lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc2ccccc2c1
InChIKey: PXTOBFKTYOPTQD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 307.38, ALogP 3.17, HBA 5, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): O=C(O)C1Nc2ccccc2C2C=CCC12
InChIKey: WRJCENKZISEXPF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 215.25, ALogP 2.23, HBA 2, HBD 2, PSA 49.33, QED 0.71
Compound (SMILES): C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: GKNPSSNBBWDAGH-UHFFFAOYSA-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 340.44, ALogP 2.7, HBA 3, HBD 1, PSA 46.53, QED 0.69
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 reverse transcriptase Y181C mutant expressed in Escherichia coli BL21
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
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: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat cloned 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
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: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 342.13, ALogP 4.48, HBA 5, HBD 0, PSA 78.67, QED 0.46
Compound (SMILES): CN1CCN(c2ccnc(N)n2)CC1
InChIKey: XEKHYAPKOUIALX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK cell membranes
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 193.25, ALogP -0.19, HBA 5, HBD 1, PSA 58.28, QED 0.67
Compound (SMILES): c1ccc(OCCNC[C@@H]2CO[C@@H](c3ccccc3)CO2)cc1
InChIKey: MBDYMQCXLMADKW-RTBURBONSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human cloned alpha1D 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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human cloned alpha1D adrenoceptor expressed in CHO cells
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human cloned alpha1D adrenoceptor expressed in CHO cells
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human cloned alpha1D adrenoceptor expressed in CHO cells
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human cloned alpha1D adrenoceptor expressed in CHO cells
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human cloned alpha1D adrenoceptor expressed in CHO cells
Measurement: Ki = 3.631 nM (pChEMBL 8.4399995803833)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human cloned alpha1D adrenoceptor expressed in CHO cells
Measurement: Ki = 1.148 nM (pChEMBL 8.9399995803833)
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 = 9830.6 nM (pChEMBL 5.010000228881836)
Descriptors: MW 390.96, ALogP 5.56, HBA 2, HBD 0, PSA 6.48, QED 0.56
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)N1Cc2ccccc2C1
InChIKey: OGAUNANMKAMDND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat cloned 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
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: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat cloned 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
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: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat cloned 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 179 nM (pChEMBL 6.75)
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: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat cloned 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 32.9 nM (pChEMBL 7.480000019073486)
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: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
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 H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
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 human Cathepsin K
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human cloned alpha1D adrenoceptor expressed in CHO cells
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 449.55, ALogP 4.03, HBA 6, HBD 1, PSA 58.18, QED 0.47
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 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 776.87, ALogP 4.56, HBA 4, HBD 3, PSA 92.78, QED 0.39
Compound (SMILES): S=C(NCc1ccco1)Nc1ccc(Cl)cc1
InChIKey: QTEYPAXEBVFYCM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 266.75, ALogP 3.42, HBA 2, HBD 2, PSA 37.2, QED 0.84
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)N1CCc2ccccc2C1
InChIKey: LZWDVLLURPUKQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat cloned 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 3.81 nM (pChEMBL 8.420000076293945)
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: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat cloned 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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: 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 = 22 nM (pChEMBL 7.659999847412109)
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: 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 = 33 nM (pChEMBL 7.480000019073486)
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: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 398.11 nM (pChEMBL 6.400000095367432)
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: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
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: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as effect on forskolin-induced cAMP accumulation after 6 hrs
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 PDZ1-2 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
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 PDZ3 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
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 PDZ1 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 2518.92
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(O[C@H](C)C(F)(F)F)nncc2c1
InChIKey: XANMCBRIKIVXBI-CYBMUJFWSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 6048 nM (pChEMBL 5.21999979019165)
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: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 1335 nM (pChEMBL 5.880000114440918)
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: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
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): CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1
InChIKey: YNNUSGIPVFPVBX-NHCUHLMSSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.9, ALogP 5.1, HBA 2, HBD 0, PSA 12.47, QED 0.72
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 at 616 nM using dTTP substrate by steady state kinetic assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
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: 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 = 503 nM (pChEMBL 6.300000190734863)
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: 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 = 9.2 nM (pChEMBL 8.039999961853027)
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: 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 = 226 nM (pChEMBL 6.650000095367432)
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: 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 = 64 nM (pChEMBL 7.190000057220459)
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 tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of histidine-tagged recombinant tankyrase-1 by flashplate scintillation proximity assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 434.47, ALogP 2.35, HBA 4, HBD 1, PSA 86.37, QED 0.68
Compound (SMILES): CN(C)CCNC(=O)c1cc2c(s1)-c1ccc(Cl)cc1SC2
InChIKey: ITESNYBWKVFAEV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
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: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
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), 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 = 98 nM (pChEMBL 7.010000228881836)
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), Rattus norvegicus
UniProt: Q91ZY1
Assay: Displacement of [3H]histamine from rat histamine H4 receptor expressed in HEK293 cells
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 269.35, ALogP 1.48, HBA 5, HBD 1, PSA 58.28, QED 0.89
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)NCc1ccncc1
InChIKey: RIZPYDSXCAUQAK-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 = 185 nM (pChEMBL 6.730000019073486)
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: 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 = 21 nM (pChEMBL 7.679999828338623)
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: 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 = 501 nM (pChEMBL 6.300000190734863)
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: 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 = 5.3 nM (pChEMBL 8.279999732971191)
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: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 413.06, ALogP 4.67, HBA 3, HBD 2, PSA 69.89, QED 0.72
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 wild type human histamine H4 receptor transfected in HEK293T cells after 1.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 303.8, ALogP 2.13, HBA 5, HBD 1, PSA 58.28, QED 0.92
Compound (SMILES): O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCNCC1
InChIKey: RNGVSSIIHLHHSN-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 = 25.7 nM (pChEMBL 7.590000152587891)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of human cloned muscarinic M3 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
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: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 expressed in Sf9 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat cloned 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
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: 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 = 20 nM (pChEMBL 7.699999809265137)
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: 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 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 420.56, ALogP 3.57, HBA 5, HBD 1, PSA 68.6, QED 0.6
Compound (SMILES): CSc1ccccc1N1CCN(CCCCCC(=O)NCc2ccc(OS(C)(=O)=O)cc2)CC1
InChIKey: DINBMKNNYLFNIR-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 505.71, ALogP 3.75, HBA 7, HBD 1, PSA 78.95, QED 0.27
Compound (SMILES): CN(C)CCCOc1ccc(CCNC(=O)c2cc(Br)c[nH]2)cc1Br
InChIKey: MOWCGUQGNSAZSR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of cloned adrenergic Alpha-1D receptor
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 473.21, ALogP 3.84, HBA 3, HBD 2, PSA 57.36, QED 0.54
Compound (SMILES): COc1ccc(Cc2ccc3nc(O)cc(C)c3c2)cc1S(=O)(=O)O
InChIKey: WGEZAODXRMUXFG-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Competitive inhibition of recombinant phosphatase activity of Cdc25B catalytic domain expressed in Escherichia coli BL21(DE3) using OMFP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 359.4, ALogP 3.09, HBA 5, HBD 2, PSA 96.72, QED 0.69
Compound (SMILES): N#CC1=C(SCc2ccccc2)SC(c2ccccc2O)NC1=O
InChIKey: CBPDTXHHGBVEIJ-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: FP Assay: The FP assay was then adapted for HTS and used to screen ~120,000 small molecule library for compounds that displaced probe 5 from the T4 binding of TTR. The FP assay was performed in 384-well plate using very low concentration of probe 5 (1.5 nM) and TTR (50 nM) in a 10 μL assay volume. A detergent (0.01% Triton-X100) was added to the assay buffer to avoid any false positive hits from promiscuous, aggregate-based inhibitors. The assay demonstrated robust performance, with a very good dynamic range (−70-230 mP) and a Z′ factor in the range of 0.57-0.78 (FIGS. 4A and 4B). "Hits" were defined as compounds that resulted in at least 50% decrease in fluorescence polarization and demonstrated relative fluorescence between 70 and 130%. Many fluorescence quenchers and enhancers having less than 70% and greater than 130% total fluorescence relative to a control, respectively, were excluded from the hit list. 200 compounds were designated as positive hits (0.167% hit rate).
Measurement: IC50 = 4786 nM (pChEMBL 5.320000171661377)
Descriptors: MW 354.46, ALogP 3.92, HBA 5, HBD 2, PSA 73.12, QED 0.87
Compound (SMILES): CN1CCN(c2nc(N)nc3c2CCc2ccccc2-3)CC1
InChIKey: CEUMRIVIGREJGB-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine 2 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 295.39, ALogP 1.58, HBA 5, HBD 1, PSA 58.28, QED 0.87
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)CCc1ccccc1-2
InChIKey: RUYAYUXGAJYOPE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Displacement of [3H]histamine from rat histamine H4 receptor expressed in HEK293 cells
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 281.36, ALogP 1.23, HBA 5, HBD 2, PSA 67.07, QED 0.82
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)Cc1ccccc1-2
InChIKey: UXPDQPNIBOHOSD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Displacement of [3H]histamine from rat histamine H4 receptor expressed in HEK293 cells
Measurement: Ki = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 267.34, ALogP 1.04, HBA 5, HBD 2, PSA 67.07, QED 0.69
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)CCCc1ccccc1-2
InChIKey: KUZRWWLVBUPCRK-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 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 295.39, ALogP 1.62, HBA 5, HBD 2, PSA 67.07, QED 0.84
Compound (SMILES): Nc1nc2c(c(N3CC[C@@H](N)C3)n1)CCCc1ccccc1-2
InChIKey: SDTRYHWIXVHTLM-GFCCVEGCSA-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 = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 295.39, ALogP 1.75, HBA 5, HBD 2, PSA 81.06, QED 0.84
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2CCCc2ccccc2-3)C1
InChIKey: ZNRXWEGEMFPRJE-CYBMUJFWSA-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 = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 309.42, ALogP 2.01, HBA 5, HBD 2, PSA 67.07, QED 0.89
Compound (SMILES): CCCCC#Cc1ccc(-c2c(C)c(C(=O)NN3CCCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: JBHSRXZIGNHKIP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 529.54, ALogP 7.28, HBA 5, HBD 1, PSA 50.16, QED 0.27
Compound (SMILES): CCCCC#Cc1ccc(-c2c(C)c(C(=O)NCCCCCC)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: ZEHUYBWWQFCQPB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 516.54, ALogP 8.07, HBA 4, HBD 1, PSA 46.92, QED 0.22
Compound (SMILES): CCCCC#Cc1ccc(-c2c(C)c(C(=O)NC3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: INWIVGQRMMWWQD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 514.52, ALogP 7.82, HBA 4, HBD 1, PSA 46.92, QED 0.27
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC(C)(C)C)s1
InChIKey: YQBGGIBQNAEWKM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 515.51, ALogP 6.74, HBA 5, HBD 1, PSA 50.16, QED 0.39
Compound (SMILES): N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: MSWZFWKMSRAUBD-IVMDWMLBSA-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 179.17, ALogP -3.25, HBA 6, HBD 5, PSA 116.17, QED 0.29
Compound (SMILES): CCOC(=O)C(Cc1ccccc1)C(=O)Nc1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: SCDFUEMRXCQRSO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to human platelet GPIIb/IIIa receptor
Measurement: IC50 = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 530.63, ALogP 4, HBA 7, HBD 3, PSA 126.97, QED 0.16
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(NC(=O)c3ccccc3)ccc21
InChIKey: DENPNXDAJOUNRS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to human platelet GPIIb/IIIa receptor
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 430.51, ALogP 3.89, HBA 5, HBD 3, PSA 100.67, QED 0.41
Compound (SMILES): CCOC(=O)CCC(=O)Nc1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: NFDSFSRYJVNLCI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to human platelet GPIIb/IIIa receptor
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 454.53, ALogP 2.92, HBA 7, HBD 3, PSA 126.97, QED 0.3
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(NC(=O)CCC(=O)O)ccc21
InChIKey: UTTIMXNRMSCOLR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to human platelet GPIIb/IIIa receptor
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 426.47, ALogP 2.44, HBA 6, HBD 4, PSA 137.97, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCOCOC2)cc1
InChIKey: LEJNWIFUYPPOMU-DMTNHVFBSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateARV2/SF2) (HIV-1)
UniProt: P03369
Assay: Enzyme Inhibition Assay: Enzyme inhibitory assay utilizes a protocol described by Toth and Marshall (Toth, M. V.; Marshall G.R. A simple, continuous fluormetric assay for HIV protease. Int. J. Pep. Protein Res. 1990, 36, 544-550).
Measurement: Ki = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 550.67, ALogP 2.8, HBA 8, HBD 2, PSA 123.63, QED 0.41
Compound (SMILES): CC(C)CNc1cc(/C=C/c2ccccc2)nc(NCC(C)C)n1
InChIKey: TWHWYSFOXCTYIS-ZHACJKMWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human HEC1 cells assessed as inhibition of estrogen-induced transcriptional activity after 24 hrs by reporter gene assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 324.47, ALogP 4.78, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): COc1ccc2c(c1)CC[C@@H]1CN(CC[C@H]3CC[C@H](NC(=O)c4ccc5ccccc5c4)CC3)CCN21
InChIKey: PTRAWPOMIAVCDX-HCLMJZEPSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Inhibition of [3H]-PD 128907 binding to Dopamine receptor D3 in rat ventral striatum
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 497.68, ALogP 5.66, HBA 4, HBD 1, PSA 44.81, QED 0.48
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc2ccccc2c1)[C@H]1CCc2nc(N)sc2C1
InChIKey: ZIWNVFRTTBQUSJ-NRFANRHFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from D1-like receptor in Sprague-Dawley rat striatum
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 436.63, ALogP 4.66, HBA 5, HBD 2, PSA 71.25, QED 0.48
Compound (SMILES): Cc1c(C(=O)NN2CC3CCCC3C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC(C)(C)C)s1
InChIKey: NFIWLNMDHVXQJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 158.4 nM (pChEMBL 6.800000190734863)
Descriptors: MW 541.55, ALogP 6.99, HBA 5, HBD 1, PSA 50.16, QED 0.36
Compound (SMILES): Cc1nc(-c2ccc(O)c(O)c2)cs1
InChIKey: NAJCJNKRIQETEO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 207.25, ALogP 2.53, HBA 4, HBD 2, PSA 53.35, QED 0.71
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NC(=O)c2ccc3ccccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: QKVIHOUAEYBMIJ-OPXMRZJTSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from D1-like receptor in Sprague-Dawley rat striatum
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 490.72, ALogP 5.83, HBA 5, HBD 2, PSA 71.25, QED 0.42
Compound (SMILES): CCCCN(CC[C@H]1CC[C@H](NC(=O)c2ccc3ccccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: XLKUVKBPRSKDBI-MZBJOSPHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]PD128907 from dopamine D3 receptor in Sprague-Dawley rat ventral striatum
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 504.74, ALogP 6.22, HBA 5, HBD 2, PSA 71.25, QED 0.36
Compound (SMILES): CC(C)CCN(CC[C@H]1CC[C@H](NC(=O)c2ccc3ccccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: OLVLMWXYVZNIPP-CAVYSCNFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from D1-like receptor in Sprague-Dawley rat striatum
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 518.77, ALogP 6.46, HBA 5, HBD 2, PSA 71.25, QED 0.34
Compound (SMILES): N=C(N)N/N=C/C1=C(Cl)c2ccccc2CC1
InChIKey: OOCGRYVVXPBNID-FRKPEAEDSA-N
Target: Envelope glycoprotein gp70 (SINGLE PROTEIN), Mouse mammary tumor virus (strain GR) (MMTV)
UniProt: P03374
Assay: Inhibition of estradiol-induced coactivator peptide SRC1 binding to estrogen receptor alpha expressed in human HEC1 cells after 24 hrs by luciferase based mammalian two-hybrid assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 248.72, ALogP 2.05, HBA 2, HBD 3, PSA 74.26, QED 0.43
Compound (SMILES): Nc1nc2c(s1)C[C@@H](N(CCC1CCCCC1)CC[C@H]1CC[C@H](NC(=O)c3ccc4ccccc4c3)CC1)CC2
InChIKey: QCKRGEPENASGES-ARVREXMNSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from D1-like receptor in Sprague-Dawley rat striatum
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 558.84, ALogP 7.39, HBA 5, HBD 2, PSA 71.25, QED 0.29
Compound (SMILES): Nc1nc2c(s1)C[C@@H](NCC[C@H]1CC[C@H](NC(=O)c3ccc4ccccc4c3)CC1)CC2
InChIKey: NAJAFAGBGXSZLZ-HSQYWUDLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from D1-like receptor in Sprague-Dawley rat striatum
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 448.64, ALogP 4.7, HBA 5, HBD 3, PSA 80.04, QED 0.51
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NC(=O)c2cc3ccccc3o2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: WTWMPEGOAVNGOY-JBACZVJFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from D1-like receptor in Sprague-Dawley rat striatum
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 480.68, ALogP 5.42, HBA 6, HBD 2, PSA 84.39, QED 0.45
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c2ccccc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: VEYJQJYLFDMMTQ-BUWVWOCESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from D1-like receptor in Sprague-Dawley rat striatum
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 466.7, ALogP 5.07, HBA 5, HBD 2, PSA 71.25, QED 0.51
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC2CC2)s1
InChIKey: PZSBYWQVUJSNFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 72.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 499.47, ALogP 6.11, HBA 5, HBD 1, PSA 50.16, QED 0.44
Compound (SMILES): Cc1c(C(=O)NN2CC3CCCC3C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC2CC2)s1
InChIKey: MFHVXZORFVWLAQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 104.8 nM (pChEMBL 6.980000019073486)
Descriptors: MW 525.51, ALogP 6.35, HBA 5, HBD 1, PSA 50.16, QED 0.4
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC2CCCC2)s1
InChIKey: KZZWGXVRXBWXJW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 527.52, ALogP 6.89, HBA 5, HBD 1, PSA 50.16, QED 0.38
Compound (SMILES): Cc1c(C(=O)NN2CC3CCCC3C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC2CCCC2)s1
InChIKey: QAEWAHLAMDQNLZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 99.3 nM (pChEMBL 7)
Descriptors: MW 553.56, ALogP 7.13, HBA 5, HBD 1, PSA 50.16, QED 0.35
Compound (SMILES): CCOC(=O)C(O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C
InChIKey: QMMAGKWGLWQMID-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of LPS-stimulated PGE2 production by radioimmunoassay
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 431.49, ALogP 3.59, HBA 6, HBD 1, PSA 85.6, QED 0.6
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2Nc2cccc(Br)c2)cc1OC
InChIKey: UBTYCNQJENOQFV-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Displacement of FITC-BIM-1 fluorescent probe from PKCtheta by fluorescence polarization competition displacement method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 410.27, ALogP 5.14, HBA 5, HBD 1, PSA 67.17, QED 0.63
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC2CCCCC2)s1
InChIKey: RWYPKJWNXKZUNI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 442.4 nM (pChEMBL 6.349999904632568)
Descriptors: MW 541.55, ALogP 7.28, HBA 5, HBD 1, PSA 50.16, QED 0.35
Compound (SMILES): Cc1c(C(=O)NN2CC3CCCC3C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CC2CCCCC2)s1
InChIKey: UVLAMOAOUZDNJJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 293.6 nM (pChEMBL 6.53000020980835)
Descriptors: MW 567.59, ALogP 7.52, HBA 5, HBD 1, PSA 50.16, QED 0.33
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCCc2ccccc2)s1
InChIKey: LLWJMTCYPFQWGT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 563.55, ALogP 7.33, HBA 5, HBD 1, PSA 50.16, QED 0.25
Compound (SMILES): COCC#Cc1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: GAGOJPYNDDUOKV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 142.7 nM (pChEMBL 6.849999904632568)
Descriptors: MW 503.46, ALogP 5.34, HBA 6, HBD 1, PSA 59.39, QED 0.48
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc1ccc(-c2ccccc2)cc1
InChIKey: CZRQOVSWQHBFTO-KCHLEUMXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B(40 residues)-NS3 (185 residues) protease preincubated for 30 mins followed by ABz-nKRR-AMC addition and measured after 30 mins by fluorescence method
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 608.79, ALogP 1.07, HBA 7, HBD 8, PSA 218.31, QED 0.04
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3sccc3n2)c1
InChIKey: XXLAEKOWCYJOKK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 313.38, ALogP 2.9, HBA 6, HBD 1, PSA 58.48, QED 0.79
Compound (SMILES): COc1ccc(Cc2cc3cc(OC)ccc3cc2-c2cccnc2)cc1
InChIKey: VQUARJCMNGAQJX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 355.44, ALogP 5.51, HBA 3, HBD 0, PSA 31.35, QED 0.47
Compound (SMILES): CCOCC#Cc1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: SROCTROBBQZOCL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 517.48, ALogP 5.73, HBA 6, HBD 1, PSA 59.39, QED 0.34