lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: DRUGMATRIX: Estrogen ERalpha radioligand binding (ligand: [3H] Estradiol)
Measurement: Ki = 6754 nM (pChEMBL 5.170000076293945)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCC(O)CO
InChIKey: ZWXBEUSAAVHLFW-DLOIKSOESA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of full length human N-terminal His6-tagged CDK6/N-terminal GST-tagged CyclinD3 expressed in sf21 cells after 10 mins in presence of [gamma32P]ATP by beta counting method
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 351.36, ALogP 1.55, HBA 6, HBD 4, PSA 103.18, QED 0.49
Compound (SMILES): CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: JSDXOWVAHXDYCU-VXSYNFHWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.59, ALogP -1.84, HBA 13, HBD 4, PSA 202.86, QED 0.14
Compound (SMILES): O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: GCYXEGSPUDSZJY-PTNGSMBKSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK3 beta Activity Measured in Biochemical System Using Microfluidics - 2046-10_Inhibitor_Dose_DryPowder_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 449.52, ALogP 3.9, HBA 7, HBD 3, PSA 113.08, QED 0.4
Compound (SMILES): Fc1cccc2c1CCC1(CCN(c3ccc(-c4nnc(Cc5cccnc5)o4)nn3)CC1)O2
InChIKey: ANTRYADYILUHOS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 458.5, ALogP 4.02, HBA 8, HBD 0, PSA 90.06, QED 0.45
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1Cc1ccccn1
InChIKey: DNKYHHFCPXKFIY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 366.81, ALogP 2.89, HBA 5, HBD 1, PSA 72.68, QED 0.61
Compound (SMILES): O=C(O)[C@]12C[C@H]1CN(C1CC[C@]3(Cc4ccccc4Cc4ccccc43)C1)C2
InChIKey: GPWMNUXSJDSCAV-NZICPMOKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat cortical membrane by liquid scintillation counting
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 373.5, ALogP 4.03, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): O=C(O)C1CN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: CXDSZAINFKAKPN-AKRCKQFNSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat cortical membrane by liquid scintillation counting
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 347.46, ALogP 3.64, HBA 2, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): CCOc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
InChIKey: KEHHITQKYDEZMU-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 309.41, ALogP 4.63, HBA 4, HBD 1, PSA 39.08, QED 0.72
Compound (SMILES): CN1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc5ccccc45)c3c2)CC1
InChIKey: OQGLQARWXJXSKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]LSD from human cloned 5HT2C receptor expressed in human HeLa cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 406.51, ALogP 3.3, HBA 5, HBD 1, PSA 69.3, QED 0.57
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)c1n[nH]c2ccc(N3CCNCC3)cc12
InChIKey: FYOVZCDHYOEKDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]LSD from human cloned 5HT2C receptor expressed in human HeLa cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 392.48, ALogP 2.96, HBA 5, HBD 2, PSA 78.09, QED 0.56
Compound (SMILES): O=C(O)C1=CCN(C2CCC3(Cc4ccccc4Oc4ccccc43)C2)CC1
InChIKey: NYWUAMYWDNANQG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Displacement of [3H]pyrilamine from histamine H1 receptor in Sprague-Dawley rat cortical membrane by liquid scintillation counting
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 375.47, ALogP 4.54, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4ccccc4)c3)c2cc1OC
InChIKey: XMINJNABOBQTEQ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Competition Binding Assay: Competition binding assays used herein were developed, validated and performed as described in Fabian et al., Nature Biotechnology 2005, 23, 329-336. Kinases were produced as fusions to T7 phage (See, Fabian et al. or WO04/015142) or alternatively, the kinases were expressed in HEK-293 cells and subsequently tagged with DNA for PCR detection (See, WO08/005310). For the binding assays, streptavidin-coated magnetic beads were treated with biotinylated affinity ligands for 30 min at room temperature to generate affinity resins. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce non-specific binding. Binding reactions were assembled by combining kinase, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). Test compounds were prepared as 100× stocks in DMSO and rapidly diluted into the aqueous environment. DMSO was added to control assays lacking a test compound. Primary screen interactions were performed in polypropylene 384-well plates in a final volume of 34 μL, while Kd determinations were performed in polystyrene 96-well plates in a final volume of 135 μL. The assay plates were incubated at room temperature with shaking for 1 hour, long enough for binding reactions to reach equilibrium, and the affinity beads were washed extensively with wash buffer (1×PBS, 0.05% Tween 20) to remove unbound protein. The beads were then resuspended in elution buffer (1×PBS, 0.05% Tween 20, 2 μM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 min. The kinase concentration in the eluates was measured by quantitative PCR. Each kinase was tested individually against each compound. KdS were determined using eleven serial threefold dilutions.
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 416.44, ALogP 5.08, HBA 6, HBD 2, PSA 94.6, QED 0.45
Compound (SMILES): O=C(O)C1CN(C2CCC3(Cc4ccccc4Oc4ccccc43)C2)C1
InChIKey: IRGGYSVFJCBILG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat cortical membrane by liquid scintillation counting
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 349.43, ALogP 3.84, HBA 3, HBD 1, PSA 49.77, QED 0.89
Compound (SMILES): Cc1ccc(-n2c(-c3ccc(Cl)cc3)n[nH]c2=S)c(C)c1
InChIKey: GVWFFULEODWIHN-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.83, ALogP 4.87, HBA 3, HBD 1, PSA 33.61, QED 0.68
Compound (SMILES): Cn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCNCC3)ccc21
InChIKey: IKUNVINCAHHDMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]LSD from human cloned 5HT2C receptor expressed in human HeLa cells
Measurement: Ki = 3648 nM (pChEMBL 5.440000057220459)
Descriptors: MW 406.51, ALogP 2.97, HBA 6, HBD 1, PSA 67.23, QED 0.57
Compound (SMILES): N[C@H]1CCSSC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: VZYRMNZEFCZSER-BVSLBCMMSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Displacement of [3H]AL-11 from human IRAP expressed in CHO-K1 cells after 30 mins by liquid scintillation counting in absence of 30 mM EDTA/600 uM 1,10-Phe
Measurement: Ki = 1265 nM (pChEMBL 5.900000095367432)
Descriptors: MW 560.7, ALogP 1.35, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): O=C(O)C1(F)CCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)CC1
InChIKey: VCLTUEPMXZBALZ-FHZUCYEKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat cortical membrane by liquid scintillation counting
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 393.5, ALogP 4.51, HBA 2, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): O=C(O)C1CCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)CC1
InChIKey: YSGLQQUCJIOYSX-TUXUZCGSSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat cortical membrane by liquid scintillation counting
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 375.51, ALogP 4.42, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CC(C)n1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCNCC3)ccc21
InChIKey: YKEFFXDXDCCGLC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]LSD from human cloned 5HT2C receptor expressed in human HeLa cells
Measurement: Ki = 1075 nM (pChEMBL 5.96999979019165)
Descriptors: MW 434.57, ALogP 4.01, HBA 6, HBD 1, PSA 67.23, QED 0.53
Compound (SMILES): CN1CCN(c2ccc3[nH]nc(S(=O)(=O)c4ccccc4)c3c2)CC1
InChIKey: SVLOBFJUUCMSOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]LSD from human cloned 5HT2C receptor expressed in human HeLa cells
Measurement: Ki = 3067 nM (pChEMBL 5.510000228881836)
Descriptors: MW 356.45, ALogP 2.15, HBA 5, HBD 1, PSA 69.3, QED 0.78
Compound (SMILES): CC(C)Cn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCNCC3)ccc21
InChIKey: JJOOPJBXZHKRLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]LSD from human cloned 5HT2C receptor expressed in human HeLa cells
Measurement: Ki = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 448.59, ALogP 4.09, HBA 6, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): O=C(O)C1=CCCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: SKOALCKWENTDHG-TUXUZCGSSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat cortical membrane by liquid scintillation counting
Measurement: Ki = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 373.5, ALogP 4.34, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)c1nn(Cc2ccccc2)c2ccc(N3CCNCC3)cc12
InChIKey: CPKUIKQUAANRIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]LSD from human cloned 5HT2C receptor expressed in human HeLa cells
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 482.61, ALogP 4.48, HBA 6, HBD 1, PSA 67.23, QED 0.4
Compound (SMILES): FC(F)(F)c1nc2ccccc2n2c(-c3ccc(Cl)cc3)nnc12
InChIKey: PEOTYDSXVIEYAM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.72, ALogP 4.62, HBA 4, HBD 0, PSA 43.08, QED 0.5
Compound (SMILES): C=CCCCCCCCCC(=O)O
InChIKey: FRPZMMHWLSIFAZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 184.28, ALogP 3.38, HBA 1, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O
InChIKey: CRDNMYFJWFXOCH-YPKPFQOOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 262.27, ALogP 2.66, HBA 3, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1cc(F)c(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c(F)c1
InChIKey: JCJSAFZMXVQVBR-PMACEKPBSA-N
Target: Ephrin type-A receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21709
Assay: Inhibition of EPHA1
Measurement: IC50 = 95.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 534.57, ALogP 5.17, HBA 7, HBD 1, PSA 78.24, QED 0.34
Compound (SMILES): NC(=S)N/N=C/C=C/c1ccccc1
InChIKey: SHUQFXIRXYXNOZ-HCFISPQYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 205.29, ALogP 1.52, HBA 2, HBD 2, PSA 50.41, QED 0.45
Compound (SMILES): O=C1c2ccc(Cl)cc2-n2c1nc1ccccc1c2=O
InChIKey: KHONZILMMZKIQL-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in human U87 MG cells using L-Trp as substrate after 8 hrs
Measurement: IC50 = 957 nM (pChEMBL 6.019999980926514)
Descriptors: MW 282.69, ALogP 2.58, HBA 4, HBD 0, PSA 51.96, QED 0.5
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: DRUGMATRIX: Glucocorticoid radioligand binding (ligand: [3H] Dexamethasone)
Measurement: IC50 = 2.232 nM (pChEMBL 8.649999618530273)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCC(O)CO
InChIKey: ZWXBEUSAAVHLFW-DLOIKSOESA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3beta (unknown origin) after 10 mins in presence of [gamma32P]ATP by beta counting method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 351.36, ALogP 1.55, HBA 6, HBD 4, PSA 103.18, QED 0.49
Compound (SMILES): CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: JSDXOWVAHXDYCU-VXSYNFHWSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.59, ALogP -1.84, HBA 13, HBD 4, PSA 202.86, QED 0.14
Compound (SMILES): O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: GCYXEGSPUDSZJY-PTNGSMBKSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK3 beta Activity Measured in Biochemical System Using Microfluidics - 2046-10_Inhibitor_Dose_DryPowder_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 449.52, ALogP 3.9, HBA 7, HBD 3, PSA 113.08, QED 0.4
Compound (SMILES): Fc1cccc2c1CCC1(CCN(c3ccc(-c4nnc(Cc5cccnc5)o4)nn3)CC1)O2
InChIKey: ANTRYADYILUHOS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 458.5, ALogP 4.02, HBA 8, HBD 0, PSA 90.06, QED 0.45
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1Cc1ccccn1
InChIKey: DNKYHHFCPXKFIY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 366.81, ALogP 2.89, HBA 5, HBD 1, PSA 72.68, QED 0.61
Compound (SMILES): O=C(O)[C@]12C[C@H]1CN(C1CC[C@]3(Cc4ccccc4Cc4ccccc43)C1)C2
InChIKey: GPWMNUXSJDSCAV-NZICPMOKSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Displacement of [3H]pyrilamine from histamine H1 receptor in Sprague-Dawley rat cortical membrane by liquid scintillation counting
Measurement: Ki = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 373.5, ALogP 4.03, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): O=C(O)C1CN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: CXDSZAINFKAKPN-AKRCKQFNSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Displacement of [3H]pyrilamine from histamine H1 receptor in Sprague-Dawley rat cortical membrane by liquid scintillation counting
Measurement: Ki = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 347.46, ALogP 3.64, HBA 2, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): CN1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc5ccccc45)c3c2)CC1
InChIKey: OQGLQARWXJXSKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human cloned 5HT7 receptor expressed in human HeLa cells
Measurement: Ki = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 406.51, ALogP 3.3, HBA 5, HBD 1, PSA 69.3, QED 0.57
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)c1n[nH]c2ccc(N3CCNCC3)cc12
InChIKey: FYOVZCDHYOEKDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human cloned 5HT7 receptor expressed in human HeLa cells
Measurement: Ki = 1563 nM (pChEMBL 5.809999942779541)
Descriptors: MW 392.48, ALogP 2.96, HBA 5, HBD 2, PSA 78.09, QED 0.56
Compound (SMILES): O=C(O)C1=CCN(C2CCC3(Cc4ccccc4Oc4ccccc43)C2)CC1
InChIKey: NYWUAMYWDNANQG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 375.47, ALogP 4.54, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): O=C(O)C1CN(C2CCC3(Cc4ccccc4Oc4ccccc43)C2)C1
InChIKey: IRGGYSVFJCBILG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Displacement of [3H]pyrilamine from histamine H1 receptor in Sprague-Dawley rat cortical membrane by liquid scintillation counting
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 349.43, ALogP 3.84, HBA 3, HBD 1, PSA 49.77, QED 0.89
Compound (SMILES): Cc1ccc(-n2c(-c3ccc(Cl)cc3)n[nH]c2=S)c(C)c1
InChIKey: GVWFFULEODWIHN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 315.83, ALogP 4.87, HBA 3, HBD 1, PSA 33.61, QED 0.68
Compound (SMILES): Cn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCNCC3)ccc21
InChIKey: IKUNVINCAHHDMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human cloned 5HT7 receptor expressed in human HeLa cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 406.51, ALogP 2.97, HBA 6, HBD 1, PSA 67.23, QED 0.57
Compound (SMILES): N[C@H]1CCSSC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: VZYRMNZEFCZSER-BVSLBCMMSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of catalytic activity of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 560.7, ALogP 1.35, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): O=C(O)C1(F)CCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)CC1
InChIKey: VCLTUEPMXZBALZ-FHZUCYEKSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Displacement of [3H]pyrilamine from histamine H1 receptor in Sprague-Dawley rat cortical membrane by liquid scintillation counting
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 393.5, ALogP 4.51, HBA 2, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): O=C(O)C1CCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)CC1
InChIKey: YSGLQQUCJIOYSX-TUXUZCGSSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Displacement of [3H]pyrilamine from histamine H1 receptor in Sprague-Dawley rat cortical membrane by liquid scintillation counting
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 375.51, ALogP 4.42, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CC(C)n1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCNCC3)ccc21
InChIKey: YKEFFXDXDCCGLC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human cloned 5HT7 receptor expressed in human HeLa cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 434.57, ALogP 4.01, HBA 6, HBD 1, PSA 67.23, QED 0.53
Compound (SMILES): CN1CCN(c2ccc3[nH]nc(S(=O)(=O)c4ccccc4)c3c2)CC1
InChIKey: SVLOBFJUUCMSOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human cloned 5HT7 receptor expressed in human HeLa cells
Measurement: Ki = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 356.45, ALogP 2.15, HBA 5, HBD 1, PSA 69.3, QED 0.78
Compound (SMILES): CC(C)Cn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCNCC3)ccc21
InChIKey: JJOOPJBXZHKRLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human cloned 5HT7 receptor expressed in human HeLa cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.59, ALogP 4.09, HBA 6, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): O=C(O)C1=CCCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: SKOALCKWENTDHG-TUXUZCGSSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Displacement of [3H]pyrilamine from histamine H1 receptor in Sprague-Dawley rat cortical membrane by liquid scintillation counting
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 373.5, ALogP 4.34, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)c1nn(Cc2ccccc2)c2ccc(N3CCNCC3)cc12
InChIKey: CPKUIKQUAANRIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human cloned 5HT7 receptor expressed in human HeLa cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 482.61, ALogP 4.48, HBA 6, HBD 1, PSA 67.23, QED 0.4
Compound (SMILES): FC(F)(F)c1nc2ccccc2n2c(-c3ccc(Cl)cc3)nnc12
InChIKey: PEOTYDSXVIEYAM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 348.72, ALogP 4.62, HBA 4, HBD 0, PSA 43.08, QED 0.5
Compound (SMILES): C=CCCCCCCCCC(=O)O
InChIKey: FRPZMMHWLSIFAZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 184.28, ALogP 3.38, HBA 1, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O
InChIKey: CRDNMYFJWFXOCH-YPKPFQOOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 262.27, ALogP 2.66, HBA 3, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1cc(F)c(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c(F)c1
InChIKey: JCJSAFZMXVQVBR-PMACEKPBSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-raf
Measurement: IC50 = 8.52 nM (pChEMBL 8.069999694824219)
Descriptors: MW 534.57, ALogP 5.17, HBA 7, HBD 1, PSA 78.24, QED 0.34
Compound (SMILES): NC(=S)N/N=C/C=C/c1ccccc1
InChIKey: SHUQFXIRXYXNOZ-HCFISPQYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 205.29, ALogP 1.52, HBA 2, HBD 2, PSA 50.41, QED 0.45
Compound (SMILES): O=C1c2ccc(Cl)cc2-n2c1nc1ccccc1c2=O
InChIKey: KHONZILMMZKIQL-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) expressed in HEK293 cells using L-Trp as substrate after 8 hrs
Measurement: IC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 282.69, ALogP 2.58, HBA 4, HBD 0, PSA 51.96, QED 0.5
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: DRUGMATRIX: Glucocorticoid radioligand binding (ligand: [3H] Dexamethasone)
Measurement: Ki = 1.014 nM (pChEMBL 8.989999771118164)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: JSDXOWVAHXDYCU-VXSYNFHWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.59, ALogP -1.84, HBA 13, HBD 4, PSA 202.86, QED 0.14
Compound (SMILES): O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: GCYXEGSPUDSZJY-PTNGSMBKSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of receptor Tyrosine kinase A, TrkA (nerve growth factor receptor)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 449.52, ALogP 3.9, HBA 7, HBD 3, PSA 113.08, QED 0.4
Compound (SMILES): Fc1cccc2c1CCC1(CCN(c3ccc(-c4nnc(Cc5cccnc5)o4)nn3)CC1)O2
InChIKey: ANTRYADYILUHOS-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1 by rat microsomal assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 458.5, ALogP 4.02, HBA 8, HBD 0, PSA 90.06, QED 0.45
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1Cc1ccccn1
InChIKey: DNKYHHFCPXKFIY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 366.81, ALogP 2.89, HBA 5, HBD 1, PSA 72.68, QED 0.61
Compound (SMILES): O=C(O)[C@]12C[C@H]1CN(C1CC[C@]3(Cc4ccccc4Cc4ccccc43)C1)C2
InChIKey: GPWMNUXSJDSCAV-NZICPMOKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 373.5, ALogP 4.03, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): O=C(O)C1CN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: CXDSZAINFKAKPN-AKRCKQFNSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 347.46, ALogP 3.64, HBA 2, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): CN1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc5ccccc45)c3c2)CC1
InChIKey: OQGLQARWXJXSKS-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]LSD from human cloned alpha2A adrenergic receptor expressed in human HeLa cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 406.51, ALogP 3.3, HBA 5, HBD 1, PSA 69.3, QED 0.57
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)c1n[nH]c2ccc(N3CCNCC3)cc12
InChIKey: FYOVZCDHYOEKDE-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]LSD from human cloned alpha2A adrenergic receptor expressed in human HeLa cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 392.48, ALogP 2.96, HBA 5, HBD 2, PSA 78.09, QED 0.56
Compound (SMILES): O=C(O)C1=CCN(C2CCC3(Cc4ccccc4Oc4ccccc43)C2)CC1
InChIKey: NYWUAMYWDNANQG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 375.47, ALogP 4.54, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): O=C(O)C1CN(C2CCC3(Cc4ccccc4Oc4ccccc43)C2)C1
InChIKey: IRGGYSVFJCBILG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 349.43, ALogP 3.84, HBA 3, HBD 1, PSA 49.77, QED 0.89
Compound (SMILES): Cn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCNCC3)ccc21
InChIKey: IKUNVINCAHHDMJ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]LSD from human cloned alpha2A adrenergic receptor expressed in human HeLa cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 406.51, ALogP 2.97, HBA 6, HBD 1, PSA 67.23, QED 0.57
Compound (SMILES): N[C@H]1CCSSC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: VZYRMNZEFCZSER-BVSLBCMMSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of catalytic activity of human recombinant aminopeptidase N expressed in HEK293 cells
Measurement: Ki = 7245 nM (pChEMBL 5.139999866485596)
Descriptors: MW 560.7, ALogP 1.35, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): O=C(O)C1(F)CCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)CC1
InChIKey: VCLTUEPMXZBALZ-FHZUCYEKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 393.5, ALogP 4.51, HBA 2, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): O=C(O)C1CCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)CC1
InChIKey: YSGLQQUCJIOYSX-TUXUZCGSSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 375.51, ALogP 4.42, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CC(C)n1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCNCC3)ccc21
InChIKey: YKEFFXDXDCCGLC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]LSD from human cloned alpha2A adrenergic receptor expressed in human HeLa cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 434.57, ALogP 4.01, HBA 6, HBD 1, PSA 67.23, QED 0.53
Compound (SMILES): CN1CCN(c2ccc3[nH]nc(S(=O)(=O)c4ccccc4)c3c2)CC1
InChIKey: SVLOBFJUUCMSOY-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]LSD from human cloned alpha2A adrenergic receptor expressed in human HeLa cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 356.45, ALogP 2.15, HBA 5, HBD 1, PSA 69.3, QED 0.78
Compound (SMILES): CC(C)Cn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCNCC3)ccc21
InChIKey: JJOOPJBXZHKRLQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]LSD from human cloned alpha2A adrenergic receptor expressed in human HeLa cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.59, ALogP 4.09, HBA 6, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): O=C(O)C1=CCCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: SKOALCKWENTDHG-TUXUZCGSSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 373.5, ALogP 4.34, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)c1nn(Cc2ccccc2)c2ccc(N3CCNCC3)cc12
InChIKey: CPKUIKQUAANRIQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]LSD from human cloned alpha2A adrenergic receptor expressed in human HeLa cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 482.61, ALogP 4.48, HBA 6, HBD 1, PSA 67.23, QED 0.4
Compound (SMILES): FC(F)(F)c1nc2ccccc2n2c(-c3ccc(Cl)cc3)nnc12
InChIKey: PEOTYDSXVIEYAM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 348.72, ALogP 4.62, HBA 4, HBD 0, PSA 43.08, QED 0.5
Compound (SMILES): C=CCCCCCCCCC(=O)O
InChIKey: FRPZMMHWLSIFAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 184.28, ALogP 3.38, HBA 1, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O
InChIKey: CRDNMYFJWFXOCH-YPKPFQOOSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 262.27, ALogP 2.66, HBA 3, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1cc(F)c(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c(F)c1
InChIKey: JCJSAFZMXVQVBR-PMACEKPBSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 534.57, ALogP 5.17, HBA 7, HBD 1, PSA 78.24, QED 0.34
Compound (SMILES): NC(=S)N/N=C/C=C/c1ccccc1
InChIKey: SHUQFXIRXYXNOZ-HCFISPQYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Reversible mixed-type inhibition of mushroom tyrosinase by Lineweaver-Burk plot analysis
Measurement: Ki = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 205.29, ALogP 1.52, HBA 2, HBD 2, PSA 50.41, QED 0.45
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: DRUGMATRIX: Lipoxygenase 15-LO enzyme inhibition (substrate: Linoleic acid)
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: JSDXOWVAHXDYCU-VXSYNFHWSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.59, ALogP -1.84, HBA 13, HBD 4, PSA 202.86, QED 0.14
Compound (SMILES): O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: GCYXEGSPUDSZJY-PTNGSMBKSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2 cyclin A
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 449.52, ALogP 3.9, HBA 7, HBD 3, PSA 113.08, QED 0.4
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): O=C(O)[C@]12C[C@H]1CN(C1CC[C@]3(Cc4ccccc4Cc4ccccc43)C1)C2
InChIKey: GPWMNUXSJDSCAV-NZICPMOKSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 373.5, ALogP 4.03, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): O=C(O)C1CN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: CXDSZAINFKAKPN-AKRCKQFNSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 347.46, ALogP 3.64, HBA 2, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): CN1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc5ccccc45)c3c2)CC1
InChIKey: OQGLQARWXJXSKS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]LSD from human cloned dopamine D2 receptor expressed in human HeLa cells
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 406.51, ALogP 3.3, HBA 5, HBD 1, PSA 69.3, QED 0.57
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)c1n[nH]c2ccc(N3CCNCC3)cc12
InChIKey: FYOVZCDHYOEKDE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]LSD from human cloned dopamine D2 receptor expressed in human HeLa cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 392.48, ALogP 2.96, HBA 5, HBD 2, PSA 78.09, QED 0.56
Compound (SMILES): O=C(O)C1=CCN(C2CCC3(Cc4ccccc4Oc4ccccc43)C2)CC1
InChIKey: NYWUAMYWDNANQG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as inhibition of intracellular calcium accumulation by aequorin assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 375.47, ALogP 4.54, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): O=C(O)C1CN(C2CCC3(Cc4ccccc4Oc4ccccc43)C2)C1
InChIKey: IRGGYSVFJCBILG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 349.43, ALogP 3.84, HBA 3, HBD 1, PSA 49.77, QED 0.89
Compound (SMILES): Cn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCNCC3)ccc21
InChIKey: IKUNVINCAHHDMJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]LSD from human cloned dopamine D2 receptor expressed in human HeLa cells
Measurement: Ki = 2243 nM (pChEMBL 5.650000095367432)
Descriptors: MW 406.51, ALogP 2.97, HBA 6, HBD 1, PSA 67.23, QED 0.57
Compound (SMILES): O=C(O)C1(F)CCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)CC1
InChIKey: VCLTUEPMXZBALZ-FHZUCYEKSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 393.5, ALogP 4.51, HBA 2, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): O=C(O)C1CCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)CC1
InChIKey: YSGLQQUCJIOYSX-TUXUZCGSSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 375.51, ALogP 4.42, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CC(C)n1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCNCC3)ccc21
InChIKey: YKEFFXDXDCCGLC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]LSD from human cloned dopamine D2 receptor expressed in human HeLa cells
Measurement: Ki = 2036 nM (pChEMBL 5.690000057220459)
Descriptors: MW 434.57, ALogP 4.01, HBA 6, HBD 1, PSA 67.23, QED 0.53
Compound (SMILES): CN1CCN(c2ccc3[nH]nc(S(=O)(=O)c4ccccc4)c3c2)CC1
InChIKey: SVLOBFJUUCMSOY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]LSD from human cloned dopamine D2 receptor expressed in human HeLa cells
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 356.45, ALogP 2.15, HBA 5, HBD 1, PSA 69.3, QED 0.78
Compound (SMILES): CC(C)Cn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCNCC3)ccc21
InChIKey: JJOOPJBXZHKRLQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]LSD from human cloned dopamine D2 receptor expressed in human HeLa cells
Measurement: Ki = 1903 nM (pChEMBL 5.71999979019165)
Descriptors: MW 448.59, ALogP 4.09, HBA 6, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): O=C(O)C1=CCCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: SKOALCKWENTDHG-TUXUZCGSSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 373.5, ALogP 4.34, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)c1nn(Cc2ccccc2)c2ccc(N3CCNCC3)cc12
InChIKey: CPKUIKQUAANRIQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]LSD from human cloned dopamine D2 receptor expressed in human HeLa cells
Measurement: Ki = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 482.61, ALogP 4.48, HBA 6, HBD 1, PSA 67.23, QED 0.4
Compound (SMILES): FC(F)(F)c1nc2ccccc2n2c(-c3ccc(Cl)cc3)nnc12
InChIKey: PEOTYDSXVIEYAM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.72, ALogP 4.62, HBA 4, HBD 0, PSA 43.08, QED 0.5
Compound (SMILES): C=CCCCCCCCCC(=O)O
InChIKey: FRPZMMHWLSIFAZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 184.28, ALogP 3.38, HBA 1, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O
InChIKey: CRDNMYFJWFXOCH-YPKPFQOOSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 262.27, ALogP 2.66, HBA 3, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: DRUGMATRIX: Opiate kappa (OP2, KOP) radioligand binding (ligand: [3H] Diprenorphine)
Measurement: IC50 = 20096 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: JSDXOWVAHXDYCU-VXSYNFHWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.59, ALogP -1.84, HBA 13, HBD 4, PSA 202.86, QED 0.14