lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](CN1CCN(c2cc(F)c(F)cc2F)CC1)N1C(=O)CC2(CCCC2)CC1=O
InChIKey: WCWNYVYNQAPOOX-OAHLLOKOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity at human Alpha-1A adrenergic receptor.
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 423.48, ALogP 3.32, HBA 4, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: YHSMSRREJYOGQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was measured on 5-hydroxytryptamine 1D receptor alpha in COS cells transfected with human 5-HT1D alpha gene labeled with [3H]5-HT
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 302.46, ALogP 4.8, HBA 2, HBD 2, PSA 51.04, QED 0.59
Compound (SMILES): Cn1cnc(-c2ccc3c(c2)c(C2CCN(CCn4c(=O)[nH]c5ccccc5c4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: SQHPLCBBYWXCOO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Ability to displace [3H]-SCH- 23390 (0.2 nM) from corpus striatum of rat Dopamine receptor D1
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 563.64, ALogP 4.45, HBA 8, HBD 1, PSA 93.74, QED 0.32
Compound (SMILES): C[C@H]1CN(CCCc2cccs2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: QKKOFEVVROUWFB-OXJNMPFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa opioid receptor by displacement of [3H]EKC in guinea pig cortical tissue
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 329.51, ALogP 4.69, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): C[C@H]1CN(CC2CCCO2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: YTCFSEQUWGPVLS-HXFVUSARSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC at 100 nM from guinea pig cortical tissue
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 289.42, ALogP 3.17, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CCc1ccc2nc(N)sc2c1
InChIKey: XSDOQGXRBLPHHU-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 178.26, ALogP 2.44, HBA 3, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): Cc1ccc2c(O)cc(-c3ccc([N+](=O)[O-])cc3)nc2n1
InChIKey: MGONMXNIZCTIPU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Ability to displace the specific binding of [3H]-CGS- to adenosine A2A receptor form bovine brain striatal membranes
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 281.27, ALogP 3.22, HBA 5, HBD 1, PSA 89.15, QED 0.58
Compound (SMILES): Cc1ccc2ccc(-c3ccccc3)nc2n1
InChIKey: BGLSJWRWFABGNC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Ability to displace the specific binding of [3H](R)-PIA to adenosine A3 receptor from rat testis membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 220.28, ALogP 3.61, HBA 2, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): COc1cc(-c2ccccc2)nc2c1ccc(=O)n2C
InChIKey: ZTDDTJJCIKYWRC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Ability to displace the specific binding of [3H](R)-PIA to adenosine A3 receptor from rat testis membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 2.61, HBA 4, HBD 0, PSA 44.12, QED 0.72
Compound (SMILES): CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-BVAGGSTKSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Bos taurus
UniProt: P15150
Assay: Inhibition of Corticoid 11-beta-hydroxylase cytochrome P450
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCSC1
InChIKey: WCRLBFHWFPELKW-YUMQZZPRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against quiescent cell prolyl peptidase (QPP).
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 202.32, ALogP 0.89, HBA 3, HBD 1, PSA 46.33, QED 0.74
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc(C(F)(F)F)cc3)C2)cc(OC)c1OC
InChIKey: BEYBSSSCFNIKNG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonism of the guinea pig tachykinin NK1 receptor
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 772.84, ALogP 8.04, HBA 8, HBD 0, PSA 86.13, QED 0.09
Compound (SMILES): Cn1nnc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: USCDVFNXTCISHV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Ability to displace [3H]-SCH- 23390 (0.2 nM) from corpus striatum of rat Dopamine receptor D1
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 488.57, ALogP 3.16, HBA 7, HBD 1, PSA 84.11, QED 0.45
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccccn4)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIKey: AOMZRTTZRBZOAC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonism of the guinea pig tachykinin NK1 receptor
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 687.84, ALogP 6.27, HBA 9, HBD 0, PSA 99.02, QED 0.14
Compound (SMILES): C[C@H]1CN(Cc2ccoc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: LNJUVFLSOJKZMF-KBXCAEBGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC at 100 nM from guinea pig cortical tissue
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 285.39, ALogP 3.78, HBA 3, HBD 1, PSA 36.61, QED 0.93
Compound (SMILES): Cc1ccc2c(O)cc(-c3ccc(F)cc3)nc2n1
InChIKey: SNGDBODRLXYCRJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 254.26, ALogP 3.45, HBA 3, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): C[C@H]1CN(CCCc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: QZUYFNRMMUUWLX-PGRDOPGGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DPN from recombinant human mu opioid receptor expressed in CHO-K1 cell membranes by radioligand binding assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 323.48, ALogP 4.62, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): N#CCCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ncccn4)cc23)CC1
InChIKey: ALBWWALSEOWKRA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Ability to displace [3H]-SCH- 23390 (0.2 nM) from corpus striatum of rat Dopamine receptor D1
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 425.51, ALogP 5.32, HBA 5, HBD 0, PSA 57.74, QED 0.43
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)C4CCCCC43)nc(N)c2cc1OC
InChIKey: XBRXTUGRUXGBPX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for binding affinity against native Dopamine receptor D2 from rat striatum using radioligand [3H]-spiperone)
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 437.5, ALogP 3.1, HBA 8, HBD 1, PSA 106.95, QED 0.66
Compound (SMILES): C[C@H]1CN(CC(O)Cc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: APTJADCVFISWLZ-QNGGVGCWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC at 100 nM from guinea pig cortical tissue
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 339.48, ALogP 3.6, HBA 3, HBD 2, PSA 43.7, QED 0.87
Compound (SMILES): C[C@H]1CN(CCC(=O)c2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: IQGJBVSSFDCTAJ-HTAPYJJXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]-EKC at from guinea pig cortical tissue
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 337.46, ALogP 4.26, HBA 3, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): CCn1c(-c2ccccc2)cc(=O)c2ccc(C)nc21
InChIKey: FWHOTNQFRIOUCV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Ability to displace the specific binding of [3H](R)-PIA to adenosine A3 receptor from rat testis membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 264.33, ALogP 3.39, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): O=C1OCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ncccn4)cc23)CC1
InChIKey: VROFQJNNYWWTGM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Ability to displace [3H]-SCH- 23390 (0.2 nM) from corpus striatum of rat Dopamine receptor D1
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 485.56, ALogP 4.86, HBA 6, HBD 0, PSA 63.49, QED 0.39
Compound (SMILES): Cn1ccc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: DVICNJMXCZEIQX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone (0.5 nM) from rat corpus striatum dopamine D2 receptor
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 486.6, ALogP 4.37, HBA 5, HBD 1, PSA 58.33, QED 0.44
Compound (SMILES): CCCCCCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: YXYDXPGFJJVNGD-QFBILLFUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa opioid receptor by displacement of [3H]EKC in guinea pig cortical tissue
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 289.46, ALogP 4.57, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): N=C(S)N/N=C/c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: KNKPKVLPPSVQLN-AERZKKPOSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with double (A16V + S108T) mutations
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 374.77, ALogP 4.33, HBA 4, HBD 3, PSA 70.36, QED 0.32
Compound (SMILES): C/C(=N\N=C(/N)S)c1ccc(Oc2c(Cl)cncc2Cl)cc1
InChIKey: ZAKRNKMZQWVQEU-UFWORHAWSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with double (A16V + S108T) mutations
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 355.25, ALogP 4.15, HBA 4, HBD 2, PSA 72.86, QED 0.37
Compound (SMILES): Cc1cccc(CCN2CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C2)c1
InChIKey: GFAIEOUMNCNUKZ-PGRDOPGGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC at 100 nM from guinea pig cortical tissue
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 323.48, ALogP 4.54, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): C[C@H]1CN(CCCCc2cccs2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: PXERKRHOUYBZAC-LAUBAEHRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC at 100 nM from guinea pig cortical tissue
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 343.54, ALogP 5.08, HBA 3, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CC(C)c1ccc2nc(N)sc2c1
InChIKey: JKQDAIVDZXQKCT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 192.29, ALogP 3, HBA 3, HBD 1, PSA 38.91, QED 0.75
Compound (SMILES): C[C@H]1CN(CCCc2cccc(Cl)c2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: BBSCFEZZINPKFM-HTAPYJJXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC at 100 nM from guinea pig cortical tissue
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 357.93, ALogP 5.28, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): C[C@H]1CN(CCc2ccncc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: YLLIUYYFNJRSBX-OXJNMPFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC at 100 nM from guinea pig cortical tissue
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 310.44, ALogP 3.63, HBA 3, HBD 1, PSA 36.36, QED 0.94
Compound (SMILES): C[C@H]1CN(Cc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: QERVNGWALYIVQG-OXJNMPFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC at 100 nM from guinea pig cortical tissue
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 295.43, ALogP 4.19, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): O=S(=O)(Nc1ccc2nccc(N3CCNCC3)c2c1)c1ccc(-c2ccccc2)cc1
InChIKey: PMKGXTGSQFTEEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1D receptor in CHO cells using [3H]5-HT as radioligand
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 444.56, ALogP 4.11, HBA 5, HBD 2, PSA 74.33, QED 0.48
Compound (SMILES): O=C1NC(=O)[C@@]2(N1)OC(CO)[C@@H](O)[C@H](O)C2O
InChIKey: QRXBDPYWCAAAAI-SJFCMNACSA-N
Target: Glycogen phosphorylase, brain form (SINGLE PROTEIN), Homo sapiens
UniProt: P11216
Assay: Inhibitory activity against liver Glycogen Phosphorylase a
Measurement: Ki = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 248.19, ALogP -4, HBA 7, HBD 6, PSA 148.35, QED 0.26
Compound (SMILES): Nc1nc2ccc(-c3ccccc3)cc2s1
InChIKey: GIOCFNWQTZDWNE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5K1C (unknown origin) using D-myo-phosphatidylinositol 4-phosphate substrate and ATP by ADP-Glo kinase Assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 226.3, ALogP 3.55, HBA 3, HBD 1, PSA 38.91, QED 0.69
Compound (SMILES): Nc1nc2ccccc2s1
InChIKey: UHGULLIUJBCTEF-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells using [14C]-benzylamine as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 150.21, ALogP 1.88, HBA 3, HBD 1, PSA 38.91, QED 0.62
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 by ATP depletion assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): Cc1ccc(CCN2CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C2)cc1
InChIKey: NWVPKBPQGPPLNG-PGRDOPGGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC at 100 nM from guinea pig cortical tissue
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 323.48, ALogP 4.54, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(CCCCc2ccc(S(=O)(=O)F)cc2)c1
InChIKey: UHUCUIUNKNVIKF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Competitive inhibition of Escherichia coli DHFR by Lineweaver-Burk plot analysis in presence of H2F
Measurement: Ki = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 431.54, ALogP 3.1, HBA 7, HBD 2, PSA 114.14, QED 0.52
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(CCCCCCc2ccc(S(=O)(=O)F)cc2)cc1
InChIKey: VNYWLJDMMFVHSV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Competitive inhibition of Escherichia coli DHFR by Lineweaver-Burk plot analysis in presence of H2F
Measurement: Ki = 100.9 nM (pChEMBL 7)
Descriptors: MW 459.59, ALogP 3.88, HBA 7, HBD 2, PSA 114.14, QED 0.44
Compound (SMILES): C[C@H]1CN(C)CC[C@@]1(C)c1cccc(O)c1
InChIKey: XYCWBUDSPOTODB-SMDDNHRTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against Opioid receptor mu 1 using [3H]naloxone as radioligand.
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 219.33, ALogP 2.62, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): Cn1nnc(-c2onc(O)c2CC(N)C(=O)O)n1
InChIKey: YXLQKZHKWIKJKC-UHFFFAOYSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Displacement of (RS)-[3H]AMPA from recombinant rat GluA3 expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 254.21, ALogP -1.47, HBA 9, HBD 3, PSA 153.18, QED 0.59
Compound (SMILES): Nc1nc2ccc(SC(F)(F)F)cc2s1
InChIKey: PBRVVEXJMLEKMJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 250.27, ALogP 3.49, HBA 4, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc2nc(N)sc2c1
InChIKey: ZYHNHJAMVNINSY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 228.3, ALogP 1.28, HBA 5, HBD 1, PSA 73.05, QED 0.8
Compound (SMILES): COc1ccc2nc(N)sc2c1
InChIKey: KZHGPDSVHSDCMX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 180.23, ALogP 1.89, HBA 4, HBD 1, PSA 48.14, QED 0.73
Compound (SMILES): CN(C)C(=O)Oc1ccc[n+](C)c1
InChIKey: RVOLLAQWKVFTGE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 181.22, ALogP 0.57, HBA 2, HBD 0, PSA 33.42, QED 0.59
Compound (SMILES): C[C@H]1CN(CC(O)c2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UJTGLABUUULACG-RBEDQOGGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC at 100 nM from guinea pig cortical tissue
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 325.45, ALogP 3.73, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): CC(CCCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)c1ccccc1
InChIKey: LWVJZNVHMMYUMN-YGJWIAMLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]EKC at 100 nM from guinea pig cortical tissue
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 351.53, ALogP 5.58, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): CC1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: NXVHWZWNOYBQDB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against thrombin
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 478.62, ALogP 3.27, HBA 4, HBD 3, PSA 116.35, QED 0.36
Compound (SMILES): NCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: DUHSDOJNFHLISS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity was determined in radioligand binding assay at rat brain adenosine A1 receptor vs [3H]R-PIA
Measurement: Ki = 8.75 nM (pChEMBL 8.0600004196167)
Descriptors: MW 370.8, ALogP 2.87, HBA 7, HBD 2, PSA 111.34, QED 0.56
Compound (SMILES): CC1CNCCN1S(=O)(=O)c1cccc2cnccc12
InChIKey: BDVFVCGFMNCYPV-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 = 23280.9 nM (pChEMBL 4.630000114440918)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): NCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: RVMIIIKPFMQIGZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of 50 uM 5`-(N-ethylcarboxamido)adenosine induced cAMP production in CHO cell line expressing human Adenosine A2B receptor
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 356.77, ALogP 2.48, HBA 7, HBD 2, PSA 111.34, QED 0.58
Compound (SMILES): Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: PESHFZNRQCTMDJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 265.34, ALogP 3.49, HBA 4, HBD 1, PSA 38.67, QED 0.72
Compound (SMILES): Cc1cc(N2CCNCC2)c2cc(NS(=O)(=O)c3sc4ccc(Cl)cc4c3C)ccc2n1
InChIKey: MNYODQSAKDAGDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1D receptor in CHO cells using [3H]5-HT as radioligand
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 487.05, ALogP 4.93, HBA 6, HBD 2, PSA 74.33, QED 0.43
Compound (SMILES): O=C(CCCc1ccc(NS(=O)(=O)c2ccccc2)cc1)NO
InChIKey: KJRQLODJJCERFP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Concentration of compound required for acetylation of histone-4 in human T24 cancer cells
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 334.4, ALogP 2.32, HBA 4, HBD 3, PSA 95.5, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)NCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: WGFSFQGWINXFDC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity was determined in radioligand binding assay at rat brain adenosine A1 receptor vs [3H]R-PIA
Measurement: Ki = 45.9 nM (pChEMBL 7.340000152587891)
Descriptors: MW 470.92, ALogP 4.43, HBA 8, HBD 2, PSA 123.65, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc(NS(=O)(=O)c2ccccc2)cc1)NO
InChIKey: XPHVJIKSPLGZRT-DHZHZOJOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COCC(=O)N1CC(C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)Cc2ccccc21
InChIKey: PLYLMXDSDZFWLJ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Concentration required in vitro to inhibit TNF-alpha converting enzyme (TACE)
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 449.49, ALogP 0.75, HBA 7, HBD 2, PSA 125.48, QED 0.49
Compound (SMILES): CN(C)CCNc1ccc2nnn3c4ccc(O)cc4c(=O)c1c23
InChIKey: OMSFZBMJHQNEQZ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4731 nM (pChEMBL 5.329999923706055)
Descriptors: MW 323.36, ALogP 1.51, HBA 7, HBD 2, PSA 82.76, QED 0.55
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCCN=[N+]=[N-])N1
InChIKey: OVMVWTGSJYRVPV-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity against human Alpha-2A adrenergic receptor
Measurement: Ki = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 692.82, ALogP 5.6, HBA 8, HBD 3, PSA 188.59, QED 0.04
Compound (SMILES): CCCC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCC)=C(CC)N1
InChIKey: XWUSTWDFKOHGNW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity against human Alpha-2a adrenergic receptor
Measurement: Ki = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 663.86, ALogP 6.72, HBA 6, HBD 3, PSA 116.61, QED 0.1
Compound (SMILES): Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: GPNAVOJCQIEKQF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 195.2, ALogP 1.79, HBA 5, HBD 1, PSA 82.05, QED 0.56
Compound (SMILES): Oc1nc2ccc(Cl)cc2n2nc(-c3ccco3)nc12
InChIKey: RBJMHOHGXKHALS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from cloned human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 286.68, ALogP 2.9, HBA 6, HBD 1, PSA 76.45, QED 0.58
Compound (SMILES): Oc1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: PZZYDGACWZJJKA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from cloned human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1926 nM (pChEMBL 5.710000038146973)
Descriptors: MW 252.23, ALogP 2.24, HBA 6, HBD 1, PSA 76.45, QED 0.56
Compound (SMILES): N#CC(=C(/N)Sc1ccccc1N)/C(C#N)=C(/N)Sc1ccccc1N
InChIKey: DVEXZJFMOKTQEZ-MJZABRMRSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.5, ALogP 3.12, HBA 8, HBD 4, PSA 151.66, QED 0.27
Compound (SMILES): CC(C)CCCCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: NXCXMHMUINBTPC-FXAWDEMLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa opioid receptor by displacement of [3H]EKC in guinea pig cortical tissue
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 303.49, ALogP 4.82, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: HMWLVWDNIQJWLF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: In vitro binding affinity at human Adenosine A3 receptor from HEK293 cells by [125I]AB-MECA displacement.
Measurement: Ki = 82.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 385.81, ALogP 4.54, HBA 7, HBD 1, PSA 94.55, QED 0.54
Compound (SMILES): N#CC(=C(\N)Sc1ccccc1N)/C(C#N)=C(/N)Sc1ccccc1N
InChIKey: DVEXZJFMOKTQEZ-WHYMJUELSA-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 = 13091.8 nM (pChEMBL 4.880000114440918)
Descriptors: MW 380.5, ALogP 3.12, HBA 8, HBD 4, PSA 151.66, QED 0.27
Compound (SMILES): NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)c1N
InChIKey: WNRZHQBJSXRYJK-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 424.68, ALogP 3.2, HBA 6, HBD 2, PSA 116.89, QED 0.61
Compound (SMILES): O=C(Cc1ccc(NS(=O)(=O)c2ccccc2)cc1)NO
InChIKey: CCHZXNSNTYSTMZ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 306.34, ALogP 1.54, HBA 4, HBD 3, PSA 95.5, QED 0.58
Compound (SMILES): N/N=C(\S)Nc1ccc(OCc2ccccc2)cc1
InChIKey: SSEUFZMKDSZKBU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with double (A16V + S108T) mutations
Measurement: Ki = 55600 nM (pChEMBL 4.25)
Descriptors: MW 273.36, ALogP 2.84, HBA 3, HBD 3, PSA 59.64, QED 0.26
Compound (SMILES): NNc1nc2ccccc2nc1NN
InChIKey: DKEMNWRTZHXCJR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with double (A16V + S108T) mutations
Measurement: Ki = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 190.21, ALogP 0.2, HBA 6, HBD 4, PSA 101.88, QED 0.4
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: ULOGPOOAAOSAOC-LAUBAEHRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of binding of the non-selective opioid antagonist, [3H]diprenorphine, to cloned human mu opioid receptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 309.45, ALogP 4.23, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): N/C(=N\O)c1ccc(CNC(=O)c2ccc(Cl)cc2)cc1
InChIKey: ASEVLDSPXHBHND-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with double (A16V + S108T) mutations
Measurement: Ki = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 303.75, ALogP 2.36, HBA 3, HBD 3, PSA 87.71, QED 0.35
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(C(=O)Nc2ccc(S(=O)(=O)F)cc2)c1
InChIKey: IHTRXNSHXJVZTC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Binding affinity to Escherichia coli DHFR at 500 uM using spyro orange reporter dye by differential scanning fluorimetry
Measurement: Kd = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 418.45, ALogP 1.78, HBA 8, HBD 3, PSA 143.24, QED 0.65
Compound (SMILES): Nc1ccc(CC(=O)Nc2nc3ccc(Cl)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: QQZIXJZPJJNMPH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of 50 uM 5`-(N-ethylcarboxamido)adenosine induced cAMP production in CHO cell line expressing human Adenosine A2B receptor
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 418.84, ALogP 3.95, HBA 7, HBD 2, PSA 111.34, QED 0.43
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3nccc(N4CCN(C)CC4)c3c2)sc2ccc(Cl)cc12
InChIKey: WFMXGGGKNJIUGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1D receptor in CHO cells using [3H]5-HT as radioligand
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 487.05, ALogP 4.96, HBA 6, HBD 1, PSA 65.54, QED 0.44
Compound (SMILES): C=CCNC(=S)NNC(=O)c1cccn(Cc2cccc(Cl)c2)c1=O
InChIKey: WPRCJRKQJRLRHC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with single A16V mutation
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 376.87, ALogP 1.84, HBA 4, HBD 3, PSA 75.16, QED 0.42
Compound (SMILES): CS/C(N)=C(C#N)/C(C#N)=C(\N)SC
InChIKey: LBQNBMSPTURKGS-KQQUZDAGSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 226.33, ALogP 1.1, HBA 6, HBD 2, PSA 99.62, QED 0.55
Compound (SMILES): NCCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: LZNPOWSAOJXPIZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of 50 uM 5`-(N-ethylcarboxamido)adenosine induced cAMP production in CHO cell line expressing human Adenosine A2B receptor
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 384.83, ALogP 3.26, HBA 7, HBD 2, PSA 111.34, QED 0.49
Compound (SMILES): O=S(=O)(Nc1ccc2nccc(N3CCNCC3)c2c1)c1ccc2c(Cl)cccc2c1
InChIKey: XOEZEACRWZTMQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1D receptor in CHO cells using [3H]5-HT as radioligand
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 452.97, ALogP 4.25, HBA 5, HBD 2, PSA 74.33, QED 0.48
Compound (SMILES): C/N=C(\S)NNC(=O)c1cccn(Cc2cccc(Cl)c2)c1=O
InChIKey: OHLBEDKVGBHTLP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with single A16V mutation
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 350.83, ALogP 1.7, HBA 4, HBD 3, PSA 75.49, QED 0.34
Compound (SMILES): CCCC[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: SNDLXDNVZFYFQU-CHYAVIAWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonistic activity against metabotropic glutamate receptor 5 (mGluR5) was evaluated
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.48, ALogP 4.23, HBA 4, HBD 3, PSA 109.85, QED 0.6
Compound (SMILES): Cc1cccc2c1OP(=O)(OCC1OC(n3cc(C)c(=O)[nH]c3=O)CC1N=[N+]=[N-])OC2
InChIKey: NENSOAFAVKYDHT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibitory activity towards calf serum acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 449.36, ALogP 2.85, HBA 9, HBD 1, PSA 157.61, QED 0.32
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3nccc(N4CCNCC4)c3c2)cc1
InChIKey: SHILVAMBAMVDBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1D receptor in CHO cells using [3H]5-HT as radioligand
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 424.57, ALogP 3.74, HBA 5, HBD 2, PSA 74.33, QED 0.67
Compound (SMILES): Cc1cccc2c1OP(=O)(OCC1C=CC(n3cnc4c(N)ncnc43)O1)OC2
InChIKey: SLENKANPYVXVAP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibitory activity towards calf serum acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 415.35, ALogP 2.9, HBA 10, HBD 1, PSA 123.61, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: OOCSYABQMHKMLM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Concentration required in vitro to inhibit TNF-alpha converting enzyme (TACE)
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 419.46, ALogP 1.13, HBA 6, HBD 2, PSA 116.25, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)NO
InChIKey: WAJRLVVOBKIZMX-FPYGCLRLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Concentration of compound required for acetylation of histone-4 in human T24 cancer cells
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 387.24, ALogP 3.31, HBA 4, HBD 3, PSA 95.5, QED 0.42
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3nccc(N4CCN[C@@H](C)C4)c3c2)sc2ccc(Cl)cc12
InChIKey: XYJTURUCNQJUDF-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1D receptor in CHO cells using [3H]5-HT as radioligand
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 487.05, ALogP 5.01, HBA 6, HBD 2, PSA 74.33, QED 0.42
Compound (SMILES): CCNC(=O)C1=C(CC)NC(COCCN)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: KCUCPEWBDAFYOT-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity against human Alpha-2a adrenergic receptor
Measurement: Ki = 1698 nM (pChEMBL 5.769999980926514)
Descriptors: MW 694.88, ALogP 4.9, HBA 8, HBD 4, PSA 151.86, QED 0.09
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCCN)N1
InChIKey: FLMJQBHJNDEDJH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against human Alpha-1a adrenergic receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 666.82, ALogP 4.25, HBA 8, HBD 4, PSA 165.85, QED 0.11
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCCCN)N1
InChIKey: GHMHLQOFXXKCPZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity against human Alpha-2a adrenergic receptor
Measurement: Ki = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 680.85, ALogP 4.64, HBA 8, HBD 4, PSA 165.85, QED 0.1
Compound (SMILES): NC(=O)Nc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: TURPWZFZBYFPPS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 331.68, ALogP 4.04, HBA 3, HBD 2, PSA 77.24, QED 0.89
Compound (SMILES): Cc1sc2ccc(Cl)cc2c1S(=O)(=O)Nc1ccc2nccc(N3CCNCC3)c2c1
InChIKey: HLVPVEOVTOGVAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1D receptor in CHO cells using [3H]5-HT as radioligand
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 473.02, ALogP 4.62, HBA 6, HBD 2, PSA 74.33, QED 0.45
Compound (SMILES): Cc1ccc2cccc(O)c2n1
InChIKey: NBYLBWHHTUWMER-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant full length human N-terminal GST/His6-tagged methionine aminopeptidase 2 expressed in baculovirus infected sf9 cells using methionylprolyl-p-nitroanilide as substrate preincubated for 20 mins followed by substrate addition measured for 20 mins in presence of MnCl2 by proline aminopeptidase coupled enzyme assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 159.19, ALogP 2.25, HBA 2, HBD 1, PSA 33.12, QED 0.64
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3nccc(N4CCNCC4)c3c2)sc2ccc(Cl)cc12
InChIKey: OERJWHNFTHRHHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1D receptor in CHO cells using [3H]5-HT as radioligand
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 473.02, ALogP 4.62, HBA 6, HBD 2, PSA 74.33, QED 0.45
Compound (SMILES): COC(=O)c1sccc1-c1ccc(/C(C)=N/NC(N)=O)o1
InChIKey: AFCQMXUQLBHIRF-VIZOYTHASA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with double (A16V + S108T) mutations
Measurement: Ki = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 307.33, ALogP 2.19, HBA 6, HBD 2, PSA 106.92, QED 0.51
Compound (SMILES): CC(C)(C)C(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: MSOAYFNBOPBNFL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: In vitro binding affinity at human Adenosine A3 receptor from HEK293 cells by [125I]AB-MECA displacement.
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 369.81, ALogP 4.18, HBA 6, HBD 1, PSA 85.32, QED 0.57
Compound (SMILES): C[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: VYTOVCNIMJIGDL-FPNSYFSOSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Antagonistic activity against metabotropic glutamate receptor 4 (mGluR4) was evaluated
Measurement: IC50 = 62850 nM (pChEMBL 4.199999809265137)
Descriptors: MW 367.4, ALogP 3.06, HBA 4, HBD 3, PSA 109.85, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3ccccc3)CC2C(=O)NO)cc1
InChIKey: DIIAIQCOHXBJHI-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Concentration required in vitro to inhibit TNF-alpha converting enzyme (TACE)
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 481.53, ALogP 2.42, HBA 6, HBD 2, PSA 116.25, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: PAOPWNUFHBHBRD-IZZDOVSWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Concentration of compound required for acetylation of histone-4 in human T24 cancer cells
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 332.38, ALogP 2.31, HBA 4, HBD 3, PSA 95.5, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3ccc(-c4ccccc4)cc3)CC2C(=O)NO)cc1
InChIKey: LXRKTOCLXUHNEM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Concentration required in vitro to inhibit TNF-alpha converting enzyme (TACE)
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 557.63, ALogP 4.09, HBA 6, HBD 2, PSA 116.25, QED 0.27
Compound (SMILES): O=C(CCc1ccc(NS(=O)(=O)c2ccccc2)cc1)NO
InChIKey: UDTWOBDYINGQOW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Concentration of compound required for acetylation of histone-4 in human T24 cancer cells
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.37, ALogP 1.93, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)CN3CCN(C)CC3)CC2C(=O)NO)cc1
InChIKey: QRDJMZMVDBUNNQ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Concentration required in vitro to inhibit TNF-alpha converting enzyme (TACE)
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 517.61, ALogP 0.35, HBA 8, HBD 2, PSA 122.73, QED 0.42
Compound (SMILES): CCOc1ccc(C(=O)N2CC(C(=O)NO)N(S(=O)(=O)c3ccc(OC)cc3)Cc3ccccc32)cc1
InChIKey: FMPSZEWYBZCYDN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Concentration required in vitro to inhibit TNF-alpha converting enzyme (TACE)
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 525.58, ALogP 2.82, HBA 7, HBD 2, PSA 125.48, QED 0.36
Compound (SMILES): CCc1c(S(=O)(=O)Nc2ccc3nccc(N4CCNCC4)c3c2)sc2ccc(Cl)cc12
InChIKey: VRQIPPKZDSCZIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1D receptor in CHO cells using [3H]5-HT as radioligand
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 487.05, ALogP 4.88, HBA 6, HBD 2, PSA 74.33, QED 0.42
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)c2ccccc21
InChIKey: SVPKNMBRVBMTLB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human recombinant IDO
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 227.05, ALogP 2.75, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3cccs3)CC2C(=O)NO)cc1
InChIKey: VCKCQHDSLLCTDH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Concentration required in vitro to inhibit TNF-alpha converting enzyme (TACE)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 487.56, ALogP 2.48, HBA 7, HBD 2, PSA 116.25, QED 0.42
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCC(F)(F)F)N1
InChIKey: QJNQCJFRBTWUEL-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity against human Alpha-2a adrenergic receptor
Measurement: Ki = 2308 nM (pChEMBL 5.639999866485596)
Descriptors: MW 705.78, ALogP 5.85, HBA 7, HBD 3, PSA 139.83, QED 0.11
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: JFSIFNLPOZYJPS-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in insect cells using RHK-K(Ac)-AMC as substrate by fluorimetric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 401.47, ALogP 4.22, HBA 4, HBD 2, PSA 92.5, QED 0.35
Compound (SMILES): O=C(O)c1cc(O)cc(O)c1
InChIKey: UYEMGAFJOZZIFP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 154.12, ALogP 0.8, HBA 3, HBD 3, PSA 77.76, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)C3CC3)CC2C(=O)NO)cc1
InChIKey: HDOJQDDADGGFGH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Concentration required in vitro to inhibit TNF-alpha converting enzyme (TACE)
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 445.5, ALogP 1.52, HBA 6, HBD 2, PSA 116.25, QED 0.53