lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(NCNC2N=C(c3nccs3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: JDYKYAAEGHKWPH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor from rat pancreas using [I125]-L-364,718 as the radioligand
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 475.62, ALogP 4.24, HBA 7, HBD 2, PSA 86.69, QED 0.5
Compound (SMILES): CC(C)N(O)C(=O)/C=C/c1ccc2ccccc2c1
InChIKey: YSPUHKNSTMTKLQ-CSKARUKUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against RBL-1 5-LO
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 255.32, ALogP 3.48, HBA 2, HBD 1, PSA 40.54, QED 0.52
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)OCCOc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)CC(=O)O)cc2s1
InChIKey: ZZLLLCNRSQXFHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cloned isozyme, human carbonic anhydrase II
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 905.96, ALogP -1.1, HBA 20, HBD 5, PSA 338.78, QED 0.04
Compound (SMILES): CCCN(c1ccncc1)n1cc(C=O)c2ccccc21
InChIKey: OCTRGLRMRCYOEE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 279.34, ALogP 3.53, HBA 4, HBD 0, PSA 38.13, QED 0.67
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](OCc4ccc(CN=C=S)cc4)CC[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: QYVRXDNHVNNEIV-ILORQFCNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory concentration was determined against delta-opioid receptor using [3H]- DPDPE radioligand
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 504.65, ALogP 4.14, HBA 7, HBD 2, PSA 74.52, QED 0.44
Compound (SMILES): C[C@H](CNc1cccc(CC(=O)O)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: XLHISXVBDXEKEW-ACJLOTCBSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-2 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 362.86, ALogP 3.09, HBA 4, HBD 4, PSA 81.59, QED 0.55
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](OCc4ccccc4CN=C=S)CC[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: IDVCTKLFKIONIA-ILORQFCNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory concentration was determined against delta-opioid receptor using [3H]- DPDPE radioligand
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 504.65, ALogP 4.14, HBA 7, HBD 2, PSA 74.52, QED 0.44
Compound (SMILES): C[C@H](CNc1ccc(C(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: OZIAJCOMKLQAHB-PXAZEXFGSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-2 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 348.83, ALogP 3.16, HBA 4, HBD 4, PSA 81.59, QED 0.59
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](OCc4ccccc4N=C=S)CC[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: ASQKMNDCAVTNOQ-OWGJQLEISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory concentration was determined against delta-opioid receptor using [3H]- DPDPE radioligand
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 490.63, ALogP 4.28, HBA 7, HBD 2, PSA 74.52, QED 0.47
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](OCc4cccc(N=C=S)c4)CC[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: HUGRODXDKPWVHV-OWGJQLEISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory concentration was determined against delta-opioid receptor using [3H]- DPDPE radioligand
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 490.63, ALogP 4.28, HBA 7, HBD 2, PSA 74.52, QED 0.47
Compound (SMILES): O=C(N[C@@H](CNC(=O)c1cccc2c1cnn2CCCNC1=NCCN1)C(=O)O)OCc1ccccc1
InChIKey: PMYKPYVULHEBGS-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Vitronectin receptor (alpha V beta 3) binding
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 507.55, ALogP 1.08, HBA 9, HBD 5, PSA 158.97, QED 0.24
Compound (SMILES): CN(O)C(=O)/C(=C/c1ccc2ccccc2c1)c1ccccc1
InChIKey: UYZDHOARIGTLJD-XMHGGMMESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against RBL-1 5-LO
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 303.36, ALogP 4.23, HBA 2, HBD 1, PSA 40.54, QED 0.34
Compound (SMILES): CN(c1ccncc1)n1ccc2cc(Br)ccc21
InChIKey: LCPXLRHRFOEFHQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 302.18, ALogP 3.7, HBA 3, HBD 0, PSA 21.06, QED 0.72
Compound (SMILES): CCCN(c1ccncc1)n1c(C)cc2ccccc21
InChIKey: JCEBKNUYKMFQGZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 265.36, ALogP 4.02, HBA 3, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): C#CCN(c1ccncc1)n1ccc2ccccc21
InChIKey: KUBLGYWISNGZNK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 247.3, ALogP 2.94, HBA 3, HBD 0, PSA 21.06, QED 0.66
Compound (SMILES): C/C(=C\C(=O)N(C)O)c1ccc2ccccc2c1
InChIKey: FUOZIQVWFBVCDY-PKNBQFBNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against RBL-1 5-LO
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 241.29, ALogP 3.09, HBA 2, HBD 1, PSA 40.54, QED 0.5
Compound (SMILES): C=CCN(c1ccncc1)n1ccc2ccccc21
InChIKey: HPHYXLXHERUQOH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 249.32, ALogP 3.49, HBA 3, HBD 0, PSA 21.06, QED 0.66
Compound (SMILES): CC(C)N(c1ccncc1)n1ccc2ccccc21
InChIKey: LWXMYCZRAJRIND-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 251.33, ALogP 3.71, HBA 3, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): Cc1ccc(-c2ccccc2NCC2=NCCN2)s1
InChIKey: KMJVEYIACAOTSD-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro activation of human Alpha-1B receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 271.39, ALogP 3.14, HBA 4, HBD 2, PSA 36.42, QED 0.9
Compound (SMILES): c1ccc(-c2cnoc2)c(NCC2=NCCN2)c1
InChIKey: CDXFPRMENPXJMR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro activation of human Alpha-1B receptor expressed in rat-1 fibroblasts via calcium mobilization through the Gq coupled PLC pathway as functional assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 242.28, ALogP 1.76, HBA 5, HBD 2, PSA 62.45, QED 0.86
Compound (SMILES): O=C(N[C@H](CNC(=O)c1ccc2cnn(CCCNC3=NCCN3)c2c1)C(=O)O)OCc1ccccc1
InChIKey: NIMMIDDHNJYCGX-HXUWFJFHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Vitronectin receptor (alpha V beta 3) binding
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 507.55, ALogP 1.08, HBA 9, HBD 5, PSA 158.97, QED 0.24
Compound (SMILES): CN(c1ccncc1)n1ccc2cc([N+](=O)[O-])ccc21
InChIKey: QVETYJWSBDNUGB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 268.28, ALogP 2.84, HBA 5, HBD 0, PSA 64.2, QED 0.54
Compound (SMILES): CCCN(c1ccncc1)n1ccc2cc(Cl)ccc21
InChIKey: HQWVGYBVUZNQFB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 285.78, ALogP 4.37, HBA 3, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): CCCN(c1ccncc1)n1ccc2cc(Br)ccc21
InChIKey: ZGKKKWMQYVOFGE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibitory activity against norepinephrine (NE) uptake in rat whole brain synaptosome preparation
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 330.23, ALogP 4.48, HBA 3, HBD 0, PSA 21.06, QED 0.7
Compound (SMILES): O=C(Oc1cccc(O)c1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: NBSOGEPSWSTCKZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated DNA synthesis in ER22 cells, by measuring [3H]Me-dT incorporation into ER 22 cells
Measurement: IC50 >> 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 367.36, ALogP 3.34, HBA 7, HBD 5, PSA 119.25, QED 0.27
Compound (SMILES): CC1Cc2ccccc2C1=O
InChIKey: BEKNOGMQVKBMQN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 146.19, ALogP 2.06, HBA 1, HBD 0, PSA 17.07, QED 0.55
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccn3)c3ccccc3N(CC(=O)C3CCCC3)C2=O)c1
InChIKey: OCGNQQOEEKCTPC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor from rat pancreas using [I125]-L-364,718 as the radioligand
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 495.58, ALogP 4.48, HBA 5, HBD 2, PSA 103.76, QED 0.53
Compound (SMILES): O=C(C#Cc1ccccc1)NO
InChIKey: AWFPOGFCGFJTMJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against RBL-1 5-LO
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 161.16, ALogP 0.54, HBA 2, HBD 2, PSA 49.33, QED 0.33
Compound (SMILES): Cc1cccc(F)c1
InChIKey: BTQZKHUEUDPRST-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 110.13, ALogP 2.13, HBA 0, HBD 0, PSA 0, QED 0.48
Compound (SMILES): CC1Cc2ccc(F)cc2C1=O
InChIKey: BABIQLUCYVRCIX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 164.18, ALogP 2.2, HBA 1, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): COc1ccc([P@](=O)(OCCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: SLHHOJZYTMNFRR-OKXSDPAFSA-N
Target: Amphiregulin (SINGLE PROTEIN), Homo sapiens
UniProt: P15514
Assay: In vitro amphiregulin shedding inhibition
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 458.37, ALogP 3.41, HBA 5, HBD 2, PSA 88.1, QED 0.38
Compound (SMILES): COc1ccc([P@](=O)(OCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: DZWVTHAIOWIVNT-ZQHDKMAOSA-N
Target: Amphiregulin (SINGLE PROTEIN), Homo sapiens
UniProt: P15514
Assay: In vitro amphiregulin shedding inhibition
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 444.35, ALogP 3.02, HBA 5, HBD 2, PSA 88.1, QED 0.4
Compound (SMILES): COc1ccc([P@](=O)(OCC(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: YYRRVFYCIQQYHU-JWRCQZCYSA-N
Target: Amphiregulin (SINGLE PROTEIN), Homo sapiens
UniProt: P15514
Assay: In vitro amphiregulin shedding inhibition
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 426.36, ALogP 2.73, HBA 5, HBD 2, PSA 88.1, QED 0.4
Compound (SMILES): COc1ccc(C)cc1
InChIKey: CHLICZRVGGXEOD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 122.17, ALogP 2, HBA 1, HBD 0, PSA 9.23, QED 0.55
Compound (SMILES): COc1cccc(C)c1
InChIKey: OSIGJGFTADMDOB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 122.17, ALogP 2, HBA 1, HBD 0, PSA 9.23, QED 0.55
Compound (SMILES): COc1ccccc1C1CCN(CCCSc2nc3sc(C)c(C)c3c(=O)n2N)CC1
InChIKey: YMNMPQRISIFNCA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: In vitro inhibitory concentration against radioligand [3H]5-HT binding to 5-hydroxytryptamine 1B receptor in rat striatal membrane
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 458.65, ALogP 4.16, HBA 8, HBD 1, PSA 73.38, QED 0.25
Compound (SMILES): CCOCCOc1ccc([P@](=O)(OCC)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: SQYRXZTYDRVAMZ-UKPGIYTDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory constant against recombinant human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 448.46, ALogP 2.89, HBA 6, HBD 2, PSA 97.33, QED 0.25
Compound (SMILES): COc1ccc([P@@](=O)(OCCCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: ZJYCLDORACELQK-AYLZSAKASA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory constant against recombinant human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki > 650 nM (pChEMBL 6.186999797821045)
Descriptors: MW 472.4, ALogP 3.81, HBA 5, HBD 2, PSA 88.1, QED 0.26
Compound (SMILES): COc1ccc([P@](=O)(OCCCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: ZJYCLDORACELQK-WHUARKNTSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory constant against recombinant human stromelysin-1 (Matrix metalloprotease-3)
Measurement: Ki = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 472.4, ALogP 3.81, HBA 5, HBD 2, PSA 88.1, QED 0.26
Compound (SMILES): C[C@H](CNc1ccccc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: IUDHYTDAODRVLB-DYVFJYSZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Ability to cause cAMP accumulation in CHO cells expressing human beta-2 AR expressed as the negative logarithm of the molar drug concentration
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 304.82, ALogP 3.46, HBA 3, HBD 3, PSA 44.29, QED 0.73
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1
InChIKey: ZPTVNYMJQHSSEA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 137.14, ALogP 1.9, HBA 2, HBD 0, PSA 43.14, QED 0.44
Compound (SMILES): CCO[P@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO
InChIKey: RBLCSCFFNCADJO-DNOBIOAJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 390.38, ALogP 2.48, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cc2nc(O)c(O)nc2cc1[N+](=O)[O-]
InChIKey: RWVIMCIPOAXUDG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 252.14, ALogP 0.86, HBA 8, HBD 2, PSA 152.52, QED 0.59
Compound (SMILES): CCOC(=O)C(C)(CC)Oc1ccc(Cc2ccc(Cl)cc2)cc1
InChIKey: YWQGBCXVCXMSLJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.85, ALogP 5.04, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): OCCn1cnc2c(O)nc(Nc3ccccc3)nc21
InChIKey: STQPWMSEOLADHB-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of HSV-1 thymidine kinase, 1 uM [3H]thymidine and ATP as phosphate donor
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 271.28, ALogP 1.27, HBA 7, HBD 3, PSA 96.09, QED 0.66
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCc2ccccc21
InChIKey: FGDQQAHGMHOQDV-WVQWTBLQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 490.6, ALogP 3.56, HBA 4, HBD 5, PSA 123.32, QED 0.22
Compound (SMILES): O=C(O)/C=C/C(=O)NCc1ccccc1
InChIKey: BHWGQIYJCMMSNM-VOTSOKGWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 205.21, ALogP 0.94, HBA 2, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C
InChIKey: BQIPXWYNLPYNHW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.41, ALogP 2.27, HBA 5, HBD 2, PSA 67.79, QED 0.6
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GASXZKAGQYGRIY-YMVNVKPHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 using [3H]DPDPE as radioligand
Measurement: Ki = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 1534.89
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AZBFJRKVMWGATI-DNDVRUBMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 expressed on CHO cells
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 1319.59
Compound (SMILES): O=C(O)/C=C/C(=O)NCCc1ccccc1
InChIKey: IREPTAJLMFBTRP-VOTSOKGWSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 152.62 nM (pChEMBL 6.820000171661377)
Descriptors: MW 219.24, ALogP 0.99, HBA 2, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): COc1ccccc1OCCNCC(O)c1ccc(C)c(S(N)(=O)=O)c1
InChIKey: LVEXHFZHOIWIIP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.47, ALogP 1.35, HBA 6, HBD 3, PSA 110.88, QED 0.57
Compound (SMILES): CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1
InChIKey: WDQPAMHFFCXSNU-BGABXYSRSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 473.41, ALogP 7.49, HBA 4, HBD 1, PSA 42.21, QED 0.27
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2CC(CP(=O)(O)O)CP(=O)(O)O
InChIKey: FFBIISIICFTESN-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor expressed in 1321N1 cells assessed as inhibition of 2-MeS-ADP-stimulated PLC activity
Measurement: IC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 399.67, ALogP 0.49, HBA 7, HBD 5, PSA 170.69, QED 0.33
Compound (SMILES): COc1ccc(CCC(C)NCC(O)c2ccc(O)c([S+](C)[O-])c2)cc1
InChIKey: PAQZZCOZHPGCFW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.51, ALogP 2.78, HBA 5, HBD 3, PSA 84.78, QED 0.59
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1
InChIKey: OENHQHLEOONYIE-JLTXGRSLSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 536.89, ALogP 12.61, HBA 0, HBD 0, PSA 0, QED 0.24
Compound (SMILES): Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1
InChIKey: UUOJIACWOAYWEZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: DRUGMATRIX: Adrenergic beta1 radioligand binding (ligand: [125I] Cyanopindolol)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 380.49, ALogP 4.47, HBA 4, HBD 2, PSA 63.35, QED 0.59
Compound (SMILES): CC(C)(C)NCC(O)COc1ccc(NC(=O)NC2CCCCC2)cc1
InChIKey: MXFWWQICDIZSOA-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to beta2 adrenergic receptor (unknown origin) by radioligand binding assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 363.5, ALogP 3.27, HBA 4, HBD 4, PSA 82.62, QED 0.6
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NCc1ccncc1
InChIKey: BLAFVGLBBOPRLP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 371.36, ALogP 4.96, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-LHHVKLHASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 77320 nM (pChEMBL 4.110000133514404)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: MZYDFYKGCPLSCB-AGRNAASLSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin receptor in rat cerebellar membrane (ET-B) from adult blue laurie rat
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1791.11
Compound (SMILES): CN1CCC[C@H]1c1cccnc1.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O
InChIKey: RFEJUZJILGIRHQ-XRIOVQLTSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): O=C(Nc1cccc(-c2cncc3ccccc23)c1)c1ccccc1NCc1ccncc1
InChIKey: IGMQBINYIPIDJQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: In vitro inhibition of Vascular endothelial growth factor receptor 3 [VEGFR-3(Flt-4)] expressed in baculovirus
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 430.51, ALogP 6.16, HBA 4, HBD 2, PSA 66.91, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)NCCCCCCCC(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: NHZQUBBECJWSBV-CFXZIQGZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against Endothelin B receptor in rat cerebellar membrane (ET-B) from adult blue laurie rat
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1637.99
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)NCCCCC(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: DOBUMMJIGJNUMP-ANRTWLEFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin receptor in rat cerebellar membrane (ET-B) from adult blue laurie rat
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1595.91
Compound (SMILES): Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
InChIKey: SWLMUYACZKCSHZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.79, ALogP 6.64, HBA 3, HBD 0, PSA 17.82, QED 0.41
Compound (SMILES): CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1
InChIKey: QYQDKDWGWDOFFU-IUODEOHRSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.64, ALogP -0.65, HBA 13, HBD 3, PSA 172.46, QED 0.26
Compound (SMILES): O=C(Oc1ccccc1C(=O)O)c1ccccc1O
InChIKey: WVYADZUPLLSGPU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 258.23, ALogP 2.31, HBA 4, HBD 2, PSA 83.83, QED 0.65
Compound (SMILES): CC(C(=O)O)c1cccc(Oc2ccccc2)c1
InChIKey: RDJGLLICXDHJDY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2 production by enzyme immunoassay
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 242.27, ALogP 3.67, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): Cc1cnc(C(=O)O)c[n+]1[O-]
InChIKey: DJQOOSBJCLSSEY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 154.12, ALogP -0.28, HBA 3, HBD 1, PSA 77.13, QED 0.45
Compound (SMILES): CC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: URGYPDKRIKINRO-GIFXNVAJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 481.64, ALogP 4.32, HBA 4, HBD 4, PSA 107.53, QED 0.27
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: XAHWTAYXASVGFG-BPUDTRNYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 467.61, ALogP 3.93, HBA 4, HBD 4, PSA 107.53, QED 0.3
Compound (SMILES): CC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: URGYPDKRIKINRO-VDKIKQQVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 481.64, ALogP 4.32, HBA 4, HBD 4, PSA 107.53, QED 0.27
Compound (SMILES): CC1(C)CC=C(c2ccc(Cl)cc2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: KVOZBEGIILRVTE-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from Retinoic acid receptor gamma using transactivation assay
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 412.92, ALogP 6.55, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): O=C1NNC(=O)c2ccccc2SSc2ccccc2C(=O)NNC(=O)c2ccccc2SSc2ccccc21
InChIKey: ZFFCQXUXSGUXST-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase (pre-incubated with Mn+2, and DNA on ice for 15 min followed by drug for 1h) in 3'' processing of postassembly
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 604.76, ALogP 5.75, HBA 8, HBD 4, PSA 116.4, QED 0.19
Compound (SMILES): O=C(NNC(=O)c1ccccc1SSc1ccccc1C(=O)NNC(=O)c1ccccc1S)c1ccccc1S
InChIKey: LLSCXYAYBZEUTP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase (pre-incubated with Mn+2, and DNA on ice for 15 min followed by drug for 1h) in 3'' processing of postassembly
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 606.78, ALogP 5.21, HBA 8, HBD 6, PSA 116.4, QED 0.1
Compound (SMILES): O=C(NNC(=O)c1ccccc1S)c1ccccc1S
InChIKey: BCDWFVITTFIUNV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase (pre-incubated with Mn+2, and DNA on ice for 15 min followed by drug for 1h) in 3'' processing of postassembly
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 304.4, ALogP 2.34, HBA 4, HBD 4, PSA 58.2, QED 0.51
Compound (SMILES): CC1(C)CC=C(c2ccc(C(F)(F)F)cc2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: IJTAKWJCOFQAIB-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from Retinoic acid receptor gamma using transactivation assay
Measurement: Kd = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 446.47, ALogP 6.92, HBA 1, HBD 1, PSA 37.3, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1cccc2ccccc12)C(N)=O
InChIKey: ZOSNQMLKRGKNRN-JVVMDBNWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity in mouse melanocortin-4 receptor stably expressed in HEK293 cells
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 696.81, ALogP 0.09, HBA 7, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): COc1cc(C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(CCCc2cccnc2)CCCc2cccnc2)cc(OC)c1OC
InChIKey: CGVWPQOFHSAKRR-NDEPHWFRSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 by fluorescence polarization assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 603.72, ALogP 5.02, HBA 9, HBD 0, PSA 117.15, QED 0.13
Compound (SMILES): COc1cccc(C(=O)NCCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: SPVJCKMDCFPHSX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 using [3H]spiroperidol as radioligand
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 450.41, ALogP 4.72, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: NFALCSTYLUFIHX-TWAFHRHTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against Endothelin B receptor in rat cerebellar membrane (ET-B) from adult blue laurie rat
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1496.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: OETKRDJJNWJFOP-OUBBGVQJSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against Endothelin B receptor in rat cerebellar membrane (ET-B) from adult blue laurie rat
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1409.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: VEIVGAZRXCMCGI-QLTPMWFJSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against Endothelin B receptor in rat cerebellar membrane (ET-B) from adult blue laurie rat
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1670.93
Compound (SMILES): COc1cccc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: FAAVUZJXYXGQAR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 using [3H]spiroperidol as radioligand
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 422.36, ALogP 3.94, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): Cc1c(NC(C)C)c(=O)n(-c2ccccc2)n1C
InChIKey: XOZLRRYPUKAKMU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 245.33, ALogP 2.3, HBA 4, HBD 1, PSA 38.96, QED 0.9
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1c(-c3ccc(N(C)C)cc3)nc3ccc([N+](=O)[O-])cc3c1=O)CC2
InChIKey: NYPGJZWAUHDNPD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin)
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 529.6, ALogP 4.11, HBA 9, HBD 0, PSA 102.97, QED 0.25
Compound (SMILES): COc1cccc(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: LNAUHJFPPUQFSP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 using [3H]spiroperidol as radioligand
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 436.38, ALogP 4.33, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3cccc4ccccc34)CC2)c1
InChIKey: LNJYRDUSWBJTCS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 using [3H]spiroperidol as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 389.5, ALogP 3.4, HBA 4, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1
InChIKey: YXFLQXXMKGQVQR-ZFJSRUIDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 452.6, ALogP 4.51, HBA 3, HBD 3, PSA 95.5, QED 0.47
Compound (SMILES): CC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1
InChIKey: QZATUGXXMHCJRV-GIFXNVAJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 466.62, ALogP 4.9, HBA 3, HBD 3, PSA 95.5, QED 0.41
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1
InChIKey: YXFLQXXMKGQVQR-BPUDTRNYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 452.6, ALogP 4.51, HBA 3, HBD 3, PSA 95.5, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: IDHJMMZCVSLAEB-UANWIAGESA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against Endothelin B receptor in rat cerebellar membrane (ET-B) from adult blue laurie rat
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1869.16
Compound (SMILES): COc1ccc(CCNCCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: UPKQNCPKPOLASS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Mechanism based inhibition of human cytochrome P450 3A4 using expressed CYP3A4 cDNA
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 440.58, ALogP 4.75, HBA 6, HBD 1, PSA 72.74, QED 0.45
Compound (SMILES): CC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1
InChIKey: QZATUGXXMHCJRV-VDKIKQQVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 466.62, ALogP 4.9, HBA 3, HBD 3, PSA 95.5, QED 0.41
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)c1
InChIKey: NMOZOQNFWYWZQF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human thrombin.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 533.51, ALogP 4.06, HBA 6, HBD 3, PSA 133.1, QED 0.32
Compound (SMILES): C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: XAHWTAYXASVGFG-ZFJSRUIDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 8765 nM (pChEMBL 5.059999942779541)
Descriptors: MW 467.61, ALogP 3.93, HBA 4, HBD 4, PSA 107.53, QED 0.3
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity was measured on Cytochrome P450 19A1
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cccnc1
InChIKey: XXRVYAFBUDSLJX-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 363.8, ALogP 3.29, HBA 6, HBD 0, PSA 74.72, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: GWBNFTMMLYSBAT-ORYMTKCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity in mouse melanocortin-4 receptor stably expressed in HEK293 cells
Measurement: EC50 = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 696.81, ALogP 0.09, HBA 7, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O
InChIKey: ZOSNQMLKRGKNRN-ORYMTKCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity in mouse melanocortin-4 receptor stably expressed in HEK293 cells
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 696.81, ALogP 0.09, HBA 7, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCc2ccccc21
InChIKey: FGDQQAHGMHOQDV-NGXZDTIWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 490.6, ALogP 3.56, HBA 4, HBD 5, PSA 123.32, QED 0.22
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-WZBLMQSHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): O=C(CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)Nc1ccccc1
InChIKey: PDWDMFQEOPBNJU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK from CCK2R (unknown origin) expressed in CHO cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 519.56, ALogP 4.53, HBA 4, HBD 3, PSA 110.85, QED 0.33
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ccc(C)cc3)CC2)c1
InChIKey: LTPWRNUOYXUBGY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 using [3H]spiroperidol as radioligand
Measurement: Ki = 7460 nM (pChEMBL 5.130000114440918)
Descriptors: MW 353.47, ALogP 2.56, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ccc(F)cc3)CC2)c1
InChIKey: FUZCSYORSVGTRY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 using [3H]spiroperidol as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 357.43, ALogP 2.39, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): CC(C)c1ccc(C2=CCC(C)(C)c3ccc(C#Cc4ccc(C(=O)O)cc4)cc32)cc1
InChIKey: PJLLBNARZVLBBP-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from Retinoic acid receptor gamma using transactivation assay
Measurement: Kd = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 420.55, ALogP 7.02, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CCc1ccc(C2=CCC(C)(C)c3ccc(C#Cc4ccc(C(=O)O)cc4)cc32)cc1
InChIKey: PAPUNTBXECRLNI-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from Retinoic acid receptor gamma using transactivation assay
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 406.53, ALogP 6.46, HBA 1, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): Cc1cc(C)cc(C2=CCC(C)(C)c3ccc(C#Cc4ccc(C(=O)O)cc4)cc32)c1
InChIKey: KKVUNMOPDLOPLN-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from Retinoic acid receptor gamma using transactivation assay
Measurement: Kd = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 406.53, ALogP 6.51, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: WNAQOLSMVPFGTE-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 85404 nM (pChEMBL 4.068999767303467)
Descriptors: MW 256.74, ALogP 4.05, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ccc(Cl)cn3)CC2)c1
InChIKey: LCDNIOLBPDHUNV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 using [3H]spiroperidol as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 374.87, ALogP 2.3, HBA 5, HBD 1, PSA 57.7, QED 0.84
Compound (SMILES): CC1(C)CC=C(c2ccc(C#N)cc2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: MBSFTWQYXVUVSD-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from Retinoic acid receptor gamma using transactivation assay
Measurement: Kd = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 403.48, ALogP 5.77, HBA 2, HBD 1, PSA 61.09, QED 0.55