lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cnc2cc(OCc3ccc(Cl)c(Cl)c3)ccc2c1O
InChIKey: QGRLTELZHPGGLW-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Ability to inhibit mitochondrial malate dehydrogenase
Measurement: IC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 364.18, ALogP 4.52, HBA 4, HBD 2, PSA 79.65, QED 0.71
Compound (SMILES): O=C(O)c1cnc2cc(OCc3ccccc3)ccc2c1O
InChIKey: ABQKYBVDVAXVNO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 295.29, ALogP 3.22, HBA 4, HBD 2, PSA 79.65, QED 0.77
Compound (SMILES): Cc1cccc(C)c1OC(C)C1=NCCN1
InChIKey: JWAAXMLRAVOKBQ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2C expressed in CHO cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 218.3, ALogP 2.07, HBA 3, HBD 1, PSA 33.62, QED 0.84
Compound (SMILES): CC(C)CC(NC(=O)CCc1ccccc1)SCC(O)C(CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: OKBAITUXSBCPEF-DVVBUKOBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of bovine cathepsin D at pH 3.1
Measurement: IC50 > 1 nM (pChEMBL 9)
Descriptors: MW 805.1, ALogP 6.24, HBA 8, HBD 6, PSA 174.54, QED 0.07
Compound (SMILES): O=C(O)c1cc(-c2ccc3ccccc3c2)[nH]n1
InChIKey: JQMUXXNJOLCBJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 238.25, ALogP 2.93, HBA 2, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3C=C[C@@H](O)CC3)cc2)cc1
InChIKey: KJUQRHGKOLRTFD-HMEKMZBJSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Collagenase 3 (Matrix metalloprotease-13)
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 417.48, ALogP 2.42, HBA 5, HBD 3, PSA 112.93, QED 0.6
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CC[C@H](O)C=C3Br)cc2)cc1
InChIKey: ZXQRCQILIYTPOF-BEHPGTHXSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Collagenase 3 (Matrix metalloprotease-13)
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 496.38, ALogP 3.14, HBA 5, HBD 3, PSA 112.93, QED 0.54
Compound (SMILES): Cn1c(=O)cc(C(F)(F)F)c2cc3c(cc21)N1CCCC1(C)CC3
InChIKey: ORGKYZVJZBDUGT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor in transiently-transfected COS-1 cells.
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 336.36, ALogP 3.86, HBA 3, HBD 0, PSA 25.24, QED 0.73
Compound (SMILES): Oc1cc(C(F)(F)F)c2cc3c(cc2n1)NC1(CCCCC1)CC3
InChIKey: FJUPCQHIHYXXFT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor in transiently-transfected COS-1 cells.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 336.36, ALogP 5.02, HBA 3, HBD 2, PSA 45.15, QED 0.71
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)O)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: SBHTVJXZVQWEPY-BKBNBNODSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from Opioid receptor kappa 1 of guinea pig brain membranes
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 299.41, ALogP 3.32, HBA 2, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): COC(=O)c1ccc2c(c1)[C@@]1(C)CCN(CC3CC3)C(C2)[C@@H]1C
InChIKey: ZOMNBLOBZKEMJP-BXBUHSQYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from Opioid receptor kappa 1 of guinea pig brain membranes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 313.44, ALogP 3.41, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): O=C1NC(=O)C(N2CCc3ccccc32)=C1c1ccc(Cl)cc1
InChIKey: LSXUOGJVNXPHBN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 6506.4 nM (pChEMBL 5.190000057220459)
Descriptors: MW 324.77, ALogP 2.77, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(F)(F)C(=O)C(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: YJEITIRWMUEULI-WNTFFZHHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of bovine cathepsin D at pH 3.1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 796.92, ALogP 3.55, HBA 9, HBD 6, PSA 213.37, QED 0.09
Compound (SMILES): Cc1oc2ccccc2c1Cc1cc(I)c(OCC(=O)O)c(I)c1
InChIKey: OLIKCJUMYWSDIV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0002355a THRB
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 548.11, ALogP 5, HBA 3, HBD 1, PSA 59.67, QED 0.46
Compound (SMILES): CCc1cccc(CC)c1OC(C)C1=NCCN1
InChIKey: OXGCVSXSSWZTMU-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2C expressed in CHO cells
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 246.35, ALogP 2.58, HBA 3, HBD 1, PSA 33.62, QED 0.87
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)N(C)C)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: UXAUEPMAMFGTRV-VVHKJBIHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from Opioid receptor kappa 1 of guinea pig brain membranes
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 326.48, ALogP 3.32, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CNC(=O)c1ccc2c(c1)[C@@]1(C)CCN(CC3CC3)C(C2)[C@@H]1C
InChIKey: RHYWXBNKDLNMDH-BXBUHSQYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from Opioid receptor kappa 1 of guinea pig brain membranes
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 312.46, ALogP 2.98, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): C[C@H]1C2Cc3ccc(C#N)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: COAUQMNDFOCIAR-IMWIMMFESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from Opioid receptor kappa 1 of guinea pig brain membranes
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 280.42, ALogP 3.49, HBA 2, HBD 0, PSA 27.03, QED 0.83
Compound (SMILES): Oc1cc(C23CC4CC(CC(C4)C2)C3)n[nH]1
InChIKey: CHJGAHNSRIUOMJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 218.3, ALogP 2.58, HBA 2, HBD 2, PSA 48.91, QED 0.76
Compound (SMILES): C/N=C1/CCc2c1n(C)c1ccc(OC(=O)N(C)C)c(Br)c21
InChIKey: ONZMCJMKJCZKIT-ZDLGFXPLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 364.24, ALogP 3.37, HBA 4, HBD 0, PSA 46.83, QED 0.78
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(C(N)=O)cc3[C@]1(C)CCN2CC1CC1
InChIKey: FAVQVALXVLMHLE-JLBUNGTFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from Opioid receptor kappa 1 of guinea pig brain membranes
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 298.43, ALogP 2.72, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): COc1cccc(C2=C(Nc3ccc(SC)cc3)C(=O)NC2=O)c1
InChIKey: JWKVIXXNQQUNBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 340.4, ALogP 2.9, HBA 5, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): Cc1cccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cnn12
InChIKey: UIYATCKYXWPCQG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (short) stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.86, ALogP 3.62, HBA 4, HBD 0, PSA 23.78, QED 0.73
Compound (SMILES): COc1cc(Br)c2oc(C3CCNCC3)cc2c1
InChIKey: WZXHSWVDAYOFPE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory against monoamine oxidase A (MAO-A) in rat brain homogenate.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 310.19, ALogP 3.67, HBA 3, HBD 1, PSA 34.4, QED 0.92
Compound (SMILES): NC(=O)[C@H]1CS[C@@H]2CC[C@]3(CCCN3C(=O)[C@@H]3CCCN3)C(=O)N12
InChIKey: KMWWIPJCECUZFY-XSUJLISDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitor constant of compound for high affinity component of [3H]spiroperidol/N-propylnorapomorphine binding to Dopamine receptor D2 in presence of Gpp(NH)p
Measurement: Ki = 0.196 nM (pChEMBL 9.710000038146973)
Descriptors: MW 352.46, ALogP -0.35, HBA 5, HBD 2, PSA 95.74, QED 0.71
Compound (SMILES): O=Cc1cccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cnn12
InChIKey: JQJZAUBSLUYDAA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (short) stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 354.84, ALogP 3.12, HBA 5, HBD 0, PSA 40.85, QED 0.67
Compound (SMILES): Cc1nn2c(C#N)cccc2c1CN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: MFGYZKGJWDJWAA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (short) stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 365.87, ALogP 3.49, HBA 5, HBD 0, PSA 47.57, QED 0.71
Compound (SMILES): N#Cc1cccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cnn12
InChIKey: STIRDGXSGQTCAJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (short) stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 351.84, ALogP 3.18, HBA 5, HBD 0, PSA 47.57, QED 0.73
Compound (SMILES): Cn1c(=O)cc(C(F)(F)F)c2cc3c(cc21)NC(C)(C)CC3
InChIKey: MEKBEAAFIHBSPR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor in transiently-transfected COS-1 cells.
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 310.32, ALogP 3.69, HBA 3, HBD 1, PSA 34.03, QED 0.8
Compound (SMILES): Cc1c2c(cc3c(C(F)(F)F)cc(=O)n(C)c13)C(C)CC(C)(C)N2
InChIKey: DAAOORPBZJXDTF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor in transiently-transfected COS-1 cells.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 338.37, ALogP 4.56, HBA 3, HBD 1, PSA 34.03, QED 0.76
Compound (SMILES): CC1=CC(C)(C)Nc2c1cc1c(C(F)(F)F)cc(=O)n(C)c1c2C
InChIKey: HDWOUMOXUDDGSY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor in transiently-transfected COS-1 cells.
Measurement: Ki = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 336.36, ALogP 4.47, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): O=Cc1ccccc1C=O
InChIKey: ZWLUXSQADUDCSB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 134.13, ALogP 1.31, HBA 2, HBD 0, PSA 34.14, QED 0.57
Compound (SMILES): ClCCCCl
InChIKey: YHRUOJUYPBUZOS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 112.99, ALogP 1.85, HBA 0, HBD 0, PSA 0, QED 0.48
Compound (SMILES): CC1(C)C=Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: MMLSXRYBGYGQEP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor in transiently-transfected COS-1 cells.
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 294.28, ALogP 4.18, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): C[C@H]1c2cc3c(C(F)(F)F)cc(O)nc3cc2NC(C)(C)[C@H]1C
InChIKey: PDXCFTVMFXAKMC-BDAKNGLRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor in transiently-transfected COS-1 cells.
Measurement: Ki = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 324.35, ALogP 4.9, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): CC1=C(C)C(C)(C)Nc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: IJUMJWCKSDCFGS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor in transiently-transfected COS-1 cells.
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 322.33, ALogP 4.96, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): CN1C(=O)C(Nc2ccccc2)=C(c2ccccc2)C1=O
InChIKey: VHMAXOKYWIMGCU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 278.31, ALogP 2.51, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1ccccc1
InChIKey: YCZJWFJXVYDVJB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 298.73, ALogP 2.82, HBA 3, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): Cc1nn2c(N3CCN(Cc4ccccc4)CC3)cccc2c1CN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: OHHKPQVUUXXVGV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (short) stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 515.11, ALogP 4.94, HBA 6, HBD 0, PSA 30.26, QED 0.36
Compound (SMILES): O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cccc(O)c1
InChIKey: RSOMSYHDLLNJGQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 314.73, ALogP 2.53, HBA 4, HBD 3, PSA 78.43, QED 0.76
Compound (SMILES): Clc1ccc(N2CCN(Cc3cnn4c(N5CCN(Cc6ccccc6)CC5)cccc34)CC2)cc1
InChIKey: GYWHDZIJHYATFG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (short) stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 501.08, ALogP 4.63, HBA 6, HBD 0, PSA 30.26, QED 0.38
Compound (SMILES): C#Cc1cccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)c(C)nn12
InChIKey: RZAVUFOOSFLHIY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (short) stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.88, ALogP 3.6, HBA 4, HBD 0, PSA 23.78, QED 0.66
Compound (SMILES): CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: FKNXQNWAXFXVNW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.36, ALogP 2.04, HBA 4, HBD 4, PSA 85.35, QED 0.68
Compound (SMILES): CS(=O)(=O)CCNc1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cs1
InChIKey: LJOCIHRQARKISZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR overexpressing HN5 (Head and neck) tumor cell proliferation
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 584.1, ALogP 6.32, HBA 9, HBD 2, PSA 106.1, QED 0.2
Compound (SMILES): CS(=O)(=O)CCNc1nc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c3c2)cs1
InChIKey: PYTBGGBGRRJDNT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR overexpressing HN5 (Head and neck) tumor cell proliferation
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 555.69, ALogP 5.35, HBA 10, HBD 2, PSA 114.69, QED 0.25
Compound (SMILES): Clc1ccc(N2CCN(Cc3cnn4c(-c5ccccc5)cccc34)CC2)cc1
InChIKey: XDYCBVKXSXIDCW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (short) stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 402.93, ALogP 4.98, HBA 4, HBD 0, PSA 23.78, QED 0.48
Compound (SMILES): CS(=O)(=O)CCNc1nc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)c(Cl)c4)c3c2)cs1
InChIKey: LYKORKBUGRQTBH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR overexpressing HN5 (Head and neck) tumor cell proliferation
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 566.11, ALogP 6.19, HBA 9, HBD 2, PSA 106.1, QED 0.21
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KONMZUWCOVKBMG-ZYADHFCISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]BH-CCK-8 from Cholecystokinin type A receptor in guinea pig pancreas
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 840.98, ALogP 3.9, HBA 8, HBD 8, PSA 254.15, QED 0.06
Compound (SMILES): CCC1(C)CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: AUDNGGNJSXQFMO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor in transiently-transfected COS-1 cells.
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 310.32, ALogP 4.49, HBA 3, HBD 2, PSA 45.15, QED 0.82
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
InChIKey: LDCYZAJDBXYCGN-VIFPVBQESA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 220.23, ALogP 0.83, HBA 3, HBD 4, PSA 99.34, QED 0.62
Compound (SMILES): CCC1(CC)CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: HFBYUYLUJPFCHQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor in transiently-transfected COS-1 cells.
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 324.35, ALogP 4.88, HBA 3, HBD 2, PSA 45.15, QED 0.83
Compound (SMILES): COc1cccc(C2=C(Nc3cccc(Cl)c3)C(=O)NC2=O)c1
InChIKey: IKLOROWNYFUEKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 328.76, ALogP 2.83, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): CC12CCCN1c1cc3nc(O)cc(C(F)(F)F)c3cc1CC2
InChIKey: KULRLQMNNXXRGL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor in transiently-transfected COS-1 cells.
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 322.33, ALogP 4.26, HBA 3, HBD 1, PSA 36.36, QED 0.79
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc(Cl)c2)C(=O)NC1=O
InChIKey: DQYDZCRLDYVZKY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 328.76, ALogP 2.83, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): CC1CC(C)(C)Nc2cc3c(cc21)c(C(F)(F)F)cc(=O)n3C
InChIKey: SBYAKKSXEUEBBN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor in transiently-transfected COS-1 cells.
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 324.35, ALogP 4.26, HBA 3, HBD 1, PSA 34.03, QED 0.79
Compound (SMILES): Cc1c2c(cc3c(C(F)(F)F)cc(O)nc13)C(C)CC(C)(C)N2
InChIKey: VMUAEYMUOWCJPI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor in transiently-transfected COS-1 cells.
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 324.35, ALogP 4.97, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): COc1ccccc1C1=C(Nc2ccc(SC)cc2)C(=O)NC1=O
InChIKey: IDSINMBICXAPEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 340.4, ALogP 2.9, HBA 5, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): CSc1ccc(NC2=C(c3ccccc3Cl)C(=O)NC2=O)cc1
InChIKey: XMKRZXOTGFXMPH-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Inhibition of wild-type human partial length SLK (S14 to A307 residues) expressed in bacterial expression system by Kinomescan method relative to control
Measurement: Kd = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 344.82, ALogP 3.54, HBA 4, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): CCn1c(=O)cc(C(F)(F)F)c2cc3c(cc21)NC(C)(C)C=C3C
InChIKey: SUOLVBXOGKTSDU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor in transiently-transfected COS-1 cells.
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 336.36, ALogP 4.65, HBA 3, HBD 1, PSA 34.03, QED 0.82
Compound (SMILES): C[C@@H]1c2cc3c(C(F)(F)F)cc(O)nc3cc2NC(C)(C)[C@H]1C
InChIKey: PDXCFTVMFXAKMC-IUCAKERBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor in transiently-transfected COS-1 cells.
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 324.35, ALogP 4.9, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): CCCC1(C)CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: OZOCEQJJPURLNT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor in transiently-transfected COS-1 cells.
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 324.35, ALogP 4.88, HBA 3, HBD 2, PSA 45.15, QED 0.83
Compound (SMILES): CC1=CC(C)(C)N(C)c2cc3c(cc21)c(C(F)(F)F)cc(=O)n3C
InChIKey: FYCXKGHEYHXTOX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor in transiently-transfected COS-1 cells.
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 336.36, ALogP 4.19, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): Cc1nn2c(-c3ccccc3)cccc2c1CN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: JQBYEGVGELAAOI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (short) stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 416.96, ALogP 5.29, HBA 4, HBD 0, PSA 23.78, QED 0.45
Compound (SMILES): Cc1nn2c(-c3ccc(F)cc3)cccc2c1CN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: NSRMSZBPAQTJBS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (short) stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.95, ALogP 5.42, HBA 4, HBD 0, PSA 23.78, QED 0.43
Compound (SMILES): C=C(C)CCl
InChIKey: OHXAOPZTJOUYKM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 90.55, ALogP 1.8, HBA 0, HBD 0, PSA 0, QED 0.34
Compound (SMILES): CC1c2cc3c(C(F)(F)F)cc(O)nc3cc2NC(C)(C)C1(C)C
InChIKey: RJAYIUMTPVLORX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor in transiently-transfected COS-1 cells.
Measurement: Ki = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 338.37, ALogP 5.29, HBA 3, HBD 2, PSA 45.15, QED 0.69
Compound (SMILES): CC(C)C1CC(C)(C)Nc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: VDLLXEPXPVSVBG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor in transiently-transfected COS-1 cells.
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 338.37, ALogP 5.29, HBA 3, HBD 2, PSA 45.15, QED 0.74
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(cc21)c(C(F)(F)F)cc(=O)n3C
InChIKey: XCZSJKKONDGKDF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor in transiently-transfected COS-1 cells.
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 322.33, ALogP 4.16, HBA 3, HBD 1, PSA 34.03, QED 0.79
Compound (SMILES): CS(=O)(=O)CCNc1nc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cs1
InChIKey: XQUZETKLGCMJIF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR overexpressing HN5 (Head and neck) tumor cell proliferation
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 477.97, ALogP 4.75, HBA 8, HBD 2, PSA 96.87, QED 0.4
Compound (SMILES): CC1(C)Cc2cc3c(C(F)(F)F)cc(O)nc3cc2NC1(C)C
InChIKey: CKHBTRYMEBPKMF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor in transiently-transfected COS-1 cells.
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 324.35, ALogP 4.73, HBA 3, HBD 2, PSA 45.15, QED 0.74
Compound (SMILES): O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1ccc(Cl)c(C(=O)O)c1
InChIKey: ONVZFCHLOZUXRP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity to GSK-3beta (unknown origin) expressed in Sf21 cells assessed as dissociation constant
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 377.18, ALogP 3.17, HBA 4, HBD 3, PSA 95.5, QED 0.71
Compound (SMILES): CS(=O)(=O)CCNc1nc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)cc4)c3c2)cs1
InChIKey: LFJRDQBYPYZMLW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR overexpressing HN5 (Head and neck) tumor cell proliferation
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 531.66, ALogP 5.53, HBA 9, HBD 2, PSA 106.1, QED 0.24
Compound (SMILES): Fc1ccc(-c2cccc3c(CN4CCN(c5ccc(Cl)cc5)CC4)cnn23)cc1
InChIKey: LAZCWDPLJFPPDI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (short) stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 420.92, ALogP 5.12, HBA 4, HBD 0, PSA 23.78, QED 0.46
Compound (SMILES): NC(=O)C1CCS[C@@H]2C[C@]3(CCCN3C(=O)[C@@H]3CCCN3)C(=O)N12
InChIKey: WAMSRMUXQPANBA-UTEDSILMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitor constant of compound for high affinity component of [3H]spiroperidol/N-propylnorapomorphine binding to Dopamine receptor D2 in presence of Gpp(NH)p
Measurement: Ki = 0.122 nM (pChEMBL 9.90999984741211)
Descriptors: MW 352.46, ALogP -0.35, HBA 5, HBD 2, PSA 95.74, QED 0.71
Compound (SMILES): O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1ccc(O)c(Cl)c1
InChIKey: YYGKSMKAYKZSBC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human wild type adenosine A2A receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 349.17, ALogP 3.18, HBA 4, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): CCC1CC(C)(C)Nc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: KXRGUCHKDGYOHL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor in transiently-transfected COS-1 cells.
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 324.35, ALogP 5.05, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): CCC1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2NC1(C)C
InChIKey: AETQCZVPWXCWNA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor in transiently-transfected COS-1 cells.
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 324.35, ALogP 4.73, HBA 3, HBD 2, PSA 45.15, QED 0.8
Compound (SMILES): CC1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2NC1(C)C
InChIKey: CAEHKTJNVMDKLN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor in transiently-transfected COS-1 cells.
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 310.32, ALogP 4.34, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): O=C1NC(=O)C(c2cccc([N+](=O)[O-])c2)=C1Nc1cc(Cl)c(O)c(Cl)c1
InChIKey: QOJSERWVVHZZPL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration was determined against human glycogen synthase kinase-3 alpha
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.17, ALogP 3.09, HBA 6, HBD 3, PSA 121.57, QED 0.32
Compound (SMILES): C#Cc1cccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cnn12
InChIKey: NVYMBZSBOQRSFH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (short) stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 350.85, ALogP 3.29, HBA 4, HBD 0, PSA 23.78, QED 0.68
Compound (SMILES): CC1=CC(C)(C)Nc2c1cc1c(C(F)(F)F)cc(O)nc1c2C
InChIKey: WKPDFIDLZGAWOW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor in transiently-transfected COS-1 cells.
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 322.33, ALogP 4.88, HBA 3, HBD 2, PSA 45.15, QED 0.73
Compound (SMILES): COc1ccccc1C1=C(Nc2cc(Cl)c(O)c(Cl)c2)C(=O)NC1=O
InChIKey: PYBQDPOCAWUSJF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 379.2, ALogP 3.19, HBA 5, HBD 3, PSA 87.66, QED 0.56
Compound (SMILES): CC1=CC(C)(C)Nc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: REOPBPDUXSVBMY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor in transiently-transfected COS-1 cells.
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 308.3, ALogP 4.57, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cc(Cl)c(O)c(Cl)c1
InChIKey: LLELAEGDEATZFN-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 36587.9 nM (pChEMBL 4.440000057220459)
Descriptors: MW 383.62, ALogP 3.83, HBA 4, HBD 3, PSA 78.43, QED 0.56
Compound (SMILES): COc1ccccc1C1=C(Nc2ccc(O)c(Cl)c2)C(=O)NC1=O
InChIKey: IDPHPRPMCOPJNX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 344.75, ALogP 2.53, HBA 5, HBD 3, PSA 87.66, QED 0.59
Compound (SMILES): O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1ccc(O)c(Cl)c1
InChIKey: TVXWKAUMIVTQTA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 349.17, ALogP 3.18, HBA 4, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): CS(=O)(=O)CCNc1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(C(F)(F)F)c5)cc4)c3c2)cs1
InChIKey: VTMJQSPPJIJGNW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR overexpressing HN5 (Head and neck) tumor cell proliferation
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 599.66, ALogP 6.55, HBA 9, HBD 2, PSA 106.1, QED 0.19
Compound (SMILES): CC1CC(C)(C)Nc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: SWMIPBWORQVDRL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor in transiently-transfected COS-1 cells.
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 310.32, ALogP 4.66, HBA 3, HBD 2, PSA 45.15, QED 0.74
Compound (SMILES): CC1=CC(C)(C)Nc2cc3nc(O)cc(C)c3cc21
InChIKey: UOYTXPZOHZGXMV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor in transiently-transfected COS-1 cells.
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 254.33, ALogP 3.86, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): OCc1ccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cnn2c1
InChIKey: SAPCLYRXCUDCRV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (short) stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 356.86, ALogP 2.8, HBA 5, HBD 1, PSA 44.01, QED 0.78
Compound (SMILES): Cc1cccn2ncc(CN3CCN(c4ccc(Cl)cc4)CC3)c12
InChIKey: FVQOIDZBAPLYGQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (short) stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 340.86, ALogP 3.62, HBA 4, HBD 0, PSA 23.78, QED 0.73
Compound (SMILES): OCc1cccn2ncc(CN3CCN(c4ccc(Cl)cc4)CC3)c12
InChIKey: AYTNWERJAAXIPL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (short) stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 356.86, ALogP 2.8, HBA 5, HBD 1, PSA 44.01, QED 0.78
Compound (SMILES): C[Si](C)(C)c1cccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cnn12
InChIKey: VLCYCTQMMKCUDI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned dopamine receptor D2 (short) stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 399.01
Compound (SMILES): O=C1NC(=O)C(c2ccccc2)=C1Nc1ccccc1
InChIKey: ACQZMAJVOPRMQJ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 32609 nM (pChEMBL 4.489999771118164)
Descriptors: MW 264.28, ALogP 2.17, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): O=C(CCCCCN1CCN(c2noc3ccccc23)CC1)c1ccccc1O
InChIKey: BWXABDUNWUIBLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity of compound was tested for 5-hydroxytryptamine 2A receptor
Measurement: Ki = 7.97 nM (pChEMBL 8.100000381469727)
Descriptors: MW 393.49, ALogP 4.1, HBA 6, HBD 1, PSA 69.81, QED 0.46
Compound (SMILES): O=C(O)c1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: IOTPUQIURNWCBL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 358.37, ALogP 5.25, HBA 2, HBD 2, PSA 65.98, QED 0.52
Compound (SMILES): Fc1ccc(-c2cc(-c3cccc(Cl)c3)[nH]c2-c2ccncc2)cc1
InChIKey: YOFQALFMYOUGSF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the human glucagon receptor (GGR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 348.81, ALogP 6.2, HBA 1, HBD 1, PSA 28.68, QED 0.47
Compound (SMILES): Cc1cc(-c2ccc(F)cc2)c(-c2ccncc2)[nH]1
InChIKey: ZIRPNTIMTLOHIL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 252.29, ALogP 4.19, HBA 1, HBD 1, PSA 28.68, QED 0.73
Compound (SMILES): Clc1ccc(-c2ccc(-c3ccncc3)[nH]2)cc1
InChIKey: XPWZPRGVSSXETH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the murine glucagon receptor (GGR) expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 254.72, ALogP 4.4, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): COc1cccc(C2=C(Nc3cccc(O)c3)C(=O)NC2=O)c1
InChIKey: GWBKUWJEWLWOTH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 310.31, ALogP 1.88, HBA 5, HBD 3, PSA 87.66, QED 0.75
Compound (SMILES): Fc1ccc(-c2cc(-c3ccccc3)[nH]c2-c2ccncc2)cc1
InChIKey: GFHBMDLZPIDPHI-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the murine glucagon receptor (GGR) expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 314.36, ALogP 5.55, HBA 1, HBD 1, PSA 28.68, QED 0.53
Compound (SMILES): Fc1ccc(-c2cc(C3CCCCC3)[nH]c2-c2ccncc2)cc1
InChIKey: KVOWJSITTRQRSW-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the human glucagon receptor (GGR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 320.41, ALogP 5.93, HBA 1, HBD 1, PSA 28.68, QED 0.64
Compound (SMILES): CCCOc1c(NC(=O)N(C)O)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1OC
InChIKey: INTBCVQSXXPZPS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro affinity for human PAF receptor on platelet membranes using [3H]PAF displacement.
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 490.55, ALogP 4.96, HBA 8, HBD 2, PSA 107.95, QED 0.36
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc(O)c2)C(=O)NC1=O
InChIKey: HFIYFKUCCHWYDX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 310.31, ALogP 1.88, HBA 5, HBD 3, PSA 87.66, QED 0.75
Compound (SMILES): CCCOc1c(NC(=O)N(O)Cc2ccccc2)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1OC
InChIKey: GODQIDMDYBTWQN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase in RBL-2H3 (Rat basophilic leukemia) cells.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 566.65, ALogP 6.53, HBA 8, HBD 2, PSA 107.95, QED 0.19
Compound (SMILES): CCCOc1c(NC(=O)N(O)C2CCCCC2)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1OC
InChIKey: QCHIKUDBAALGIC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro affinity for human PAF receptor on platelet membranes using [3H]PAF displacement.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 558.67, ALogP 6.66, HBA 8, HBD 2, PSA 107.95, QED 0.23
Compound (SMILES): CCCOc1c(NC(=O)N(O)C(C)CC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1OC
InChIKey: APPWRAFBZLNNIZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase in RBL-2H3 (Rat basophilic leukemia) cells.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 532.63, ALogP 6.12, HBA 8, HBD 2, PSA 107.95, QED 0.25
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: YXILDSPXTJTSFQ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the murine glucagon receptor (GGR) expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 326.78, ALogP 4.57, HBA 3, HBD 1, PSA 54.98, QED 0.71
Compound (SMILES): CCCOc1c(NC(=O)N(O)C(C)C)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1OC
InChIKey: RQHFYLDVMMJFGB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase in RBL-2H3 (Rat basophilic leukemia) cells.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 518.61, ALogP 5.73, HBA 8, HBD 2, PSA 107.95, QED 0.29
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccc(Br)cc1
InChIKey: FUXIPODKBLQFAK-JOCHJYFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix metalloprotease-1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 542.41, ALogP 4.16, HBA 4, HBD 4, PSA 128.36, QED 0.27
Compound (SMILES): CCCOc1ccc(Cl)cc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: LAVFRHVGDMNZAT-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the murine glucagon receptor (GGR) expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 423.34, ALogP 7.51, HBA 2, HBD 1, PSA 37.91, QED 0.35
Compound (SMILES): Clc1ccc(-c2cc(C3CCCCC3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UUCRTNYYUCNASU-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the murine glucagon receptor (GGR) expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 336.87, ALogP 6.44, HBA 1, HBD 1, PSA 28.68, QED 0.58
Compound (SMILES): CC(C)c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: WOTBMMLGQCLKIC-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the human glucagon receptor (GGR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 296.8, ALogP 5.52, HBA 1, HBD 1, PSA 28.68, QED 0.68
Compound (SMILES): C/N=C(\NS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: NMOHILMYXVQGHO-OAQYLSRUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Affinity to displace CP-55940 binding from Cannabinoid receptor 2 of human expressed in CHO cells
Measurement: Ki = 3515 nM (pChEMBL 5.449999809265137)
Descriptors: MW 520.96, ALogP 5.13, HBA 4, HBD 1, PSA 74.13, QED 0.38
Compound (SMILES): O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cccc(Cl)c1
InChIKey: OBJPHIOAHHIJPG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 333.17, ALogP 3.47, HBA 3, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): C/N=C(\NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: AXJQVVLKUYCICH-NRFANRHFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Affinity to displace CP-55940 binding from Cannabinoid receptor 2 of human expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 487.41, ALogP 4.76, HBA 4, HBD 1, PSA 74.13, QED 0.43
Compound (SMILES): C/N=C(\NS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: NMOHILMYXVQGHO-NRFANRHFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Affinity to displace CP-55940 binding from Cannabinoid receptor 2 of human expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 520.96, ALogP 5.13, HBA 4, HBD 1, PSA 74.13, QED 0.38