lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCC1(c2ccccc2C(F)(F)F)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: WAFKWVRPHCVAGK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 454.88, ALogP 5.79, HBA 2, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): O=C(O)CCC1(c2cccc(C(F)(F)F)c2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: BGFWYEFBAHLCNL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 454.88, ALogP 5.79, HBA 2, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): COc1ccc(C(=O)OCCc2ccc(O)cc2)cc1
InChIKey: DSMAYKYXHOGICG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 272.3, ALogP 2.8, HBA 4, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): CSc1ccc(CC(C)NO)cc1
InChIKey: WSDWYDJPBFHVDU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells after 48 hrs by neutral red assay
Measurement: EC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 197.3, ALogP 2.32, HBA 3, HBD 2, PSA 32.26, QED 0.57
Compound (SMILES): CONC(C)Cc1ccc(SC)cc1
InChIKey: BWEGTFZAQIVRFB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells after 48 hrs by neutral red assay
Measurement: EC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 211.33, ALogP 2.49, HBA 3, HBD 1, PSA 21.26, QED 0.6
Compound (SMILES): CC(N)Cc1ccc(SC(C)(C)C)cc1
InChIKey: CTBHJRJNGBRBTD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing human DG75 cells after 48 hrs by neutral red assay
Measurement: EC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 223.38, ALogP 3.47, HBA 2, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): CC(N)Cc1ccc(SCc2ccccc2)cc1
InChIKey: TXLRFCSLKMDOTM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells after 48 hrs by neutral red assay
Measurement: EC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 257.4, ALogP 3.87, HBA 2, HBD 1, PSA 26.02, QED 0.82
Compound (SMILES): CC(N)Cc1ccc(SCCN(C)C)cc1
InChIKey: TWZJMUNEYGGMHD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells after 48 hrs by neutral red assay
Measurement: EC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 238.4, ALogP 2.23, HBA 3, HBD 1, PSA 29.26, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)c2ncnc3ccsc23)s1
InChIKey: IIEYIFJASGUGAA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 6685 nM (pChEMBL 5.170000076293945)
Descriptors: MW 260.34, ALogP 3.29, HBA 5, HBD 0, PSA 42.85, QED 0.66
Compound (SMILES): Cc1nc(C(=O)c2ccc(C)s2)c2sccc2n1
InChIKey: OUKKULWZHJJUCO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 7847 nM (pChEMBL 5.110000133514404)
Descriptors: MW 274.37, ALogP 3.6, HBA 5, HBD 0, PSA 42.85, QED 0.67
Compound (SMILES): CCc1nc(C(=O)c2ccc(C)s2)c2sccc2n1
InChIKey: NKDGOLBEBWGZMI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 3852 nM (pChEMBL 5.409999847412109)
Descriptors: MW 288.4, ALogP 3.85, HBA 5, HBD 0, PSA 42.85, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)c2nc(N)nc3ccsc23)s1
InChIKey: JRJLWTFAGRPOQJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 275.36, ALogP 2.87, HBA 6, HBD 1, PSA 68.87, QED 0.73
Compound (SMILES): CCNc1nc(C(=O)c2ccc(C)s2)c2sccc2n1
InChIKey: UORNNZUXPLLDIL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 303.41, ALogP 3.72, HBA 6, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1
InChIKey: QPCVHQBVMYCJOM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.49, ALogP 3.99, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): O=C(O)CCC1(c2ccc(C(F)(F)F)cc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: TVNCLEMLTQVHDY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 454.88, ALogP 5.79, HBA 2, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): O=C(O)CCC1(c2ccncc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: JIXUFNPVCLBVDU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 387.87, ALogP 4.17, HBA 3, HBD 2, PSA 82.53, QED 0.81
Compound (SMILES): O=C(O)CCC1(c2cccnc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: BTNSKYZYJVZFJC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 387.87, ALogP 4.17, HBA 3, HBD 2, PSA 82.53, QED 0.81
Compound (SMILES): O=C(O)CCC1(c2ccccn2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: IXTGDXLZCDARRX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 387.87, ALogP 4.17, HBA 3, HBD 2, PSA 82.53, QED 0.81
Compound (SMILES): CC(N)Cc1ccc(Sc2ccccc2)cc1
InChIKey: FPOOXERVBCKPAG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells after 48 hrs by neutral red assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 243.38, ALogP 3.73, HBA 2, HBD 1, PSA 26.02, QED 0.89
Compound (SMILES): CCSc1ccc(CC(C)NC)cc1
InChIKey: LCGABASJFJNHGF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells after 48 hrs by neutral red assay
Measurement: EC50 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 209.36, ALogP 2.95, HBA 2, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): CCNC(C)Cc1ccc(SCC)cc1
InChIKey: UKMQZNZTCNFILP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells after 48 hrs by neutral red assay
Measurement: EC50 = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 223.38, ALogP 3.34, HBA 2, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): CCSc1ccc(CC(C)NO)cc1
InChIKey: JDIRZPZVUPWDQO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells after 48 hrs by neutral red assay
Measurement: EC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 211.33, ALogP 2.71, HBA 3, HBD 2, PSA 32.26, QED 0.58
Compound (SMILES): CCSc1ccc(CC(C)N(C)O)cc1
InChIKey: RMYDTRNCYJXIEA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells after 48 hrs by neutral red assay
Measurement: EC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 225.36, ALogP 3.05, HBA 3, HBD 1, PSA 23.47, QED 0.62
Compound (SMILES): CCSc1ccc(CC(N)CC)cc1
InChIKey: PCPVEGXNPCSDGS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells after 48 hrs by neutral red assay
Measurement: EC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 209.36, ALogP 3.08, HBA 2, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): CCNC(CC)Cc1ccc(SCC)cc1
InChIKey: FXAXBZLCZVSQJT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells after 48 hrs by neutral red assay
Measurement: EC50 = 61235.04 nM (pChEMBL 4.210000038146973)
Descriptors: MW 237.41, ALogP 3.73, HBA 2, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): CCSc1ccc(CC(CC)NO)cc1
InChIKey: HZILCAQYLMPMJC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells after 48 hrs by neutral red assay
Measurement: EC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 225.36, ALogP 3.1, HBA 3, HBD 2, PSA 32.26, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)c2nc(NCC3CCCCC3)nc3ccsc23)s1
InChIKey: ZUIYNLUWOGEEJV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.53, ALogP 5.28, HBA 6, HBD 1, PSA 54.88, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)c2nc(NCc3ccccc3)nc3ccsc23)s1
InChIKey: XNBQOSFSDAUEQP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 7146 nM (pChEMBL 5.150000095367432)
Descriptors: MW 365.48, ALogP 4.9, HBA 6, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)c2nc(NC(C)c3ccccc3)nc3ccsc23)s1
InChIKey: MLKMPNVJTQCFQV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 1077 nM (pChEMBL 5.96999979019165)
Descriptors: MW 379.51, ALogP 5.47, HBA 6, HBD 1, PSA 54.88, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)c2nc(NCc3ccccn3)nc3ccsc23)s1
InChIKey: LOSMYLFZBAOMKI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 366.47, ALogP 4.3, HBA 7, HBD 1, PSA 67.77, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)c2nc(NCc3cccnc3)nc3ccsc23)s1
InChIKey: KGXPCXWPSGPYLH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 366.47, ALogP 4.3, HBA 7, HBD 1, PSA 67.77, QED 0.53
Compound (SMILES): CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C
InChIKey: ZKMNUMMKYBVTFN-HNNXBMFYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of human TASK1 expressed in Xenopus oocytes by whole cell voltage clamp assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 274.41, ALogP 3.51, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): Cn1c(-c2nonc2N)nc2ccccc21
InChIKey: ZIHIDNWPEZFEMR-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 215.22, ALogP 1.21, HBA 6, HBD 1, PSA 82.76, QED 0.66
Compound (SMILES): CC(C)n1c(-c2nonc2N)nc2ccccc21
InChIKey: OOQLAKYHQPZMKP-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 243.27, ALogP 2.25, HBA 6, HBD 1, PSA 82.76, QED 0.75
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1C1CC1
InChIKey: YJNUPBNOZDKQMS-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 241.25, ALogP 2, HBA 6, HBD 1, PSA 82.76, QED 0.74
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1C1CCC1
InChIKey: YOPFBPOFMONRKA-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 255.28, ALogP 2.39, HBA 6, HBD 1, PSA 82.76, QED 0.76
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1C1CCCC1
InChIKey: VHQHJGLYTLVYKC-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 269.31, ALogP 2.78, HBA 6, HBD 1, PSA 82.76, QED 0.77
Compound (SMILES): c1ccc2[nH]c(Nc3ncc(CCNc4ncnc5ccsc45)s3)nc2c1
InChIKey: CPSQBCZJMZEPOE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A after 60 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 393.5, ALogP 4.42, HBA 8, HBD 3, PSA 91.41, QED 0.4
Compound (SMILES): FC(F)(F)c1ccc2nc(Nc3ncc(CCNc4ncnc5ccsc45)s3)[nH]c2c1
InChIKey: FNECROKREKHEJS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A after 60 mins
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 461.5, ALogP 5.44, HBA 8, HBD 3, PSA 91.41, QED 0.31
Compound (SMILES): COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: ZHUOOEGSSFNTNP-JMKDMENQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.61, ALogP 4.57, HBA 4, HBD 2, PSA 66.76, QED 0.67
Compound (SMILES): COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: DLYVTEULDNMQAR-SRNOMOOLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.61, ALogP 3.54, HBA 5, HBD 3, PSA 86.99, QED 0.6
Compound (SMILES): O=C(O)CCC1(c2ccc(-c3ccccc3)cc2)CCCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)C1
InChIKey: WFKBKGKEWUKRGP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 512.53, ALogP 6.68, HBA 3, HBD 2, PSA 78.87, QED 0.37
Compound (SMILES): CCSc1ccc(CC(CC)N(C)O)cc1
InChIKey: TYSYFEFPDPHUTN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells after 48 hrs by neutral red assay
Measurement: EC50 = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 239.38, ALogP 3.44, HBA 3, HBD 1, PSA 23.47, QED 0.61
Compound (SMILES): CCC(N)Cc1ccc(SC)cc1
InChIKey: DTEDVKORISMLCH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells after 48 hrs by neutral red assay
Measurement: EC50 = 17579.24 nM (pChEMBL 4.75)
Descriptors: MW 195.33, ALogP 2.69, HBA 2, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): CCC(Cc1ccc(SC)cc1)NC
InChIKey: JMLCRWOWZIZAEU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells after 48 hrs by neutral red assay
Measurement: EC50 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 209.36, ALogP 2.95, HBA 2, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): CCNC(CC)Cc1ccc(SC)cc1
InChIKey: DVPCSQHSLVMBEG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells after 48 hrs by neutral red assay
Measurement: EC50 = 20941.12 nM (pChEMBL 4.679999828338623)
Descriptors: MW 223.38, ALogP 3.34, HBA 2, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): CCC(Cc1ccc(SC)cc1)NC(C)C
InChIKey: JPJSEWJNHDIYAS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells after 48 hrs by neutral red assay
Measurement: EC50 = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 237.41, ALogP 3.73, HBA 2, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): CCC(Cc1ccc(SC)cc1)NC1CC1
InChIKey: WWIGSCWWTFIJCJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells after 48 hrs by neutral red assay
Measurement: EC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 235.4, ALogP 3.48, HBA 2, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): C#CCNC(CC)Cc1ccc(SC)cc1
InChIKey: LQQBIFPYEKWTOI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells after 48 hrs by neutral red assay
Measurement: EC50 = 18879.91 nM (pChEMBL 4.71999979019165)
Descriptors: MW 233.38, ALogP 2.95, HBA 2, HBD 1, PSA 12.03, QED 0.6
Compound (SMILES): CCC(Cc1ccc(SC)cc1)NCCOC
InChIKey: YSKUUCVOZDYOHE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells after 48 hrs by neutral red assay
Measurement: EC50 = 19142.56 nM (pChEMBL 4.71999979019165)
Descriptors: MW 253.41, ALogP 2.97, HBA 3, HBD 1, PSA 21.26, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)c2nc(NCc3ccncn3)nc3ccsc23)s1
InChIKey: SFYCKRAOKBZQQD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 367.46, ALogP 3.69, HBA 8, HBD 1, PSA 80.66, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)c2nc(NC(=O)c3cccnc3)nc3ccsc23)s1
InChIKey: RMNYIORRJFTYKB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 380.45, ALogP 3.94, HBA 7, HBD 1, PSA 84.84, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)c2nc(NCCc3ccccn3)nc3ccsc23)s1
InChIKey: WBCAKXYDAUCZDG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 380.5, ALogP 4.34, HBA 7, HBD 1, PSA 67.77, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)c2nc(NCCc3cccnc3)nc3ccsc23)s1
InChIKey: MAZVDJYDWJAHPI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 380.5, ALogP 4.34, HBA 7, HBD 1, PSA 67.77, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)c2nc(N(C)Cc3cccnc3)nc3ccsc23)s1
InChIKey: VVLORNBXNONRLN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 2271 nM (pChEMBL 5.639999866485596)
Descriptors: MW 380.5, ALogP 4.32, HBA 7, HBD 0, PSA 58.98, QED 0.48
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1C1CCCCC1
InChIKey: BCODCVMBVICQAV-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 283.34, ALogP 3.17, HBA 6, HBD 1, PSA 82.76, QED 0.78
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC1CC1
InChIKey: LLDVRUBUBPSOMY-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 255.28, ALogP 2.08, HBA 6, HBD 1, PSA 82.76, QED 0.77
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC1CCC1
InChIKey: AYGAZNIMFAQJIL-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 269.31, ALogP 2.47, HBA 6, HBD 1, PSA 82.76, QED 0.79
Compound (SMILES): CC(C)Cn1c(-c2nonc2N)nc2ccccc21
InChIKey: NYUVVVDGKCTKKF-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 257.3, ALogP 2.32, HBA 6, HBD 1, PSA 82.76, QED 0.78
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1-c1ccccc1
InChIKey: DYLCISDYRDBFBG-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 277.29, ALogP 2.66, HBA 6, HBD 1, PSA 82.76, QED 0.61
Compound (SMILES): N#Cc1ccccc1-n1c(-c2nonc2N)nc2ccccc21
InChIKey: SJKMNGCMFFYLLG-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 302.3, ALogP 2.53, HBA 7, HBD 1, PSA 106.55, QED 0.61
Compound (SMILES): c1ccc2[nH]c(Nc3ccc(CCNc4ncnc5ccsc45)cc3)nc2c1
InChIKey: NCBGQRJCNZUAKT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A after 60 mins
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 386.48, ALogP 4.97, HBA 6, HBD 3, PSA 78.52, QED 0.38
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@@H](O)C(C)(C)O
InChIKey: QYYKWTUUCOTGNS-JIIJFUIFSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6M9
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.4, ALogP 3.03, HBA 5, HBD 2, PSA 79.9, QED 0.6
Compound (SMILES): CC(C)=CCC/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12
InChIKey: DBMJZOMNXBSRED-OQLLNIDSSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.4, ALogP 5.61, HBA 4, HBD 0, PSA 52.58, QED 0.43
Compound (SMILES): CCC(Cc1ccc(SC)cc1)NO
InChIKey: HJFQUPKLSAEIPC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells after 48 hrs by neutral red assay
Measurement: EC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 211.33, ALogP 2.71, HBA 3, HBD 2, PSA 32.26, QED 0.58
Compound (SMILES): CCC(Cc1ccc(SC)cc1)N(C)OC
InChIKey: LATQSQSLSPUYSC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells after 48 hrs by neutral red assay
Measurement: EC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 239.38, ALogP 3.22, HBA 3, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): CCC(N)c1ccc(SC)cc1
InChIKey: XPXSFFZVSDWNTP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells after 48 hrs by neutral red assay
Measurement: EC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 181.3, ALogP 2.82, HBA 2, HBD 1, PSA 26.02, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)c2nc(NC(C)c3ccccn3)nc3ccsc23)s1
InChIKey: HCLCMAAQZWVUMV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 380.5, ALogP 4.86, HBA 7, HBD 1, PSA 67.77, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)c2nc(NC(C)c3cccnc3)nc3ccsc23)s1
InChIKey: IRZLOJUOCLXRAI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 380.5, ALogP 4.86, HBA 7, HBD 1, PSA 67.77, QED 0.5
Compound (SMILES): O=C(c1ccc(Cl)s1)c1nc(NCc2cccnc2)nc2ccsc12
InChIKey: GOAWFLXHUPCGQK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 1541 nM (pChEMBL 5.809999942779541)
Descriptors: MW 386.89, ALogP 4.64, HBA 7, HBD 1, PSA 67.77, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)c2nc(NCc3cccnc3)nc3ccsc23)o1
InChIKey: VVZRKEKBQLITNW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 1252 nM (pChEMBL 5.900000095367432)
Descriptors: MW 350.4, ALogP 3.83, HBA 7, HBD 1, PSA 80.91, QED 0.55
Compound (SMILES): O=C(c1cccs1)c1nc(NCc2cccnc2)nc2ccsc12
InChIKey: SOTGHKFMWIRWIT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 352.44, ALogP 3.99, HBA 7, HBD 1, PSA 67.77, QED 0.55
Compound (SMILES): N#Cc1cccc(-n2c(-c3nonc3N)nc3ccccc32)c1
InChIKey: DYVOSGSPMIJGSF-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 302.3, ALogP 2.53, HBA 7, HBD 1, PSA 106.55, QED 0.61
Compound (SMILES): N#Cc1ccc(-n2c(-c3nonc3N)nc3ccccc32)cc1
InChIKey: SGHQPTXSHFASJK-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 302.3, ALogP 2.53, HBA 7, HBD 1, PSA 106.55, QED 0.61
Compound (SMILES): COc1ccccc1-n1c(-c2nonc2N)nc2ccccc21
InChIKey: MBCVVXAAKKFOLG-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 307.31, ALogP 2.67, HBA 7, HBD 1, PSA 91.99, QED 0.63
Compound (SMILES): COc1cccc(-n2c(-c3nonc3N)nc3ccccc32)c1
InChIKey: AVVKTEHJYRDLLI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 307.31, ALogP 2.67, HBA 7, HBD 1, PSA 91.99, QED 0.63
Compound (SMILES): COc1ccc(-n2c(-c3nonc3N)nc3ccccc32)cc1
InChIKey: WLUGHEQVBSMPNH-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 307.31, ALogP 2.67, HBA 7, HBD 1, PSA 91.99, QED 0.63
Compound (SMILES): Nc1nonc1-c1nc2cc(O)ccc2n1C1CCC1
InChIKey: WLLKDVLVMGFFIJ-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 271.28, ALogP 2.1, HBA 7, HBD 2, PSA 102.99, QED 0.74
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(Nc3ccc(CCNc4ncnc5ccsc45)cc3)nc2c1
InChIKey: KJNIEZXVUCYTSQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A after 60 mins
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 454.48, ALogP 5.98, HBA 6, HBD 3, PSA 78.52, QED 0.29
Compound (SMILES): Clc1ccc2[nH]c(Nc3ccc(CCNc4ncnc5ccsc45)cc3)nc2c1
InChIKey: CASBQOFMGDRBRG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A after 60 mins
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 420.93, ALogP 5.62, HBA 6, HBD 3, PSA 78.52, QED 0.33
Compound (SMILES): Fc1cc(CCNc2ncnc3ccsc23)ccc1Nc1nc2cc(C(F)(F)F)ccc2[nH]1
InChIKey: LMSNQXFIZAHXQB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B after 60 mins
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 472.47, ALogP 6.12, HBA 6, HBD 3, PSA 78.52, QED 0.26
Compound (SMILES): C/C(=C\COc1c2ccoc2cc2oc(=O)ccc12)CC[C@@H](O)C(C)(C)O
InChIKey: IXZUPBUEKFXTSD-INMULRNOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 2 mins by Ellman's reaction
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 372.42, ALogP 3.78, HBA 6, HBD 2, PSA 93.04, QED 0.48
Compound (SMILES): COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@]4(C[C@@H]5C[C@]67CC(=O)C[C@H]6CCN6CC[C@@]8(c9cccc(OC)c9N(C4)[C@@]58O)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23
InChIKey: PWQNZSCRPVJZJK-RBUYCUMVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by colorimetric Ellman's assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 730.91, ALogP 4.35, HBA 10, HBD 2, PSA 103.81, QED 0.43
Compound (SMILES): O=C(c1ccsc1)c1nc(NCc2cccnc2)nc2ccsc12
InChIKey: LLJXSKZJJRYROS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 352.44, ALogP 3.99, HBA 7, HBD 1, PSA 67.77, QED 0.55
Compound (SMILES): O=C(c1nccs1)c1nc(NCc2cccnc2)nc2ccsc12
InChIKey: PVAKPKDWHXQJJQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 732 nM (pChEMBL 6.130000114440918)
Descriptors: MW 353.43, ALogP 3.39, HBA 8, HBD 1, PSA 80.66, QED 0.55
Compound (SMILES): O=C(c1cncs1)c1nc(NCc2cccnc2)nc2ccsc12
InChIKey: NTEJRTACMPAJDX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 1715 nM (pChEMBL 5.769999980926514)
Descriptors: MW 353.43, ALogP 3.39, HBA 8, HBD 1, PSA 80.66, QED 0.55
Compound (SMILES): O=C(c1ccccc1)c1nc(NCc2cccnc2)nc2ccsc12
InChIKey: NJLNJHCKQVRQDL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 1619 nM (pChEMBL 5.789999961853027)
Descriptors: MW 346.42, ALogP 3.93, HBA 6, HBD 1, PSA 67.77, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)c2nc(NCc3cccnc3)nc3ccsc23)cc1
InChIKey: MARFDSQKYAEORK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 360.44, ALogP 4.24, HBA 6, HBD 1, PSA 67.77, QED 0.54
Compound (SMILES): Nc1ccc2c(c1)nc(-c1nonc1N)n2C1CCC1
InChIKey: KKSLZAWDUQRHLJ-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 270.3, ALogP 1.98, HBA 7, HBD 2, PSA 108.78, QED 0.69
Compound (SMILES): COc1ccc2c(c1)nc(-c1nonc1N)n2C1CCC1
InChIKey: PEWIXJYBHWXEPB-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 285.31, ALogP 2.4, HBA 7, HBD 1, PSA 91.99, QED 0.79
Compound (SMILES): COC(=O)c1ccc2c(c1)nc(-c1nonc1N)n2C1CCC1
InChIKey: BRAKSBIYJHCMPL-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 313.32, ALogP 2.18, HBA 8, HBD 1, PSA 109.06, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc2c(c1)nc(-c1nonc1N)n2C1CCC1
InChIKey: DVZMVUPDOIJUSH-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 312.33, ALogP 2.35, HBA 7, HBD 2, PSA 111.86, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)nc(-c1nonc1N)n2C1CCC1
InChIKey: WJBVKTYQLWGNGE-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 269.31, ALogP 2.7, HBA 6, HBD 1, PSA 82.76, QED 0.77
Compound (SMILES): Nc1nonc1-c1nc2cc(CO)ccc2n1C1CCC1
InChIKey: WMPGRCGEFQMAES-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 285.31, ALogP 1.89, HBA 7, HBD 2, PSA 102.99, QED 0.76
Compound (SMILES): FC(F)(F)c1cnc2[nH]c(Nc3ccc(CCNc4ncnc5ccsc45)cc3)nc2c1
InChIKey: CCCMIDUAEDVYME-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B after 60 mins
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 455.47, ALogP 5.38, HBA 7, HBD 3, PSA 91.41, QED 0.32
Compound (SMILES): Clc1cnc2[nH]c(Nc3ccc(CCNc4ncnc5ccsc45)cc3)nc2c1
InChIKey: GWMLTDIKRRDXOE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B after 60 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 421.92, ALogP 5.01, HBA 7, HBD 3, PSA 91.41, QED 0.36
Compound (SMILES): COc1ccc(C(C)=O)c(O)c1
InChIKey: UILPJVPSNHJFIK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 166.18, ALogP 1.6, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): COc1ccc(C(=O)c2nc(NCc3cccnc3)nc3ccsc23)cc1
InChIKey: UGWBEJYDDMKSAG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 376.44, ALogP 3.94, HBA 7, HBD 1, PSA 77, QED 0.51
Compound (SMILES): O=C(c1cccnc1)c1nc(NCc2cccnc2)nc2ccsc12
InChIKey: KNUHVKZXMUUEQP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 1168 nM (pChEMBL 5.929999828338623)
Descriptors: MW 347.4, ALogP 3.32, HBA 7, HBD 1, PSA 80.66, QED 0.56
Compound (SMILES): O=C(c1ccncc1)c1nc(NCc2cccnc2)nc2ccsc12
InChIKey: QDJKCEZMCNAFSC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 1942 nM (pChEMBL 5.710000038146973)
Descriptors: MW 347.4, ALogP 3.32, HBA 7, HBD 1, PSA 80.66, QED 0.56
Compound (SMILES): O=C(c1cccs1)c1nc(NCc2cccnc2)nc2cc(Cl)sc12
InChIKey: HWFLOIWTEDBAFA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 386.89, ALogP 4.64, HBA 7, HBD 1, PSA 67.77, QED 0.51
Compound (SMILES): Nc1cc2nc(NCc3cccnc3)nc(C(=O)c3cccs3)c2s1
InChIKey: TWNISLQLWKPWDI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.46, ALogP 3.57, HBA 8, HBD 2, PSA 93.79, QED 0.52
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1-c1ccco1
InChIKey: MPWADXHKWGRJAZ-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.5, ALogP 4.46, HBA 5, HBD 3, PSA 87.39, QED 0.34
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1CCn1cccc1
InChIKey: YFRSUTAFXANULP-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 454.57, ALogP 4.24, HBA 5, HBD 3, PSA 79.18, QED 0.3
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1CCc1ccccc1
InChIKey: XKDPEQFQSLZVJW-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 465.6, ALogP 4.98, HBA 4, HBD 3, PSA 74.25, QED 0.27
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1-c1nc2ccccc2[nH]1
InChIKey: PULBQTCEWMDDKC-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 477.57, ALogP 4.74, HBA 5, HBD 4, PSA 102.93, QED 0.23
Compound (SMILES): O=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(c3)nc(-c3ccoc3)n4C3CCCCC3)CCCC2)cc1
InChIKey: OOLQOYHCEMONID-XNTDXEJSSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 566.66, ALogP 6.58, HBA 6, HBD 3, PSA 126.46, QED 0.21
Compound (SMILES): O=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(c3)nc(-c3ccccn3)n4C3CCCCC3)CCCC2)cc1
InChIKey: KLAOJPFJEJJZAC-QGOAFFKASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 577.69, ALogP 6.38, HBA 6, HBD 3, PSA 126.21, QED 0.21
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc2nsnc12)C(=O)O
InChIKey: ZWWMEDURALZMEV-NSHDSACASA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Displacement of biotinylated-VEGF-A125 from human NRP1 expressed in HUVEC
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 497.58, ALogP 1, HBA 9, HBD 6, PSA 200.25, QED 0.13
Compound (SMILES): O=C1N(CCN2CCCCCC2)CCN1c1cccc(Cl)c1
InChIKey: XRCOCSDAHSAQTP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 321.85, ALogP 3.46, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): CN1CCCCC1CN1CCN(c2cccc(Cl)c2)C1=O
InChIKey: XQVMSBNONFRXFN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 307.82, ALogP 3.07, HBA 2, HBD 0, PSA 26.79, QED 0.86
Compound (SMILES): O=C1N(CCN2CCCCCC2)CCN1c1ccc(Cl)cc1
InChIKey: GIMFULQWEVUBEF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 321.85, ALogP 3.46, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): O=C1N(CCN2CCCCCC2)CCN1c1cc(Cl)cc(Cl)c1
InChIKey: BVVYFGNETCYNNY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 356.3, ALogP 4.11, HBA 2, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): Cc1ccccc1N1CCN(CCN2CCCCCC2)C1=O
InChIKey: DEWALVCCVMLGFD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 301.43, ALogP 3.11, HBA 2, HBD 0, PSA 26.79, QED 0.85