogP -0.19, HBA 5, HBD 1, PSA 58.28, QED 0.67
Compound (SMILES): CN1CCN(c2nc(N)ncc2N)CC1
InChIKey: KFRYEDDESLZUQI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 208.27, ALogP -0.61, HBA 6, HBD 2, PSA 84.3, QED 0.64
Compound (SMILES): c1ccc(OCCNC[C@@H]2CO[C@@H](c3ccccc3)CO2)cc1
InChIKey: MBDYMQCXLMADKW-RTBURBONSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human cloned Alpha-1B adrenoceptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 313.4, ALogP 2.81, HBA 4, HBD 1, PSA 39.72, QED 0.8
Compound (SMILES): c1ccc(OCCNC[C@@H]2CO[C@H](c3ccccc3)CO2)cc1
InChIKey: MBDYMQCXLMADKW-MOPGFXCFSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human cloned Alpha-1B adrenoceptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 313.4, ALogP 2.81, HBA 4, HBD 1, PSA 39.72, QED 0.8
Compound (SMILES): COc1ccccc1OCCNC[C@@H]1CO[C@@H](c2ccccc2)CO1
InChIKey: FBLWRLZXMWQVMJ-YLJYHZDGSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human cloned Alpha-1B adrenoceptor expressed in CHO cells
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 343.42, ALogP 2.82, HBA 5, HBD 1, PSA 48.95, QED 0.75
Compound (SMILES): COc1ccccc1OCCNC[C@@H]1COC(c2ccccc2)(c2ccccc2)CO1
InChIKey: DSZAPUPSEUYRJU-HSZRJFAPSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human cloned Alpha-1B adrenoceptor expressed in CHO cells
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 419.52, ALogP 4.02, HBA 5, HBD 1, PSA 48.95, QED 0.53
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COC(c2ccccc2)(c2ccccc2)CO1
InChIKey: XDMUHNCCYHIUIM-HSZRJFAPSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human cloned Alpha-1B adrenoceptor expressed in CHO cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 449.55, ALogP 4.03, HBA 6, HBD 1, PSA 58.18, QED 0.47
Compound (SMILES): c1ccc(OCCNC[C@@H]2COCC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: ZCYQPTKLMLTYQD-XMMPIXPASA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human cloned Alpha-1B adrenoceptor expressed in CHO cells
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 389.5, ALogP 4.01, HBA 4, HBD 1, PSA 39.72, QED 0.59
Compound (SMILES): COc1ccccc1OCCNC[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: HIASEHRDTBGCHW-HSZRJFAPSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human cloned Alpha-1B adrenoceptor expressed in CHO cells
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 419.52, ALogP 4.02, HBA 5, HBD 1, PSA 48.95, QED 0.53
Compound (SMILES): Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
InChIKey: OCJYIGYOJCODJL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.96, ALogP 5.56, HBA 2, HBD 0, PSA 6.48, QED 0.56
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2ccccc2O)cc1
InChIKey: PVNKTEVKLYEYIV-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 539.48, ALogP 4.56, HBA 6, HBD 3, PSA 99.1, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2cccc(O)c2)cc1
InChIKey: GCGKFTIWTCUWFE-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 539.48, ALogP 4.56, HBA 6, HBD 3, PSA 99.1, QED 0.31
Compound (SMILES): CCCCCCCCCCOc1cncc(CC(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: CXNUSEYMNGPVLV-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 423.38, ALogP 3.83, HBA 4, HBD 4, PSA 137.18, QED 0.26
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)N1Cc2ccccc2C1
InChIKey: OGAUNANMKAMDND-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2L receptor expressed in rat C6 cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 453.63, ALogP 5.58, HBA 3, HBD 0, PSA 26.79, QED 0.42
Compound (SMILES): CC(C)c1ccccc1N1CCN(CCCCCC(=O)N2Cc3ccccc3C2)CC1
InChIKey: PMNCKMIDVRPAGM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2L receptor expressed in rat C6 cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 419.61, ALogP 5.03, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)N2Cc3ccccc3C2)CC1
InChIKey: OMGFHJJVBNGXBW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2L receptor expressed in rat C6 cells
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 407.56, ALogP 3.92, HBA 4, HBD 0, PSA 36.02, QED 0.62
Compound (SMILES): CSc1ccccc1N1CCN(CCCCCC(=O)N2CCc3ccccc3C2)CC1
InChIKey: XAAGODSBJUUWCQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2L receptor expressed in rat C6 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 437.65, ALogP 4.68, HBA 4, HBD 0, PSA 26.79, QED 0.44
Compound (SMILES): N=C(N)Nc1nc(-c2ccccc2)c2ccccc2n1
InChIKey: WNJKNADHWJKYGZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.3, ALogP 2.6, HBA 3, HBD 3, PSA 87.68, QED 0.49
Compound (SMILES): CN1CCN(c2cc(N)nc(N)n2)CC1
InChIKey: RBHNSRTVBDSNLG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 208.27, ALogP -0.61, HBA 6, HBD 2, PSA 84.3, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cn(CC(F)(F)F)nc2[C@@H]2CCC(Cl)(Cl)C[C@H]2C(=O)NC2(C#N)CC2)cc1
InChIKey: DSHIORGRZXPVSN-IAGOWNOFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 563.43, ALogP 4.75, HBA 6, HBD 1, PSA 104.85, QED 0.51
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: MFUWMPKHVOQTMZ-HSZRJFAPSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human cloned Alpha-1B adrenoceptor expressed in CHO cells
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 449.55, ALogP 4.03, HBA 6, HBD 1, PSA 58.18, QED 0.47
Compound (SMILES): CNc1noc2c(-c3ccc4c(C(C)C)nncc4c3)c(C)ccc12
InChIKey: YMBFUJAHKNUKLJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 332.41, ALogP 4.91, HBA 5, HBD 1, PSA 63.84, QED 0.58
Compound (SMILES): Cc1ccc2c(N)noc2c1-c1ccc2c(N3CCOC[C@@H]3C)nncc2c1
InChIKey: HLWJGXQCGMRQQG-ZDUSSCGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 375.43, ALogP 3.55, HBA 7, HBD 1, PSA 90.3, QED 0.57
Compound (SMILES): CNc1noc2c(-c3ccc4c(OC(C)C)nncc4c3)c(C)ccc12
InChIKey: XYVMIKBYRGFIJE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 348.41, ALogP 4.58, HBA 6, HBD 1, PSA 73.07, QED 0.58
Compound (SMILES): CC(=O)Nc1noc2c(-c3ccc4c(N5CCOC[C@@H]5C)nncc4c3)c(C)ccc12
InChIKey: UCBHJGKWEAXEKC-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 417.47, ALogP 3.93, HBA 7, HBD 1, PSA 93.38, QED 0.54
Compound (SMILES): CNc1noc2c(-c3ccc4c(N5CCOC[C@@H]5C)nncc4c3)c(Cl)ccc12
InChIKey: FPNJQEAHFJNZFI-LBPRGKRZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 409.88, ALogP 4.36, HBA 7, HBD 1, PSA 76.31, QED 0.54
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: XUIIKFGFIJCVMT-LBPRGKRZSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Stabilization of recombinant human wild type TTR expressed in Escherichia coli BL21 (DE3) assessed as inhibition of amyloid beta formation by measuring turbidity preincubated for 30 mins followed by lowering pH from 7.2 to 4.4 measured after 72 hrs by microplate spectrophotometric method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 776.87, ALogP 4.56, HBA 4, HBD 3, PSA 92.78, QED 0.39
Compound (SMILES): Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)CC4)C=C3)c1
InChIKey: LYPFDBRUNKHDGX-LWQDQPMZSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus NS2B-NS3 protease by cell based assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 680.76, ALogP 9.76, HBA 6, HBD 6, PSA 138.28, QED 0.11
Compound (SMILES): CCCCCCCCCCCCOc1cncc(CC(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: QQFXMPQFWVHIMP-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 451.44, ALogP 4.61, HBA 4, HBD 4, PSA 137.18, QED 0.21
Compound (SMILES): CCCCCCc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: ZCVGKIMKEYSBKN-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 351.28, ALogP 1.15, HBA 3, HBD 3, PSA 121.77, QED 0.35
Compound (SMILES): S=C(NCc1ccco1)Nc1ccc(Cl)cc1
InChIKey: QTEYPAXEBVFYCM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 266.75, ALogP 3.42, HBA 2, HBD 2, PSA 37.2, QED 0.84
Compound (SMILES): COc1ccccc1NC(=S)NCc1ccco1
InChIKey: QWSMHDHCWJOETE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 262.33, ALogP 2.77, HBA 3, HBD 2, PSA 46.43, QED 0.83
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)N1CCc2ccccc2C1
InChIKey: LZWDVLLURPUKQS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2L receptor expressed in rat C6 cells
Measurement: Ki = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 467.66, ALogP 5.62, HBA 3, HBD 0, PSA 26.79, QED 0.4
Compound (SMILES): CC(C)c1ccccc1N1CCN(CCCCCC(=O)N2CCc3ccccc3C2)CC1
InChIKey: QDZRLBZZELBOIJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2L receptor expressed in rat C6 cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 433.64, ALogP 5.08, HBA 3, HBD 0, PSA 26.79, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)N2CCc3ccccc3C2)CC1
InChIKey: FHJHQELIOHZJNR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 421.59, ALogP 3.96, HBA 4, HBD 0, PSA 36.02, QED 0.6
Compound (SMILES): CSc1ccccc1N1CCN(CCCCCC(=O)NCc2ccccc2)CC1
InChIKey: HHJZLMLSFAAFSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 411.62, ALogP 4.41, HBA 4, HBD 1, PSA 35.58, QED 0.46
Compound (SMILES): COc1ccc(C(=O)c2ccccc2)c(O)c1
InChIKey: DXGLGDHPHMLXJC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 228.25, ALogP 2.63, HBA 3, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): c1ccc2nc3c(nc2c1)c1ccccc1n3CCN1CCOCC1
InChIKey: MFVLXWUDVQMAHA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 332.41, ALogP 3.07, HBA 5, HBD 0, PSA 43.18, QED 0.58
Compound (SMILES): CN1CCN(c2cc(N3CCCC3)nc(N)n2)CC1
InChIKey: YSAYBGMJMWXFOR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 262.36, ALogP 0.41, HBA 6, HBD 1, PSA 61.52, QED 0.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: OYOJPGJCPOXGEB-QBAAMSOUSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ1 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 1541.68
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)O
InChIKey: LZIFLRQJFWVNPC-NBGMAUTBSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ2 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 1568.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: XWQVQFBTSBCKLI-FKXNDIMNSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ2 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 2518.92
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O
InChIKey: AJXONGJARXYRDO-YVNDNENWSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ1 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 448.43, ALogP -3.16, HBA 8, HBD 8, PSA 245.45, QED 0.13
Compound (SMILES): CNc1noc2c(-c3ccc4c(NC(C)C)nncc4c3)c(C)ccc12
InChIKey: ZWPJNBTUVZEJGC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 347.42, ALogP 4.61, HBA 6, HBD 2, PSA 75.87, QED 0.56
Compound (SMILES): CC[C@H](C)Nc1nncc2cc(-c3c(C)ccc4c(NC)noc34)ccc12
InChIKey: LIQUKCBVEIEJGE-ZDUSSCGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 361.45, ALogP 5, HBA 6, HBD 2, PSA 75.87, QED 0.52
Compound (SMILES): CC(C)Nc1noc2c(-c3ccc4c(N5CCOC[C@@H]5C)nncc4c3)c(Cl)ccc12
InChIKey: FLEVSYIGMCAFBK-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 437.93, ALogP 5.14, HBA 7, HBD 1, PSA 76.31, QED 0.47
Compound (SMILES): CNc1noc2c(-c3ccc4c(N5CCOC[C@H]5C)nncc4c3)c(C)ccc12
InChIKey: RXQPWAXTLUQACC-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 389.46, ALogP 4.01, HBA 7, HBD 1, PSA 76.31, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(O[C@H](C)C(F)(F)F)nncc2c1
InChIKey: XANMCBRIKIVXBI-CYBMUJFWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 415.42, ALogP 4.83, HBA 4, HBD 1, PSA 64.11, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(-c3ccccc3)nncc2c1
InChIKey: LQXUFIFTFVOCHC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 6292 nM (pChEMBL 5.199999809265137)
Descriptors: MW 379.46, ALogP 5.16, HBA 3, HBD 1, PSA 54.88, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(-c3ccccc3C)nncc2c1
InChIKey: GQXMJOSCBRZMKE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.49, ALogP 5.47, HBA 3, HBD 1, PSA 54.88, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(OC(C)C)cncc2c1
InChIKey: DKHCMNUPWHVUKS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 360.46, ALogP 4.89, HBA 3, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): CNC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChIKey: DEDWFQACIHPQHF-BDVNFPICSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE by Ellman's method
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 248.19, ALogP -0.91, HBA 7, HBD 1, PSA 109.16, QED 0.51
Compound (SMILES): CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1
InChIKey: YNNUSGIPVFPVBX-NHCUHLMSSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 343.9, ALogP 5.1, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc2c(s1)CCCc1nc(NC(=O)C(C)(C)C)sc1-2
InChIKey: JNKRLLOIKZMSCK-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Binding affinity to human CFTR F508 deletion mutant expressed in FRT cells assessed as increase in iodine influx after 16 to 20 hrs by fluorescence assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 463.03, ALogP 6.15, HBA 7, HBD 2, PSA 76.14, QED 0.49
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2ccccc2F)cc1
InChIKey: REAHNDOSRQJMDW-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 541.47, ALogP 4.99, HBA 5, HBD 2, PSA 78.87, QED 0.34
Compound (SMILES): O=P(O)(O)C(Cc1ccc(Cl)cc1Cl)(Cc1ccc(Cl)cc1Cl)P(=O)(O)O
InChIKey: HOUGVWVFZPBNCB-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 494.03, ALogP 5.14, HBA 2, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): CCCOCCCNC(=S)Nc1cc(OC)c(Cl)cc1OC
InChIKey: BRLQYFVZAZKHIB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA dependent DNA polymerase activity of HIV1 BH10 recombinant reverse transcriptase p66/p51 assessed as residual enzyme activity
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 346.88, ALogP 3.46, HBA 4, HBD 2, PSA 51.75, QED 0.53
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)NCc1ccccc1
InChIKey: LQFAQQWXFSOOQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 441.62, ALogP 5.35, HBA 3, HBD 1, PSA 35.58, QED 0.43
Compound (SMILES): CC(C)c1ccccc1N1CCN(CCCCCC(=O)NCc2ccccc2)CC1
InChIKey: LFCSRKWDQRKALF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 407.6, ALogP 4.81, HBA 3, HBD 1, PSA 35.58, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)NCc2ccccc2)CC1
InChIKey: NBHVDHJFXJDAKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 395.55, ALogP 3.69, HBA 4, HBD 1, PSA 44.81, QED 0.62
Compound (SMILES): CSc1ccccc1N1CCN(CCCCCC(=O)NCc2ccncc2)CC1
InChIKey: RNTITYGCQNKQBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 412.6, ALogP 3.8, HBA 5, HBD 1, PSA 48.47, QED 0.48
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1
InChIKey: FDLYAMZZIXQODN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant PARP2 by flashplate scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 434.47, ALogP 2.35, HBA 4, HBD 1, PSA 86.37, QED 0.68
Compound (SMILES): Cc1csc2c(N3CCN(C(=O)NC(C)(C)C)CC3)ncnc12
InChIKey: LTFFUMIEGIJWTG-UHFFFAOYSA-N
Target: DNA polymerase (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P06856
Assay: Inhibition Assay: A rapid plate DNA synthesis assay was performed using optimized conditions. Briefly, a 1.2:1 ratio of a 20-mer oligonucleotide primer (5′-GCGAATGAATGACCGCTGAC-3′, SEQ ID No. 1) and a 5′-end biotinylated 100-mer oligonucleotide template (5′-Biotin-AGCACTATTGACATTACAGAGTCGCCTTGGCTCTCTGGCTGTTCGTTGCGGGCTCCGCG TGCGTTGGCTTCGGTCGTCCCGTCAGCGGTCATTCATTGGC-3′) were annealed and loaded into a 96-well microtiter streptavidin-coated plate (Streptawell plates, Roche Applied Science, Indianapolis, Ind., USA) at 5 pmol/well. The wells were incubated at 37 C for 90 min, and washed with 100 L PBS. The reaction was conducted in low salt buffer (20 mM Tris-HCl pH 7.4, 3 mM MgCl2, 0.1 mM EDTA, 0.5 mM DTT, 2% glycerol, 40 ug/mL BSA, 5 uM dNTPs, 1 uM digoxigenin-11-2′-deoxyuridine-5′-triphosphate (DIG-dUTP, Roche Applied Science) with 1 μL vaccinia infected cell lysate or 1 uL of in vitro translated E9 DNA polymerase. The reaction plates were incubated at 37° C
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 333.46, ALogP 2.63, HBA 5, HBD 1, PSA 61.36, QED 0.87
Compound (SMILES): CN(C)CCNC(=O)c1cc2c(s1)-c1ccc(Cl)cc1SC2
InChIKey: ITESNYBWKVFAEV-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 8310 nM (pChEMBL 5.079999923706055)
Descriptors: MW 352.91, ALogP 3.97, HBA 4, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): O=C(O)c1cc(-c2cccs2)nc2ccc(Br)cc12
InChIKey: KYHKYEUYJZTRCP-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.19, ALogP 4.42, HBA 3, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): CN1CCN(c2cc(NCc3ccccc3)nc(N)n2)CC1
InChIKey: GXRZHULPUGZJMQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 298.39, ALogP 1.42, HBA 6, HBD 2, PSA 70.31, QED 0.89
Compound (SMILES): CN1CCN(c2cc(-c3ccccc3)nc(N)n2)CC1
InChIKey: NIJGWJIOMPHDBP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 269.35, ALogP 1.48, HBA 5, HBD 1, PSA 58.28, QED 0.89
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O
InChIKey: YTNSANDMIXPEOB-RMIALFOJSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ2 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 462.46, ALogP -2.82, HBA 8, HBD 7, PSA 236.66, QED 0.14
Compound (SMILES): CN[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: YGZHTJCMFNVSDW-RMIALFOJSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ2 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 462.46, ALogP -2.9, HBA 8, HBD 8, PSA 231.46, QED 0.12
Compound (SMILES): O=C(NCc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChIKey: XCUJUZNXFHRMEC-UMSGYPCISA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuchE after 60 mins by carbamylation assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 324.29, ALogP 0.66, HBA 7, HBD 1, PSA 109.16, QED 0.63
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2ccc(F)c(F)c2F)cc1
InChIKey: SVZCHDXRIPMIIX-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 577.45, ALogP 5.27, HBA 5, HBD 2, PSA 78.87, QED 0.29
Compound (SMILES): C[S+](CCCCCCCCCCC(=O)O)CC(P(=O)([O-])O)P(=O)(O)O
InChIKey: ASWAAJGFVMCORC-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 420.4, ALogP 1.88, HBA 4, HBD 4, PSA 155.19, QED 0.18
Compound (SMILES): CCOCCOCCCc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: QXIGQZJDVTWRPJ-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 397.3, ALogP 0.01, HBA 5, HBD 3, PSA 140.23, QED 0.25
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)NCc1ccncc1
InChIKey: RIZPYDSXCAUQAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 442.61, ALogP 4.75, HBA 4, HBD 1, PSA 48.47, QED 0.46
Compound (SMILES): CC(C)c1ccccc1N1CCN(CCCCCC(=O)NCc2ccncc2)CC1
InChIKey: MNZXUJMLYMHIPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 408.59, ALogP 4.2, HBA 4, HBD 1, PSA 48.47, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)NCc2ccncc2)CC1
InChIKey: LYXSWTNSYIVEPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 396.54, ALogP 3.09, HBA 5, HBD 1, PSA 57.7, QED 0.63
Compound (SMILES): CSc1ccccc1N1CCN(CCCCCC(=O)NCc2ccc(C#N)cc2)CC1
InChIKey: YNLUQPIXLUASOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 436.63, ALogP 4.28, HBA 5, HBD 1, PSA 59.37, QED 0.44
Compound (SMILES): Cc1c(/N=C/c2cc(Br)cc(Br)c2O)cccc1C(=O)O
InChIKey: ARODOYFAWYMBKK-CNHKJKLMSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 413.06, ALogP 4.67, HBA 3, HBD 2, PSA 69.89, QED 0.72
Compound (SMILES): COc1ccc(-c2cc(N3CCN(C)CC3)nc(N)n2)cc1
InChIKey: XVSFXGNIAZCOPM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from wild type human histamine H4 receptor transfected in HEK293T cells after 1.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 299.38, ALogP 1.49, HBA 6, HBD 1, PSA 67.51, QED 0.93
Compound (SMILES): CN1CCN(c2cc(-c3ccc(Cl)cc3)nc(N)n2)CC1
InChIKey: YYUPHZVTHXGIJI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor E182'5.46Q mutant transfected in HEK293T cells after 1.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 303.8, ALogP 2.13, HBA 5, HBD 1, PSA 58.28, QED 0.92
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O
InChIKey: XMNHLAFMWAEDQB-RMIALFOJSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ2 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 461.47, ALogP -3.37, HBA 8, HBD 8, PSA 251.24, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O
InChIKey: QKIPWEADEMCLIX-RMIALFOJSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ2 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 462.46, ALogP -2.77, HBA 8, HBD 8, PSA 245.45, QED 0.12
Compound (SMILES): O=C(NCc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1cccc2ccccc12
InChIKey: FNQRGNSSQPUDON-KAOXLYBCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE by Ellman's method
Measurement: IC50 = 37600 nM (pChEMBL 4.420000076293945)
Descriptors: MW 433.46, ALogP 3.46, HBA 6, HBD 1, PSA 83.09, QED 0.62
Compound (SMILES): O=C(NCc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccc2ccccc2c1
InChIKey: ZKKWDQNOQFTGCW-KAOXLYBCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE by Ellman's method
Measurement: IC50 = 43400 nM (pChEMBL 4.360000133514404)
Descriptors: MW 433.46, ALogP 3.46, HBA 6, HBD 1, PSA 83.09, QED 0.62
Compound (SMILES): O=C(NCc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: GWAJAKWZRRYDDO-ZFFYZDHPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE by Ellman's method
Measurement: IC50 = 51600 nM (pChEMBL 4.289999961853027)
Descriptors: MW 459.5, ALogP 3.97, HBA 6, HBD 1, PSA 83.09, QED 0.56
Compound (SMILES): O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCNCC1
InChIKey: RNGVSSIIHLHHSN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Antagonist activity at mouse histamine H4 receptor expressed in HEK293 cells assessed as inhibition of histamine-induced intracellular calcium elevation by FLIPR assay
Measurement: EC50 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 263.73, ALogP 1.87, HBA 2, HBD 2, PSA 48.13, QED 0.83
Compound (SMILES): O=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1ccc2c(c1)OCO2
InChIKey: WQMYHVQXLJIIHO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of human cloned muscarinic M1 expressed in CHO cells by FLIPR assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 429.52, ALogP 3.42, HBA 5, HBD 2, PSA 62.83, QED 0.63
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(OC3CCNCC3)c21
InChIKey: BGZVXNSBCSLMND-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of MSK1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 329.36, ALogP 1.21, HBA 9, HBD 2, PSA 116.91, QED 0.73
Compound (SMILES): N#Cc1ccc(CNC(=O)CCCCCN2CCN(c3ccccc3-c3ccccc3)CC2)cc1
InChIKey: BQEDZLDNNBDKDS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 466.63, ALogP 5.22, HBA 4, HBD 1, PSA 59.37, QED 0.42
Compound (SMILES): CC(C)c1ccccc1N1CCN(CCCCCC(=O)NCc2ccc(C#N)cc2)CC1
InChIKey: IJMJZSNLRMYGOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 432.61, ALogP 4.68, HBA 4, HBD 1, PSA 59.37, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)NCc2ccc(C#N)cc2)CC1
InChIKey: SNFMJRXRMXDLSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 420.56, ALogP 3.57, HBA 5, HBD 1, PSA 68.6, QED 0.6