lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cccc3ccccc23)c1
InChIKey: BFNCJMURTMZBTE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 303.41, ALogP 4.89, HBA 1, HBD 2, PSA 39.12, QED 0.53
Compound (SMILES): CN1CCN=C1Cc1cccnc1
InChIKey: YXPIBYSOCFGTHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: The binding affinity towards 5-hydroxytryptamine 5A receptor; No affinity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 175.24, ALogP 0.97, HBA 3, HBD 0, PSA 28.49, QED 0.67
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CNS(=O)(=O)c1ccccc1)CCn1cc2c2ccccc21
InChIKey: ADVDNJCNXOTAHZ-NRFANRHFSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of Protein kinase C eta
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 580.67, ALogP 3.93, HBA 7, HBD 2, PSA 111.43, QED 0.31
Compound (SMILES): NC[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: JPLUPRIZLHXUPQ-INIZCTEOSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of Protein kinase C eta
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 440.5, ALogP 2.91, HBA 6, HBD 2, PSA 91.28, QED 0.45
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CN1CCOCC1)CCn1cc2c2ccccc21
InChIKey: CLHMTFQYMLYQME-FQEVSTJZSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of Protein kinase C eta
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 510.59, ALogP 3.28, HBA 7, HBD 1, PSA 77.73, QED 0.42
Compound (SMILES): OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1
InChIKey: HNKDAQNYMJNLCC-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Compound was tested for the displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1E receptor stably expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.57, ALogP 3.61, HBA 6, HBD 3, PSA 82, QED 0.35
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O
InChIKey: MBNGWHIJMBWFHU-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): CNC[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: ZEYTZKVCOZMUKL-KRWDZBQOSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of Protein kinase C eta
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 454.53, ALogP 3.17, HBA 6, HBD 2, PSA 77.29, QED 0.46
Compound (SMILES): CC(=O)Oc1cc(OC(C)=O)c2c(=O)cc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1
InChIKey: MABQMQKDSPCURQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 454.39, ALogP 3.16, HBA 10, HBD 0, PSA 135.41, QED 0.42
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NC1CCNc2ccc(Cc3ccccc3)cc21
InChIKey: VTFUYBNMSGPAQU-QSAPEBAKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was tested for its ability to stimulate [35S]GTP-gamma-S, binding to membranes from C6 glioma cells stably expressing rat mu opioid receptor.
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 429.56, ALogP 4.14, HBA 4, HBD 4, PSA 87.38, QED 0.47
Compound (SMILES): CN1CCN(C2=Cc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIKey: OTKUTGIVEREJLL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.83, ALogP 4.19, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): C[S+]([O-])c1ccc(-c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1
InChIKey: IADKHNLYTDEPGD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of c-Jun N-terminal kinase 2-alpha 2
Measurement: IC50 = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 376.46, ALogP 5.29, HBA 2, HBD 1, PSA 51.74, QED 0.49
Compound (SMILES): CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC1CC1
InChIKey: XLZHXAXXJVKTFM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 100 nM (pChEMBL 7)
Descriptors: MW 412.96, ALogP 5.6, HBA 3, HBD 2, PSA 46.28, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2c(C)c(=O)n(C)c(=O)n2C)CC1
InChIKey: HIHZDNKKIUQQSC-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity against Alpha-2B adrenergic receptor from human clones.
Measurement: Ki = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 401.51, ALogP 1.03, HBA 8, HBD 1, PSA 71.74, QED 0.7
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2ccccc12
InChIKey: SHGLJXBLXNNCTE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): Cc1ccc(C[N+](C)(C)C)o1
InChIKey: KOWVJDFMEZKDDT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 154.23, ALogP 1.79, HBA 1, HBD 0, PSA 13.14, QED 0.59
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: HZZZZODVDSHQRG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 612.63, ALogP 3.55, HBA 8, HBD 3, PSA 143.14, QED 0.2
Compound (SMILES): CC(C)=C1c2ccccc2C=C(C2=CCN(C)CC2)c2ccccc21
InChIKey: BFTXVLUTUUBYLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine 2C receptor
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 327.47, ALogP 5.64, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccccc3o2)cc1OC
InChIKey: ZGHORMOOTZTQFL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): Cc1noc(C2CN3CCC2C3)n1
InChIKey: JRYHRRQEXVCFPV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro negative chronotropic effect on electrically driven guinea pig atria(mediated by Muscarinic M2 receptor)
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 179.22, ALogP 0.8, HBA 4, HBD 0, PSA 42.16, QED 0.64
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: FHSGULRVYLHXFO-FFNFELIASA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: In vitro inhibition of radioligand binding to human somatostatin receptor (hsst3) expressed in CHO cells.
Measurement: Kd = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 806.97, ALogP 1.13, HBA 8, HBD 8, PSA 227.85, QED 0.1
Compound (SMILES): Oc1cccc(N2CCN(Cc3ccccc3)CC2)c1
InChIKey: BISVFNHMXVNVMG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to Homo sapiens (human) dopamine D2S receptor
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 268.36, ALogP 2.71, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): CCC1(c2ccccc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: NDEBJOYSLDGPCZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was tested for Inhibition of HIV-1 RT activity.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 303.36, ALogP 4.36, HBA 3, HBD 0, PSA 31.23, QED 0.7
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCOCC2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIKey: DONMTDNLNMLOIC-OTWHNJEPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 527.62, ALogP -0.08, HBA 8, HBD 5, PSA 175.4, QED 0.24
Compound (SMILES): CC(/C=C/C=C(\C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=C\C(=O)O
InChIKey: JMPZTWDLOGTBPM-OUQSKUGOSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR beta
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 340.51, ALogP 6.27, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O
InChIKey: AIONOLUJZLIMTK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) by absorbance based assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 302.28, ALogP 2.52, HBA 6, HBD 3, PSA 96.22, QED 0.79
Compound (SMILES): C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1
InChIKey: HCZKYJDFEPMADG-TXEJJXNPSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) [Related pubchem assays: 887 (primary qHTS assay for 15hLO-1)]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 302.37, ALogP 3.57, HBA 4, HBD 4, PSA 80.92, QED 0.64
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CNCc1ccccc1)CCn1cc2c2ccccc21
InChIKey: RIXHNSFDUIBDSB-QHCPKHFHSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of src kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 530.63, ALogP 4.74, HBA 6, HBD 2, PSA 77.29, QED 0.33
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)[O-])n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12.[Na+]
InChIKey: YPURUCMVRRNPHJ-UHFFFAOYSA-M
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human peripheral leukocytes assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 5 mins by ELISA in absence of human serum albumin
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 587.19, ALogP 9.01, HBA 5, HBD 1, PSA 64.35, QED 0.17
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIKey: KKGQTZUTZRNORY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonism of human S1P-4 receptor expressed in CHO cells, 90-120 min in pH 7.4 using [35S]GTP-gamma-S as radioligand
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.48, ALogP 3.2, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: ZCBUQCWBWNUWSU-SFHVURJKSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Binding constant for MERTK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 468.56, ALogP 3.51, HBA 6, HBD 1, PSA 68.5, QED 0.46
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CN1CCCC1)CCn1cc2c2ccccc21
InChIKey: WORLFHNBHSSAJQ-FQEVSTJZSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of src kinase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 494.6, ALogP 4.05, HBA 6, HBD 1, PSA 68.5, QED 0.43
Compound (SMILES): c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIKey: DRGAZIDRYFYHIJ-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 233.27, ALogP 3.21, HBA 3, HBD 0, PSA 38.67, QED 0.68
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
InChIKey: XSYGBVSQKPLETJ-NSKBAKJYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain
Measurement: Ki = 2.94 nM (pChEMBL 8.529999732971191)
Descriptors: MW 401.45, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): c1ccc(-c2[nH]nc3ccccc23)cc1
InChIKey: MXBKCOLSUUYOHT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using L-tryptophan as substrate by methylene blue dye based spectrometric method
Measurement: IC50 = 19620 nM (pChEMBL 4.710000038146973)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cccc3ccccc23)c1
InChIKey: BFNCJMURTMZBTE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 303.41, ALogP 4.89, HBA 1, HBD 2, PSA 39.12, QED 0.53
Compound (SMILES): CN1CCN=C1Cc1cccnc1
InChIKey: YXPIBYSOCFGTHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: The binding affinity towards 5-hydroxytryptamine 6 receptor; No affinity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 175.24, ALogP 0.97, HBA 3, HBD 0, PSA 28.49, QED 0.67
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CNS(=O)(=O)c1ccccc1)CCn1cc2c2ccccc21
InChIKey: ADVDNJCNXOTAHZ-NRFANRHFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of src kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 580.67, ALogP 3.93, HBA 7, HBD 2, PSA 111.43, QED 0.31
Compound (SMILES): NC[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: JPLUPRIZLHXUPQ-INIZCTEOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of src kinase
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 440.5, ALogP 2.91, HBA 6, HBD 2, PSA 91.28, QED 0.45
Compound (SMILES): OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1
InChIKey: HNKDAQNYMJNLCC-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Compound was tested for the displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1F receptor stably expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.57, ALogP 3.61, HBA 6, HBD 3, PSA 82, QED 0.35
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O
InChIKey: MBNGWHIJMBWFHU-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) by fluorescence assay
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): CC(=O)Oc1cc(OC(C)=O)c2c(=O)cc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1
InChIKey: MABQMQKDSPCURQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 454.39, ALogP 3.16, HBA 10, HBD 0, PSA 135.41, QED 0.42
Compound (SMILES): CN1CCN(C2=Cc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIKey: OTKUTGIVEREJLL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity was evaluated by inhibition of [3H]spiperone binding to COS cells transfected with human dopamine D-2(long) receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 326.83, ALogP 4.19, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): C[S+]([O-])c1ccc(-c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1
InChIKey: IADKHNLYTDEPGD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 376.46, ALogP 5.29, HBA 2, HBD 1, PSA 51.74, QED 0.49
Compound (SMILES): CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC1CC1
InChIKey: XLZHXAXXJVKTFM-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 412.96, ALogP 5.6, HBA 3, HBD 2, PSA 46.28, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2c(C)c(=O)n(C)c(=O)n2C)CC1
InChIKey: HIHZDNKKIUQQSC-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity against Alpha-2C adrenergic receptor from human clones.
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 401.51, ALogP 1.03, HBA 8, HBD 1, PSA 71.74, QED 0.7
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2ccccc12
InChIKey: SHGLJXBLXNNCTE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: HZZZZODVDSHQRG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 612.63, ALogP 3.55, HBA 8, HBD 3, PSA 143.14, QED 0.2
Compound (SMILES): CC(C)=C1c2ccccc2C=C(C2=CCN(C)CC2)c2ccccc21
InChIKey: BFTXVLUTUUBYLQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity was evaluated as inhibition constant for dopamine D-2 receptor
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 327.47, ALogP 5.64, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccccc3o2)cc1OC
InChIKey: ZGHORMOOTZTQFL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): Cc1noc(C2CN3CCC2C3)n1
InChIKey: JRYHRRQEXVCFPV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: In vitro contraction of guinea pig myenteric plexus preparation (mediated by Muscarinic M3 receptor)
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 179.22, ALogP 0.8, HBA 4, HBD 0, PSA 42.16, QED 0.64
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: FHSGULRVYLHXFO-FFNFELIASA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro inhibition of radioligand binding to human somatostatin receptor (hsst4) expressed in CHO cells.
Measurement: Kd = 8913 nM (pChEMBL 5.050000190734863)
Descriptors: MW 806.97, ALogP 1.13, HBA 8, HBD 8, PSA 227.85, QED 0.1
Compound (SMILES): Oc1cccc(N2CCN(Cc3ccccc3)CC2)c1
InChIKey: BISVFNHMXVNVMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 268.36, ALogP 2.71, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCOCC2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIKey: DONMTDNLNMLOIC-OTWHNJEPSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of matrix metalloprotease-14
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 527.62, ALogP -0.08, HBA 8, HBD 5, PSA 175.4, QED 0.24
Compound (SMILES): CC(/C=C/C=C(\C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=C\C(=O)O
InChIKey: JMPZTWDLOGTBPM-OUQSKUGOSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Transcriptional activation in CV-1 cells expressing Retinoid X receptor RXR beta
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 340.51, ALogP 6.27, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O
InChIKey: AIONOLUJZLIMTK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.28, ALogP 2.52, HBA 6, HBD 3, PSA 96.22, QED 0.79
Compound (SMILES): C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1
InChIKey: HCZKYJDFEPMADG-TXEJJXNPSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 302.37, ALogP 3.57, HBA 4, HBD 4, PSA 80.92, QED 0.64
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)[O-])n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12.[Na+]
InChIKey: YPURUCMVRRNPHJ-UHFFFAOYSA-M
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human peripheral leukocytes assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 1 hr by ELISA in absence of human serum albumin
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 587.19, ALogP 9.01, HBA 5, HBD 1, PSA 64.35, QED 0.17
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIKey: KKGQTZUTZRNORY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonism of human S1P-5 receptor expressed in CHO cells, 90-120 min in pH 7.4 using [35S]GTP-gamma-S as radioligand
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.48, ALogP 3.2, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: ZCBUQCWBWNUWSU-SFHVURJKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding constant for MET kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 468.56, ALogP 3.51, HBA 6, HBD 1, PSA 68.5, QED 0.46
Compound (SMILES): c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIKey: DRGAZIDRYFYHIJ-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 233.27, ALogP 3.21, HBA 3, HBD 0, PSA 38.67, QED 0.68
Compound (SMILES): c1ccc(-c2[nH]nc3ccccc23)cc1
InChIKey: MXBKCOLSUUYOHT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cccc3ccccc23)c1
InChIKey: BFNCJMURTMZBTE-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.41, ALogP 4.89, HBA 1, HBD 2, PSA 39.12, QED 0.53
Compound (SMILES): CN1CCN=C1Cc1cccnc1
InChIKey: YXPIBYSOCFGTHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: The binding affinity towards 5-hydroxytryptamine 7 receptor; No affinity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 175.24, ALogP 0.97, HBA 3, HBD 0, PSA 28.49, QED 0.67
Compound (SMILES): OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1
InChIKey: HNKDAQNYMJNLCC-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Compound was tested for the displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 462.57, ALogP 3.61, HBA 6, HBD 3, PSA 82, QED 0.35
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O
InChIKey: MBNGWHIJMBWFHU-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHH9
Assay: Inhibition of human IP6K2 using insP6 as substrate preincubated for 15 mins followed by substrate and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): CC(=O)Oc1cc(OC(C)=O)c2c(=O)cc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1
InChIKey: MABQMQKDSPCURQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 454.39, ALogP 3.16, HBA 10, HBD 0, PSA 135.41, QED 0.42
Compound (SMILES): CN1CCN(C2=Cc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIKey: OTKUTGIVEREJLL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity was evaluated by inhibition of [3H]-spiperone binding to COS cells transfected with human dopamine D-4 receptor
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 326.83, ALogP 4.19, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC1CC1
InChIKey: XLZHXAXXJVKTFM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.96, ALogP 5.6, HBA 3, HBD 2, PSA 46.28, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2c(C)c(=O)n(C)c(=O)n2C)CC1
InChIKey: HIHZDNKKIUQQSC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Overall binding displacement in tissues containing only the Alpha-1A adrenergic receptor from rat submaxillary gland
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 401.51, ALogP 1.03, HBA 8, HBD 1, PSA 71.74, QED 0.7
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2ccccc12
InChIKey: SHGLJXBLXNNCTE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using acetylthiocholine iodide as substrate incubated for 20 to 60 mins followed by substrate addition by spectrophotometric Ellman method
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: HZZZZODVDSHQRG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 612.63, ALogP 3.55, HBA 8, HBD 3, PSA 143.14, QED 0.2
Compound (SMILES): CC(C)=C1c2ccccc2C=C(C2=CCN(C)CC2)c2ccccc21
InChIKey: BFTXVLUTUUBYLQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity was evaluated as inhibition constant for dopamine D-4 receptor
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 327.47, ALogP 5.64, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccccc3o2)cc1OC
InChIKey: ZGHORMOOTZTQFL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: FHSGULRVYLHXFO-FFNFELIASA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: In vitro inhibition of radioligand binding to human Somatostatin receptor type 5 expressed in CCL-39 cells.
Measurement: Kd = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 806.97, ALogP 1.13, HBA 8, HBD 8, PSA 227.85, QED 0.1
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCOCC2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIKey: DONMTDNLNMLOIC-OTWHNJEPSA-N
Target: Matrix metalloproteinase-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P51511
Assay: Inhibition of matrix metalloprotease-15
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 527.62, ALogP -0.08, HBA 8, HBD 5, PSA 175.4, QED 0.24
Compound (SMILES): CC(/C=C/C=C(\C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=C\C(=O)O
InChIKey: JMPZTWDLOGTBPM-OUQSKUGOSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR gamma
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 340.51, ALogP 6.27, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1
InChIKey: HCZKYJDFEPMADG-TXEJJXNPSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.37, ALogP 3.57, HBA 4, HBD 4, PSA 80.92, QED 0.64
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)[O-])n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12.[Na+]
InChIKey: YPURUCMVRRNPHJ-UHFFFAOYSA-M
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human peripheral leukocytes assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 10 mins by ELISA in presence of 0.5% human serum albumin
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 587.19, ALogP 9.01, HBA 5, HBD 1, PSA 64.35, QED 0.17
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIKey: KKGQTZUTZRNORY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P1 receptor expressed in CHO cells
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 307.48, ALogP 3.2, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: ZCBUQCWBWNUWSU-SFHVURJKSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: Binding constant for CAMK2A kinase domain
Measurement: Kd = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 468.56, ALogP 3.51, HBA 6, HBD 1, PSA 68.5, QED 0.46
Compound (SMILES): c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIKey: DRGAZIDRYFYHIJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  1837 nM (pChEMBL 5.736000061035156)
Descriptors: MW 233.27, ALogP 3.21, HBA 3, HBD 0, PSA 38.67, QED 0.68
Compound (SMILES): c1ccc(-c2[nH]nc3ccccc23)cc1
InChIKey: MXBKCOLSUUYOHT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cccc3ccccc23)c1
InChIKey: BFNCJMURTMZBTE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 303.41, ALogP 4.89, HBA 1, HBD 2, PSA 39.12, QED 0.53
Compound (SMILES): CN1CCN=C1Cc1cccnc1
InChIKey: YXPIBYSOCFGTHG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: The binding affinity towards the Alpha-1A adrenergic receptor; No affinity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 175.24, ALogP 0.97, HBA 3, HBD 0, PSA 28.49, QED 0.67
Compound (SMILES): OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1
InChIKey: HNKDAQNYMJNLCC-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Compound was tested for the displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 5A receptor stably expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.57, ALogP 3.61, HBA 6, HBD 3, PSA 82, QED 0.35
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O
InChIKey: MBNGWHIJMBWFHU-UHFFFAOYSA-N
Target: Inositol polyphosphate multikinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU5
Assay: Inhibition of human IPMK using insP3 as substrate preincubated for 15 mins followed by substrate and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): CC(=O)Oc1cc(OC(C)=O)c2c(=O)cc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1
InChIKey: MABQMQKDSPCURQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 454.39, ALogP 3.16, HBA 10, HBD 0, PSA 135.41, QED 0.42
Compound (SMILES): CN1CCN(C2=Cc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIKey: OTKUTGIVEREJLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity was evaluated by inhibition of [125I]LSD binding to NIH 3T3 cells transfected with cloned rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 326.83, ALogP 4.19, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC1CC1
InChIKey: XLZHXAXXJVKTFM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.96, ALogP 5.6, HBA 3, HBD 2, PSA 46.28, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2c(C)c(=O)n(C)c(=O)n2C)CC1
InChIKey: HIHZDNKKIUQQSC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Overall binding displacement in tissues containing only the Alpha-1B adrenergic receptor (rat spleen, rat liver)
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 401.51, ALogP 1.03, HBA 8, HBD 1, PSA 71.74, QED 0.7
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2ccccc12
InChIKey: SHGLJXBLXNNCTE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 20 to 60 mins followed by substrate addition by spectrophotometric Ellman method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: HZZZZODVDSHQRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5-HT2C receptor by radioligand displacement assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 612.63, ALogP 3.55, HBA 8, HBD 3, PSA 143.14, QED 0.2
Compound (SMILES): CC(C)=C1c2ccccc2C=C(C2=CCN(C)CC2)c2ccccc21
InChIKey: BFTXVLUTUUBYLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 327.47, ALogP 5.64, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccccc3o2)cc1OC
InChIKey: ZGHORMOOTZTQFL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: FHSGULRVYLHXFO-FFNFELIASA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 (sst1) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 806.97, ALogP 1.13, HBA 8, HBD 8, PSA 227.85, QED 0.1
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCOCC2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIKey: DONMTDNLNMLOIC-OTWHNJEPSA-N
Target: Matrix metalloproteinase-16 (SINGLE PROTEIN), Homo sapiens
UniProt: P51512
Assay: Inhibition of matrix metalloprotease-16
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 527.62, ALogP -0.08, HBA 8, HBD 5, PSA 175.4, QED 0.24
Compound (SMILES): CC(/C=C/C=C(\C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=C\C(=O)O
InChIKey: JMPZTWDLOGTBPM-OUQSKUGOSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transcriptional activation in CV-1 cells expressing Retinoid X receptor RXR gamma
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 340.51, ALogP 6.27, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1
InChIKey: HCZKYJDFEPMADG-TXEJJXNPSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 302.37, ALogP 3.57, HBA 4, HBD 4, PSA 80.92, QED 0.64
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)[O-])n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12.[Na+]
InChIKey: YPURUCMVRRNPHJ-UHFFFAOYSA-M
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human peripheral leukocytes assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 3 hr by ELISA in presence of 0.5% human serum albumin
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 587.19, ALogP 9.01, HBA 5, HBD 1, PSA 64.35, QED 0.17
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIKey: KKGQTZUTZRNORY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.48, ALogP 3.2, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: ZCBUQCWBWNUWSU-SFHVURJKSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13554
Assay: Binding constant for CAMK2B kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 468.56, ALogP 3.51, HBA 6, HBD 1, PSA 68.5, QED 0.46
Compound (SMILES): c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIKey: DRGAZIDRYFYHIJ-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50  25300 nM (pChEMBL 4.5970001220703125)
Descriptors: MW 233.27, ALogP 3.21, HBA 3, HBD 0, PSA 38.67, QED 0.68
Compound (SMILES): c1ccc(-c2[nH]nc3ccccc23)cc1
InChIKey: MXBKCOLSUUYOHT-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cccc3ccccc23)c1
InChIKey: BFNCJMURTMZBTE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 16481.6 nM (pChEMBL 4.78000020980835)
Descriptors: MW 303.41, ALogP 4.89, HBA 1, HBD 2, PSA 39.12, QED 0.53
Compound (SMILES): CN1CCN=C1Cc1cccnc1
InChIKey: YXPIBYSOCFGTHG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: The binding affinity towards the Alpha-1B adrenergic receptor; No affinity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 175.24, ALogP 0.97, HBA 3, HBD 0, PSA 28.49, QED 0.67
Compound (SMILES): OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1
InChIKey: HNKDAQNYMJNLCC-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31388
Assay: Compound was tested for the displacement of [3H]5-HT binding to cloned rat 5-hydroxytryptamine 6 receptor stably expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.57, ALogP 3.61, HBA 6, HBD 3, PSA 82, QED 0.35
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O
InChIKey: MBNGWHIJMBWFHU-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin) using xanthine as substrate assessed as reduction in uric acid formation by FluoSTAR OPTIMA plate reader analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): CC(=O)Oc1cc(OC(C)=O)c2c(=O)cc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1
InChIKey: MABQMQKDSPCURQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 454.39, ALogP 3.16, HBA 10, HBD 0, PSA 135.41, QED 0.42
Compound (SMILES): CN1CCN(C2=Cc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIKey: OTKUTGIVEREJLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Affinity was evaluated by inhibition of [125I]LSD binding to NIH 3T3 cells transfected with cloned rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 326.83, ALogP 4.19, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC1CC1
InChIKey: XLZHXAXXJVKTFM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding constant measured against Alpha-1A adrenergic receptor in human prostate; +++:highly active
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 412.96, ALogP 5.6, HBA 3, HBD 2, PSA 46.28, QED 0.43